# HG changeset patch
# User tomnl
# Date 1574857870 0
# Node ID b71677d4f9582f927723829483981fffea4b1fe0
# Parent 568e126632950eaf677958f0d88a0da0db105611
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc
diff -r 568e12663295 -r b71677d4f958 averageFragSpectra.R
--- a/averageFragSpectra.R Fri Sep 27 09:12:41 2019 -0400
+++ b/averageFragSpectra.R Wed Nov 27 12:31:10 2019 +0000
@@ -144,14 +144,18 @@
} else{
colnames(av_spectra)[1] <- 'grpid'
av_spectra$grpid <- names(pa@av_spectra)[av_spectra$grpid]
-
- colnames(av_spectra)[2] <- 'fileid'
- av_spectra$avid <- 1:nrow(av_spectra)
+
+ if((length(pa@av_intra_params)>0) || (length(pa@av_inter_params)>0) ){
+ # Add some extra info (only required if av_intra or av_inter performed)
+ colnames(av_spectra)[2] <- 'fileid'
+ av_spectra$avid <- 1:nrow(av_spectra)
+
+ filenames <- sapply(av_spectra$fileid, function(x) names(pa@fileList)[as.integer(x)])
+ # filenames_galaxy <- sapply(av_spectra$fileid, function(x) basename(pa@fileList[as.integer(x)]))
+
+ av_spectra = as.data.frame(append(av_spectra, list(filename = filenames), after=2))
+ }
- filenames <- sapply(av_spectra$fileid, function(x) names(pa@fileList)[as.integer(x)])
- # filenames_galaxy <- sapply(av_spectra$fileid, function(x) basename(pa@fileList[as.integer(x)]))
-
- av_spectra = as.data.frame(append(av_spectra, list(filename = filenames), after=2))
print(head(av_spectra))
write.table(av_spectra, opt$out_peaklist, row.names=FALSE, sep='\t')
diff -r 568e12663295 -r b71677d4f958 combineAnnotations.R
--- a/combineAnnotations.R Fri Sep 27 09:12:41 2019 -0400
+++ b/combineAnnotations.R Wed Nov 27 12:31:10 2019 +0000
@@ -14,15 +14,15 @@
make_option("--ms1_lookup_keepAdducts", type="character", default=NA),
make_option("--ms1_lookup_dbSource", type="character", default="hmdb"),
- make_option(c("-sw","--sm_weight"),type="numeric"),
- make_option(c("-mw","--metfrag_weight"),type="numeric"),
- make_option(c("-cw","--sirius_csi_weight"),type="numeric"),
- make_option(c("-pw","--probmetab_weight"),type="numeric"),
- make_option(c("-lw","--ms1_lookup_weight"),type="numeric"),
- make_option(c("-bw","--biosim_weight"),type="numeric"),
+ make_option("--sm_weight", type="numeric"),
+ make_option("--metfrag_weight", type="numeric"),
+ make_option("--sirius_csi_weight", type="numeric"),
+ make_option("--probmetab_weight", type="numeric"),
+ make_option("--ms1_lookup_weight", type="numeric"),
+ make_option("--biosim_weight", type="numeric"),
make_option("--create_new_database", action="store_true"),
- make_option(c("-o","--outdir"),type="character", default="."),
+ make_option("--outdir", type="character", default="."),
make_option("--compoundDbType", type="character", default="sqlite"),
make_option("--compoundDbPth", type="character", default=NA),
@@ -67,7 +67,8 @@
source_local <- function(fname){ argv <- commandArgs(trailingOnly=FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) }
source_local("dbconfig.R")
}else{
- compoundDbType = compoundDbType
+ compoundDbPth = opt$compoundDbPth
+ compoundDbType = opt$compoundDbType
compoundDbName = NA
compoundDbHost = NA
compoundDbPort = NA
diff -r 568e12663295 -r b71677d4f958 dimsPredictPuritySingle.R
--- a/dimsPredictPuritySingle.R Fri Sep 27 09:12:41 2019 -0400
+++ b/dimsPredictPuritySingle.R Wed Nov 27 12:31:10 2019 +0000
@@ -4,10 +4,13 @@
option_list <- list(
make_option(c("--mzML_file"), type="character"),
+ make_option(c("--mzML_files"), type="character"),
+ make_option(c("--mzML_filename"), type="character", default=''),
+ make_option(c("--mzML_galaxy_names"), type="character", default=''),
make_option(c("--peaks_file"), type="character"),
make_option(c("-o", "--out_dir"), type="character"),
- make_option("--minOffset", default=0.5),
- make_option("--maxOffset", default=0.5),
+ make_option("--minoffset", default=0.5),
+ make_option("--maxoffset", default=0.5),
make_option("--ilim", default=0.05),
make_option("--ppm", default=4),
make_option("--dimspy", action="store_true"),
@@ -25,48 +28,71 @@
print(sessionInfo())
print(opt)
-if (is.null(opt$dimspy)){
+print(opt$mzML_files)
+print(opt$mzML_galaxy_names)
- df <- read.table(opt$peaks_file, header = TRUE, sep='\t')
- filename = NA
- mzml_file <- opt$mzML_file
-}else{
- indf <- read.table(opt$peaks_file,
- header = TRUE, sep='\t', stringsAsFactors = FALSE)
-
+str_to_vec <- function(x){
+ print(x)
+ x <- trimws(strsplit(x, ',')[[1]])
+ return(x[x != ""])
+}
- if (file.exists(opt$mzML_file)){
- mzml_file <- opt$mzML_file
- }else{
-
- filename = colnames(indf)[8:ncol(indf)][opt$file_num_dimspy]
- print(filename)
- # check if the data file is mzML or RAW (can only use mzML currently) so
- # we expect an mzML file of the same name in the same folder
- indf$i <- indf[,colnames(indf)==filename]
- indf[,colnames(indf)==filename] <- as.numeric(indf[,colnames(indf)==filename])
-
- filename = sub("raw", "mzML", filename, ignore.case = TRUE)
- print(filename)
-
- mzml_file <- file.path(opt$mzML_file, filename)
-
- }
-
- df <- indf[4:nrow(indf),]
- if ('blank_flag' %in% colnames(df)){
- df <- df[df$blank_flag==1,]
- }
- colnames(df)[colnames(df)=='m.z'] <- 'mz'
-
- if ('nan' %in% df$mz){
- df[df$mz=='nan',]$mz <- NA
- }
- df$mz <- as.numeric(df$mz)
-
+find_mzml_file <- function(mzML_files, galaxy_names, mzML_filename){
+ mzML_filename <- trimws(mzML_filename)
+ mzML_files <- str_to_vec(mzML_files)
+ galaxy_names <- str_to_vec(galaxy_names)
+ if (mzML_filename %in% galaxy_names){
+ return(mzML_files[galaxy_names==mzML_filename])
+ }else{
+ stop(paste("mzML file not found - ", mzML_filename))
+ }
+}
-
+if (is.null(opt$dimspy)){
+ df <- read.table(opt$peaks_file, header = TRUE, sep='\t')
+ if (file.exists(opt$mzML_file)){
+ mzML_file <- opt$mzML_file
+ }else if (!is.null(opt$mzML_files)){
+ mzML_file <- find_mzml_file(opt$mzML_files, opt$mzML_galaxy_names,
+ opt$mzML_filename)
+ }else{
+ mzML_file <- file.path(opt$mzML_file, filename)
+ }
+}else{
+ indf <- read.table(opt$peaks_file,
+ header = TRUE, sep='\t', stringsAsFactors = FALSE)
+
+ filename <- colnames(indf)[8:ncol(indf)][opt$file_num_dimspy]
+ print(filename)
+ # check if the data file is mzML or RAW (can only use mzML currently) so
+ # we expect an mzML file of the same name in the same folder
+ indf$i <- indf[,colnames(indf)==filename]
+ indf[,colnames(indf)==filename] <- as.numeric(indf[,colnames(indf)==filename])
+
+ filename = sub("raw", "mzML", filename, ignore.case = TRUE)
+ print(filename)
+
+
+ if (file.exists(opt$mzML_file)){
+ mzML_file <- opt$mzML_file
+ }else if (!is.null(opt$mzML_files)){
+ mzML_file <- find_mzml_file(opt$mzML_files, opt$mzML_galaxy_names, filename)
+ }else{
+ mzML_file <- file.path(opt$mzML_file, filename)
+ }
+
+ # Update the dimspy output with the correct information
+ df <- indf[4:nrow(indf),]
+ if ('blank_flag' %in% colnames(df)){
+ df <- df[df$blank_flag==1,]
+ }
+ colnames(df)[colnames(df)=='m.z'] <- 'mz'
+
+ if ('nan' %in% df$mz){
+ df[df$mz=='nan',]$mz <- NA
+ }
+ df$mz <- as.numeric(df$mz)
}
if (!is.null(opt$remove_nas)){
@@ -86,18 +112,14 @@
isotopes <- TRUE
}
-
-
if (is.null(opt$sim)){
sim=FALSE
}else{
sim=TRUE
}
-minOffset = as.numeric(opt$minOffset)
-maxOffset = as.numeric(opt$maxOffset)
-
-
+minOffset = as.numeric(opt$minoffset)
+maxOffset = as.numeric(opt$maxoffset)
if (opt$iwNorm=='none'){
iwNorm = FALSE
@@ -115,9 +137,9 @@
print('FIRST ROWS OF PEAK FILE')
print(head(df))
-print(mzml_file)
+print(mzML_file)
predicted <- msPurity::dimsPredictPuritySingle(df$mz,
- filepth=mzml_file,
+ filepth=mzML_file,
minOffset=minOffset,
maxOffset=maxOffset,
ppm=opt$ppm,
@@ -133,4 +155,9 @@
print(head(predicted))
print(file.path(opt$out_dir, 'dimsPredictPuritySingle_output.tsv'))
-write.table(predicted, file.path(opt$out_dir, 'dimsPredictPuritySingle_output.tsv'), row.names=FALSE, sep='\t')
+
+write.table(predicted,
+ file.path(opt$out_dir, 'dimsPredictPuritySingle_output.tsv'),
+ row.names=FALSE, sep='\t')
+
+
diff -r 568e12663295 -r b71677d4f958 flagRemove.xml
--- a/flagRemove.xml Fri Sep 27 09:12:41 2019 -0400
+++ b/flagRemove.xml Wed Nov 27 12:31:10 2019 +0000
@@ -2,98 +2,92 @@
Tool to flag and remove XCMS grouped peaks from the xcmsSet object based on various thresholds
(e.g. RSD of intensity and retention time).
-
macros.xml
-
-
-
-
-
-
-
-
+
-
-
-
+
+
-
+ classes"/>
+
-
+
-
-
-
-
-
-
+
+
+
+
+
+ is not considered a blank"/>
@@ -104,12 +98,12 @@
-
-
-
+
+
+
@@ -120,23 +114,22 @@
-
-
-
+ if the 'verbose columns' and 'fit gauss' was used with xcms"/>
+
+
-
-
+ e.g '1,20,30,56'"/>
+
@@ -147,8 +140,10 @@
-
+
diff -r 568e12663295 -r b71677d4f958 macros.xml
--- a/macros.xml Fri Sep 27 09:12:41 2019 -0400
+++ b/macros.xml Wed Nov 27 12:31:10 2019 +0000
@@ -1,40 +1,46 @@
- 1.11.4
- 0.2.7
+ 1.12.0
+ 0
bioconductor-mspurity
+ bioconductor-camera
+ bioconductor-xcms
+ bioconductor-mspuritydata
+ r-optparse
+ r-rpostgres
+ r-rmysql
-
-
-
-
+
-
+
@@ -44,7 +50,7 @@
-
-
@@ -95,24 +101,23 @@
-
-
-
+
-
+
@@ -127,13 +132,13 @@
-
-
+
+
-
+
@@ -142,7 +147,7 @@
-
+
@@ -155,7 +160,7 @@
-
@@ -165,7 +170,7 @@
-
@@ -178,7 +183,7 @@
-
@@ -193,9 +198,9 @@
label="Filter on retention time range?"
help="Filter the spectra between two points of retention time range"/>
-
-
@@ -209,7 +214,7 @@
label="Filter on accessions?"
help="Filter on unique accessions IDs (e.g. from MassBank and MoNA)"/>
-
@@ -223,7 +228,7 @@
-
-
@@ -303,7 +308,7 @@
-
@@ -313,7 +318,7 @@
-
@@ -327,7 +332,7 @@
-
+
@@ -339,7 +344,7 @@
-
diff -r 568e12663295 -r b71677d4f958 spectralMatching.R
--- a/spectralMatching.R Fri Sep 27 09:12:41 2019 -0400
+++ b/spectralMatching.R Wed Nov 27 12:31:10 2019 +0000
@@ -90,6 +90,104 @@
print(opt)
+# check if the sqlite databases have any spectra
+checkSPeakMeta <- function(dbPth, nme){
+ if(is.null(dbPth)){
+ return(TRUE)
+ }else if ((file.exists(dbPth)) & (file.info(dbPth)$size>0)){
+ con <- DBI::dbConnect(RSQLite::SQLite(), dbPth)
+ if (DBI::dbExistsTable(con, "s_peak_meta")){
+ spm <- DBI::dbGetQuery(con, 'SELECT * FROM s_peak_meta ORDER BY ROWID ASC LIMIT 1')
+ return(TRUE)
+ }else if(DBI::dbExistsTable(con, "library_spectra_meta")){
+ spm <- DBI::dbGetQuery(con, 'SELECT * FROM library_spectra_meta ORDER BY ROWID ASC LIMIT 1')
+ return(TRUE)
+ }else{
+ print(paste("No spectra available for ",nme))
+ return(FALSE)
+ }
+ }else{
+ print(paste("file empty or does not exist for", nme))
+ return(FALSE)
+ }
+
+
+}
+
+
+addQueryNameColumn <- function(sm){
+ if (is.null(sm$matchedResults) || length(sm$matchedResults)==1 || nrow(sm$matchedResults)==0){
+ return(sm)
+ }
+
+ con <- DBI::dbConnect(RSQLite::SQLite(),sm$q_dbPth)
+ if (DBI::dbExistsTable(con, "s_peak_meta")){
+ spm <- DBI::dbGetQuery(con, 'SELECT pid, name AS query_entry_name FROM s_peak_meta')
+ }else if(DBI::dbExistsTable(con, "library_spectra_meta")){
+ spm <- DBI::dbGetQuery(con, 'SELECT id AS pid, name AS query_entry_name FROM library_spectra_meta')
+ }
+ print(sm$matchedResults)
+ if ('pid' %in% colnames(sm$matchedResults)){
+ sm$matchedResults <- merge(sm$matchedResults, spm, by.x='pid', by.y='pid')
+ }else{
+ sm$matchedResults <- merge(sm$matchedResults, spm, by.x='qpid', by.y='pid')
+ }
+
+ print(sm$xcmsMatchedResults)
+ if (is.null(sm$xcmsMatchedResults) || length(sm$xcmsMatchedResults)==1 || nrow(sm$xcmsMatchedResults)==0){
+ return(sm)
+ }else{
+ if ('pid' %in% colnames(sm$xcmsMatchedResults)){
+ sm$xcmsMatchedResults<- merge(sm$xcmsMatchedResults, spm, by.x='pid', by.y='pid')
+ }else{
+ sm$xcmsMatchedResults <- merge(sm$xcmsMatchedResults, spm, by.x='qpid', by.y='pid')
+ }
+ }
+
+ return(sm)
+
+}
+
+
+updateDbF <- function(q_con, l_con){
+ message('Adding extra details to database')
+ q_con <- DBI::dbConnect(RSQLite::SQLite(),sm$q_dbPth)
+ if (DBI::dbExistsTable(q_con, "l_s_peak_meta")){
+ l_s_peak_meta <- DBI::dbGetQuery(q_con, 'SELECT * FROM l_s_peak_meta')
+ colnames(l_s_peak_meta)[1] <- 'pid'
+ }
+
+ l_con <- DBI::dbConnect(RSQLite::SQLite(),l_dbPth)
+ if (DBI::dbExistsTable(l_con, "s_peaks")){
+ l_s_peaks <- DBI::dbGetQuery(q_con, sprintf("SELECT * FROM s_peaks WHERE pid in (%s)", paste(unique(l_s_peak_meta$pid), collapse=',')))
+
+ }else if(DBI::dbExistsTable(l_con, "library_spectra")){
+ l_s_peaks <- DBI::dbGetQuery(l_con, sprintf("SELECT * FROM library_spectra
+ WHERE library_spectra_meta_id in (%s)", paste(unique(l_s_peak_meta$pid), collapse=',')))
+ }else{
+ l_s_peaks = NULL
+ }
+
+ if (DBI::dbExistsTable(l_con, "source")){
+ l_source <- DBI::dbGetQuery(l_con, 'SELECT * FROM source')
+ }else if (DBI::dbExistsTable(l_con, "library_spectra_source")) {
+ l_source <- DBI::dbGetQuery(l_con, 'SELECT * FROM library_spectra_source')
+ }else{
+ l_source = NULL
+ }
+
+ if (!is.null(l_s_peaks)){
+ DBI::dbWriteTable(q_con, name='l_s_peaks', value=l_s_peaks, row.names=FALSE, append=TRUE)
+ }
+
+ if (!is.null(l_source)){
+ DBI::dbWriteTable(q_con, name='l_source', value=l_source, row.names=FALSE, append=TRUE)
+ }
+
+
+}
+
+
extractMultiple <- function(optParam){
if (!is.na(optParam)){
param <- trimws(strsplit(optParam, ',')[[1]])
@@ -118,8 +216,6 @@
}
-
-
q_polarity <- extractMultiple(opt$q_polarity)
l_polarity <- extractMultiple(opt$l_polarity)
@@ -193,118 +289,80 @@
q_rtrangeMin <- NA
}
-
-
-sm <- msPurity::spectralMatching(
- q_purity = opt$q_purity,
- l_purity = opt$l_purity,
-
- q_ppmProd = opt$q_ppmProd,
- l_ppmProd = opt$l_ppmProd,
-
- q_ppmPrec = opt$q_ppmPrec,
- l_ppmPrec = opt$l_ppmPrec,
-
- q_raThres = opt$q_raThres,
- l_raThres = opt$l_raThres,
-
- q_pol = q_polarity,
- l_pol = l_polarity,
-
- q_xcmsGroups = q_xcmsGroups,
- l_xcmsGroups = l_xcmsGroups,
-
- q_pids = q_pids,
- l_pids = l_pids,
-
- q_sources = q_sources,
- l_sources = l_sources,
-
- q_instrumentTypes = q_instrumentTypes,
- l_instrumentTypes = l_instrumentTypes,
-
- q_spectraFilter= q_spectraFilter,
- l_spectraFilter= l_spectraFilter,
-
- l_rtrange=c(l_rtrangeMin, l_rtrangeMax),
- q_rtrange=c(q_rtrangeMin, q_rtrangeMax),
-
- q_accessions = opt$q_accessions,
- l_accessions= opt$l_accessions,
-
- raW = opt$raW,
- mzW = opt$mzW,
- rttol=opt$rttol,
- cores=opt$cores,
-
- copyDb=copyDb,
- updateDb=updateDb,
- outPth = "db_with_spectral_matching.sqlite",
-
- q_dbPth = q_dbPth,
- q_dbType = q_dbType,
- q_dbName = q_dbName,
- q_dbHost = q_dbHost,
- q_dbUser = q_dbUser,
- q_dbPass = q_dbPass,
- q_dbPort = q_dbPort,
+q_check <- checkSPeakMeta(opt$q_dbPth, 'query')
+l_check <- checkSPeakMeta(opt$l_dbPth, 'library')
- l_dbPth = l_dbPth,
- l_dbType = l_dbType,
- l_dbName = l_dbName,
- l_dbHost = l_dbHost,
- l_dbUser = l_dbUser,
- l_dbPass = l_dbPass,
- l_dbPort = l_dbPort
-
- )
-
-
-
-write.table(sm$matchedResults, 'matched_results.tsv', sep = '\t', row.names = FALSE, col.names = TRUE)
-write.table(sm$xcmsMatchedResults, 'xcms_matched_results.tsv', sep = '\t', row.names = FALSE, col.names = TRUE)
-
-
-# Add extra details from library spectra in resulting database
-# First get all the ids from the l_s_peak_meta from the query database
-if(updateDb){
- message('Adding extra details to database')
- q_con <- DBI::dbConnect(RSQLite::SQLite(),sm$q_dbPth)
- if (DBI::dbExistsTable(q_con, "l_s_peak_meta")){
- l_s_peak_meta <- DBI::dbGetQuery(q_con, 'SELECT * FROM l_s_peak_meta')
- colnames(l_s_peak_meta)[1] <- 'pid'
- }
-
- l_con <- DBI::dbConnect(RSQLite::SQLite(),l_dbPth)
- if (DBI::dbExistsTable(l_con, "s_peaks")){
- l_s_peaks <- DBI::dbGetQuery(q_con, sprintf("SELECT * FROM s_peaks WHERE pid in (%s)", paste(unique(l_s_peak_meta$pid), collapse=',')))
-
- }else if(DBI::dbExistsTable(l_con, "library_spectra")){
- l_s_peaks <- DBI::dbGetQuery(l_con, sprintf("SELECT * FROM library_spectra
- WHERE library_spectra_meta_id in (%s)", paste(unique(l_s_peak_meta$pid), collapse=',')))
- }else{
- l_s_peaks = NULL
- }
-
- if (DBI::dbExistsTable(l_con, "source")){
- l_source <- DBI::dbGetQuery(l_con, 'SELECT * FROM source')
- }else if (DBI::dbExistsTable(l_con, "library_spectra_source")) {
- l_source <- DBI::dbGetQuery(l_con, 'SELECT * FROM library_spectra_source')
- }else{
- l_source = NULL
- }
-
- if (!is.null(l_s_peaks)){
- DBI::dbWriteTable(q_con, name='l_s_peaks', value=l_s_peaks, row.names=FALSE, append=TRUE)
- }
-
- if (!is.null(l_source)){
- DBI::dbWriteTable(q_con, name='l_source', value=l_source, row.names=FALSE, append=TRUE)
- }
-
+if (q_check && l_check){
+ sm <- msPurity::spectralMatching(
+ q_purity = opt$q_purity,
+ l_purity = opt$l_purity,
+
+ q_ppmProd = opt$q_ppmProd,
+ l_ppmProd = opt$l_ppmProd,
+
+ q_ppmPrec = opt$q_ppmPrec,
+ l_ppmPrec = opt$l_ppmPrec,
+
+ q_raThres = opt$q_raThres,
+ l_raThres = opt$l_raThres,
+
+ q_pol = q_polarity,
+ l_pol = l_polarity,
+
+ q_xcmsGroups = q_xcmsGroups,
+ l_xcmsGroups = l_xcmsGroups,
+
+ q_pids = q_pids,
+ l_pids = l_pids,
+
+ q_sources = q_sources,
+ l_sources = l_sources,
+
+ q_instrumentTypes = q_instrumentTypes,
+ l_instrumentTypes = l_instrumentTypes,
+
+ q_spectraFilter= q_spectraFilter,
+ l_spectraFilter= l_spectraFilter,
+
+ l_rtrange=c(l_rtrangeMin, l_rtrangeMax),
+ q_rtrange=c(q_rtrangeMin, q_rtrangeMax),
+
+ q_accessions = opt$q_accessions,
+ l_accessions= opt$l_accessions,
+
+ raW = opt$raW,
+ mzW = opt$mzW,
+ rttol=opt$rttol,
+ cores=opt$cores,
+
+ copyDb=copyDb,
+ updateDb=updateDb,
+ outPth = "db_with_spectral_matching.sqlite",
+
+ q_dbPth = q_dbPth,
+ q_dbType = q_dbType,
+ q_dbName = q_dbName,
+ q_dbHost = q_dbHost,
+ q_dbUser = q_dbUser,
+ q_dbPass = q_dbPass,
+ q_dbPort = q_dbPort,
+
+ l_dbPth = l_dbPth,
+ l_dbType = l_dbType,
+ l_dbName = l_dbName,
+ l_dbHost = l_dbHost,
+ l_dbUser = l_dbUser,
+ l_dbPass = l_dbPass,
+ l_dbPort = l_dbPort
+
+ )
+
+ sm <- addQueryNameColumn(sm)
+ # Get name of the query results (and merged with the data frames)
+ write.table(sm$matchedResults, 'matched_results.tsv', sep = '\t', row.names = FALSE, col.names = TRUE)
+ write.table(sm$xcmsMatchedResults, 'xcms_matched_results.tsv', sep = '\t', row.names = FALSE, col.names = TRUE)
+
+ if(updateDb){
+ updateDbF(q_con, l_con)
+ }
}
-
-
-
-
-
diff -r 568e12663295 -r b71677d4f958 test-data/averageFragSpectra_output_all.RData
Binary file test-data/averageFragSpectra_output_all.RData has changed
diff -r 568e12663295 -r b71677d4f958 test-data/averageFragSpectra_output_all_only.RData
Binary file test-data/averageFragSpectra_output_all_only.RData has changed
diff -r 568e12663295 -r b71677d4f958 test-data/averageFragSpectra_output_all_only.tsv
--- a/test-data/averageFragSpectra_output_all_only.tsv Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/averageFragSpectra_output_all_only.tsv Wed Nov 27 12:31:10 2019 +0000
@@ -1,1752 +1,1752 @@
-"grpid" "fileid" "filename" "mz" "i" "snr" "rsd" "count" "total" "inPurity" "ra" "frac" "snr_pass_flag" "minnum_pass_flag" "minfrac_pass_flag" "ra_pass_flag" "pass_flag" "method" "avid"
-"12" 1 "LCMSMS_2.mzML" 112.050884246826 502873.46875 1.49559682565184 17.5046020693718 2 2 1 100 1 TRUE TRUE TRUE TRUE TRUE "all" 1
-"12" 2 "LCMSMS_1.mzML" 126.53768157959 2499.31469726562 0.00880634869631973 NA 1 2 1 0.442264803855417 0.5 TRUE TRUE TRUE TRUE TRUE "all" 2
-"14" 2 "LCMSMS_1.mzML" 113.000061035156 54011.0390625 2.57691623237519 34.1018464932833 2 3 0.736066781523093 9.7374815297203 0.666666666666667 TRUE TRUE TRUE TRUE TRUE "all" 3
-"14" 4 "LCMS_1.mzML" 113.034805297852 7964904.5 1.98330787483505 91.7520832138417 3 3 1 100 1 TRUE TRUE TRUE TRUE TRUE "all" 4
-"17" 3 "LCMS_2.mzML" 116.016609191895 4434.369140625 1 75.0366299915493 5 6 1 2.86539049089055 0.833333333333333 TRUE TRUE TRUE TRUE TRUE "all" 5
-"17" 4 "LCMS_1.mzML" 116.070896148682 157547.453125 19.6548353907486 126.209327379484 6 6 1 100 1 TRUE TRUE TRUE TRUE TRUE "all" 6
-"17" 5 NA 116.107261657715 6152.61499023438 0.956173791148399 62.7691199937618 4 6 0.994688094344781 4.81700933424858 0.666666666666667 TRUE TRUE TRUE TRUE TRUE "all" 7
-"41" 5 NA 132.102035522461 338114.46875 1.93796749436666 132.612605267933 6 6 1 100 1 TRUE TRUE TRUE TRUE TRUE "all" 8
-"47" 4 "LCMS_1.mzML" 110.035266876221 290341.673828125 13.283727458927 129.821929164576 4 4 1 4.39610206588215 1 TRUE TRUE TRUE TRUE TRUE "all" 9
-"47" 6 NA 112.050743103027 12029.1610107422 0.933419422280179 135.193058609705 4 4 1 0.257907789757246 1 TRUE TRUE TRUE TRUE TRUE "all" 10
-"47" 8 NA 119.035442352295 200743.407226562 10.2590441788969 132.761708401777 4 4 1 3.17391657883486 1 TRUE TRUE TRUE TRUE TRUE "all" 11
-"47" 13 NA 137.045837402344 6519742.5 301.707275676269 130.53812412249 4 4 1 100 1 TRUE TRUE TRUE TRUE TRUE "all" 12
-"48" 4 "LCMS_1.mzML" 110.060367584229 94015.55859375 7.53431608997763 137.313817205995 8 8 0.90879349887876 6.08202565234109 1 TRUE TRUE TRUE TRUE TRUE "all" 13
-"48" 5 NA 110.071681976318 7003.96740722656 1.61868644745285 69.7750610286884 4 8 0.685069318171717 0.524145310011101 0.5 TRUE TRUE TRUE TRUE TRUE "all" 14
-"48" 21 NA 138.054893493652 1430074.53125 73.5860610306053 140.532647936552 8 8 0.90879349887876 100 1 TRUE TRUE TRUE TRUE TRUE "all" 15
-"48" 32 NA 154.049659729004 14833.1328125 1 90.7138053298562 4 8 0.580512025837304 0.275005890533781 0.5 TRUE TRUE TRUE TRUE TRUE "all" 16
-"49" 1 "LCMSMS_2.mzML" 110.035133361816 4197.11962890625 1 NA 1 2 0.786277688323535 1.02653133134194 0.5 TRUE TRUE TRUE TRUE TRUE "all" 17
-"49" 2 "LCMSMS_1.mzML" 111.032066345215 3606.22302246094 0.462338837469477 26.3932002747712 2 2 0.791549860789046 0.741714343653164 1 TRUE TRUE TRUE TRUE TRUE "all" 18
-"49" 3 "LCMS_2.mzML" 111.038753509521 22056.884765625 2.96658715186508 16.7999273043384 2 2 0.791549860789046 4.58563062067649 1 TRUE TRUE TRUE TRUE TRUE "all" 19
-"49" 4 "LCMS_1.mzML" 120.031585693359 3442.69409179688 0.820251600189444 NA 1 2 0.786277688323535 0.842013967177829 0.5 TRUE TRUE TRUE TRUE TRUE "all" 20
-"49" 5 NA 120.038921356201 14920.083984375 1.79733456294024 38.1982171458533 2 2 0.791549860789046 3.02787468536299 1 TRUE TRUE TRUE TRUE TRUE "all" 21
-"49" 6 NA 131.267166137695 2650.74243164062 0.631562277468702 NA 1 2 0.786277688323535 0.648318465515296 0.5 TRUE TRUE TRUE TRUE TRUE "all" 22
-"49" 7 NA 137.396865844727 3584.59228515625 0.189160230812614 NA 1 2 0.796822033254558 0.641676942711624 0.5 TRUE TRUE TRUE TRUE TRUE "all" 23
-"49" 8 NA 138.050010681152 483746.53125 63.4472415561396 21.891534281712 2 2 0.791549860789046 100 1 TRUE TRUE TRUE TRUE TRUE "all" 24
-"51" 1 "LCMSMS_2.mzML" 108.959754943848 2408.8056640625 0.0170069383724454 NA 1 2 1 0.0909056422771568 0.5 TRUE TRUE TRUE TRUE TRUE "all" 25
-"51" 2 "LCMSMS_1.mzML" 114.089179992676 568595.515625 1.08790481407743 71.6459546083282 2 2 1 10.699108716044 1 TRUE TRUE TRUE TRUE TRUE "all" 26
-"51" 3 "LCMS_2.mzML" 140.06812286377 5286829.375 10.2566080455824 70.5402270492406 2 2 1 100 1 TRUE TRUE TRUE TRUE TRUE "all" 27
-"51" 4 "LCMS_1.mzML" 143.032638549805 2735.88037109375 0.0193161904091102 NA 1 2 1 0.103249077349102 0.5 TRUE TRUE TRUE TRUE TRUE "all" 28
-"62" 1 "LCMSMS_2.mzML" 100.021862030029 18680.7416992188 4.02661010995664 50.6242473729593 2 4 0.910692114498729 5.13524499797925 0.5 TRUE TRUE TRUE TRUE TRUE "all" 29
-"62" 4 "LCMS_1.mzML" 108.055770874023 9930.2236328125 0.966419359398943 82.9422144870317 3 4 0.983625855342406 0.922950893153297 0.75 TRUE TRUE TRUE TRUE TRUE "all" 30
-"62" 8 NA 118.06534576416 13944.4609375 2.5223836470695 35.2550366748203 3 4 0.983625855342406 1.29604862414984 0.75 TRUE TRUE TRUE TRUE TRUE "all" 31
-"62" 10 NA 128.070503234863 21271.6337890625 1.20665785928341 77.0621839706153 2 4 0.991812927671203 0.545064869817757 0.5 TRUE TRUE TRUE TRUE TRUE "all" 32
-"62" 12 NA 130.049789428711 3144.66137695312 0.681279216180058 143.188333787597 3 4 0.983625855342406 0.915377550660179 0.75 TRUE TRUE TRUE TRUE TRUE "all" 33
-"62" 13 NA 130.086532592773 3415.60205078125 0.584569429146013 16.7716095922357 2 4 0.991812927671203 0.285535648143351 0.5 TRUE TRUE TRUE TRUE TRUE "all" 34
-"62" 15 NA 146.028373718262 7016.0517578125 1.03248204997217 66.3824419685578 2 4 0.910692114498729 1.15090203937058 0.5 TRUE TRUE TRUE TRUE TRUE "all" 35
-"62" 16 NA 146.059921264648 10817.2392578125 2.11836983977041 16.8920904091654 2 4 0.910692114498729 2.62789650197017 0.5 TRUE TRUE TRUE TRUE TRUE "all" 36
-"62" 17 NA 146.117546081543 1193844 202.887621677079 164.576974051271 4 4 0.991812927671203 100 1 TRUE TRUE TRUE TRUE TRUE "all" 37
-"63" 1 "LCMSMS_2.mzML" 101.071311950684 3386.74780273438 0.699855117949827 21.7104314556744 4 4 0.957191303823293 0.105855670006791 1 TRUE TRUE TRUE TRUE TRUE "all" 38
-"63" 3 "LCMS_2.mzML" 102.055267333984 4384.31787109375 0.540195071743563 15.0389882156732 2 4 0.957191303823293 0.129630049484438 0.5 TRUE TRUE TRUE TRUE TRUE "all" 39
-"63" 5 NA 103.054622650146 211069.8828125 40.2821922106902 7.9487524062521 4 4 0.957191303823293 6.37198695327386 1 TRUE TRUE TRUE TRUE TRUE "all" 40
-"63" 7 NA 119.049335479736 3319974.875 634.399502453737 4.96643399209547 4 4 0.957191303823293 100 1 TRUE TRUE TRUE TRUE TRUE "all" 41
-"63" 8 NA 120.011459350586 3004.84851074219 0.689607676783627 16.9525155779711 2 4 0.960413165628843 0.0957285546756386 0.5 TRUE TRUE TRUE TRUE TRUE "all" 42
-"63" 12 NA 129.070129394531 3654.64453125 0.729615242555957 17.1468083854227 3 4 0.980928808379244 0.111489135806518 0.75 TRUE TRUE TRUE TRUE TRUE "all" 43
-"63" 14 NA 130.050025939941 67427.23828125 12.689307803826 9.16045448441521 4 4 0.957191303823293 2.0044030838727 1 TRUE TRUE TRUE TRUE TRUE "all" 44
-"63" 16 NA 130.086265563965 95351.70703125 18.2270233317431 12.1840217277147 4 4 0.957191303823293 2.87236215923085 1 TRUE TRUE TRUE TRUE TRUE "all" 45
-"63" 19 NA 147.043975830078 940372.3125 182.499197378053 6.80903463350918 4 4 0.957191303823293 27.8178696495191 1 TRUE TRUE TRUE TRUE TRUE "all" 46
-"63" 22 NA 147.112724304199 9610.06469726562 1.24731310596582 48.0125983245153 4 4 0.957191303823293 0.293088433832737 1 TRUE TRUE TRUE TRUE TRUE "all" 47
-"63" 24 NA 160.075386047363 7738.67065429688 0.815994278010866 72.5458665168006 2 4 0.933138750000562 0.229735268009004 0.5 TRUE TRUE TRUE TRUE TRUE "all" 48
-"63" 25 NA 160.076179504395 3540.6630859375 0.785829797869567 16.47480033576 2 4 0.984465719451575 0.111593424337005 0.5 TRUE TRUE TRUE TRUE TRUE "all" 49
-"66" 1 "LCMSMS_2.mzML" 102.001239776611 494904.296875 59.6815333377976 21.8727247608901 2 2 1 28.0368703885089 1 TRUE TRUE TRUE TRUE TRUE "all" 50
-"66" 2 "LCMSMS_1.mzML" 102.037693023682 32286.736328125 3.86702622180781 23.4190603104885 2 2 1 1.82646970322853 1 TRUE TRUE TRUE TRUE TRUE "all" 51
-"66" 3 "LCMS_2.mzML" 102.055305480957 25863.833984375 3.86385651325153 32.3908003658157 2 2 1 1.53856307081393 1 TRUE TRUE TRUE TRUE TRUE "all" 52
-"66" 4 "LCMS_1.mzML" 102.902954101562 2297.19018554688 0.476115324731577 NA 1 2 1 0.149742941795958 0.5 TRUE TRUE TRUE TRUE TRUE "all" 53
-"66" 5 NA 103.082748413086 2655.95483398438 0.550472836864324 NA 1 2 1 0.173129109039501 0.5 TRUE TRUE TRUE TRUE TRUE "all" 54
-"66" 6 NA 120.011615753174 1759045.5 215.662496888936 18.0857377746788 2 2 1 100 1 TRUE TRUE TRUE TRUE TRUE "all" 55
-"66" 7 NA 122.01634979248 2559.43994140625 0.530469173384312 NA 1 2 1 0.166837760577062 0.5 TRUE TRUE TRUE TRUE TRUE "all" 56
-"66" 8 NA 130.050086975098 16121.740234375 2.21096763717784 9.30962037069895 2 2 1 0.939587339958156 1 TRUE TRUE TRUE TRUE TRUE "all" 57
-"66" 9 NA 130.086097717285 5192.6826171875 0.658869249106877 10.0175301362333 2 2 1 0.297388453413598 1 TRUE TRUE TRUE TRUE TRUE "all" 58
-"66" 10 NA 131.052658081055 3329.10791015625 0.689990451675713 NA 1 2 1 0.21700876799816 0.5 TRUE TRUE TRUE TRUE TRUE "all" 59
-"66" 11 NA 131.053466796875 4939.97802734375 0.282280363119732 NA 1 2 1 0.248990592679946 0.5 TRUE TRUE TRUE TRUE TRUE "all" 60
-"66" 12 NA 131.089218139648 4804.13818359375 0.274518198954703 NA 1 2 1 0.242143832832504 0.5 TRUE TRUE TRUE TRUE TRUE "all" 61
-"66" 13 NA 131.089935302734 3828.04296875 0.793399663911129 NA 1 2 1 0.249531980011266 0.5 TRUE TRUE TRUE TRUE TRUE "all" 62
-"66" 14 NA 133.019264221191 32773.8134765625 4.19974005907012 7.64542640458741 2 2 1 1.88104155577451 1 TRUE TRUE TRUE TRUE TRUE "all" 63
-"66" 15 NA 134.02668762207 3603.13940429688 0.746786181798678 NA 1 2 1 0.234871582464081 0.5 TRUE TRUE TRUE TRUE TRUE "all" 64
-"66" 16 NA 134.027465820312 5199.03125 0.297083189641222 NA 1 2 1 0.262047698417624 0.5 TRUE TRUE TRUE TRUE TRUE "all" 65
-"66" 17 NA 148.042625427246 1528721.5625 187.414224182814 18.0981825670677 2 2 1 86.9053172725607 1 TRUE TRUE TRUE TRUE TRUE "all" 66
-"66" 18 NA 157.48600769043 2885.98486328125 0.164911028076602 NA 1 2 1 0.145462809266813 0.5 TRUE TRUE TRUE TRUE TRUE "all" 67
-"66" 19 NA 160.701766967773 2493.13793945312 0.516727429496985 NA 1 2 1 0.162515847275374 0.5 TRUE TRUE TRUE TRUE TRUE "all" 68
-"67" 1 "LCMSMS_2.mzML" 104.016593933105 35712.279296875 1.78315911171943 10.792362835169 2 2 0.837806194968436 1.47716568258613 1 TRUE TRUE TRUE TRUE TRUE "all" 69
-"67" 2 "LCMSMS_1.mzML" 109.031856536865 23852.3662109375 1.18690073334605 14.8278688655582 2 2 0.837806194968436 0.989372278889196 1 TRUE TRUE TRUE TRUE TRUE "all" 70
-"67" 3 "LCMS_2.mzML" 110.097152709961 2624.76928710938 0.128391949633067 NA 1 2 0.835356522321461 0.110377723149363 0.5 TRUE TRUE TRUE TRUE TRUE "all" 71
-"67" 4 "LCMS_1.mzML" 111.011154174805 2415346 120.462574649164 2.18734031106696 2 2 0.837806194968436 100 1 TRUE TRUE TRUE TRUE TRUE "all" 72
-"67" 5 NA 112.343109130859 2894.3193359375 0.147040002968798 NA 1 2 0.840255867615411 0.11800525587069 0.5 TRUE TRUE TRUE TRUE TRUE "all" 73
-"67" 6 NA 113.01549911499 5338.9716796875 0.265734901296371 12.9724070446773 2 2 0.837806194968436 0.221410335679129 1 TRUE TRUE TRUE TRUE TRUE "all" 74
-"67" 7 NA 115.005714416504 3792.97241210938 0.192694243448601 NA 1 2 0.840255867615411 0.154644539199215 0.5 TRUE TRUE TRUE TRUE TRUE "all" 75
-"67" 8 NA 116.986122131348 54931.22265625 2.73880738500959 0.0592138866781264 2 2 0.837806194968436 2.27481786991257 1 TRUE TRUE TRUE TRUE TRUE "all" 76
-"67" 9 NA 120.011371612549 254724.15625 12.7153187892549 8.80428585825824 2 2 0.837806194968436 10.5384393990954 1 TRUE TRUE TRUE TRUE TRUE "all" 77
-"67" 10 NA 121.015331268311 3790.49938964844 0.188676957217708 12.4322230453696 2 2 0.837806194968436 0.157184993859146 1 TRUE TRUE TRUE TRUE TRUE "all" 78
-"67" 11 NA 121.028656005859 78045.68359375 3.8907219891717 1.10710263133253 2 2 0.837806194968436 3.23240688691837 1 TRUE TRUE TRUE TRUE TRUE "all" 79
-"67" 12 NA 121.038391113281 5323.67114257812 0.265514718541711 2.26636637097644 2 2 0.837806194968436 0.220408385378639 1 TRUE TRUE TRUE TRUE TRUE "all" 80
-"67" 13 NA 121.065780639648 3160.08813476562 0.154577348427337 NA 1 2 0.835356522321461 0.132889140001664 0.5 TRUE TRUE TRUE TRUE TRUE "all" 81
-"67" 14 NA 125.026542663574 18349.87890625 0.914596243923331 2.57080530259988 2 2 0.837806194968436 0.760115949347148 1 TRUE TRUE TRUE TRUE TRUE "all" 82
-"67" 15 NA 129.021514892578 76939.79296875 3.83433262922102 3.55858401687138 2 2 0.837806194968436 3.18745863436664 1 TRUE TRUE TRUE TRUE TRUE "all" 83
-"67" 16 NA 131.049354553223 7661.98791503906 0.385489575941093 67.8409572319344 2 2 0.837806194968436 0.314942831026264 1 TRUE TRUE TRUE TRUE TRUE "all" 84
-"67" 17 NA 132.047546386719 5366.337890625 0.272625874267425 NA 1 2 0.840255867615411 0.218792746193869 0.5 TRUE TRUE TRUE TRUE TRUE "all" 85
-"67" 18 NA 134.026878356934 154087.6953125 7.68840785800631 5.55533720237621 2 2 0.837806194968436 6.37717841968675 1 TRUE TRUE TRUE TRUE TRUE "all" 86
-"67" 19 NA 134.996475219727 54266.62109375 2.70226057482547 9.47726597670188 2 2 0.837806194968436 2.24961007015977 1 TRUE TRUE TRUE TRUE TRUE "all" 87
-"67" 20 NA 136.622482299805 2669.64990234375 0.130587308180948 NA 1 2 0.835356522321461 0.112265058599165 0.5 TRUE TRUE TRUE TRUE TRUE "all" 88
-"67" 21 NA 140.001815795898 5908.6142578125 0.294799840435304 5.09310520398453 2 2 0.837806194968436 0.244550307965032 1 TRUE TRUE TRUE TRUE TRUE "all" 89
-"67" 22 NA 149.026321411133 1661629.9375 82.8553658663526 0.699630956453268 2 2 0.837806194968436 68.8058919882992 1 TRUE TRUE TRUE TRUE TRUE "all" 90
-"67" 23 NA 152.037406921387 23825.5322265625 1.18989858193318 12.4259890979655 2 2 0.837806194968436 0.985318323568128 1 TRUE TRUE TRUE TRUE TRUE "all" 91
-"67" 24 NA 153.007194519043 11686.4731445312 0.583505149866038 10.5976836666578 2 2 0.837806194968436 0.483397458957242 1 TRUE TRUE TRUE TRUE TRUE "all" 92
-"67" 25 NA 158.012702941895 18203.15625 0.906697549976717 7.39274318400496 2 2 0.837806194968436 0.754435723996455 1 TRUE TRUE TRUE TRUE TRUE "all" 93
-"68" 2 "LCMSMS_1.mzML" 102.055404663086 2102817.74414062 6.18489919741894 113.33740873952 4 4 0.955389951030804 31.1763288267391 1 TRUE TRUE TRUE TRUE TRUE "all" 94
-"68" 5 NA 104.053256988525 7070166.28125 18.8160374394373 113.862887467522 4 4 0.955389951030804 100 1 TRUE TRUE TRUE TRUE TRUE "all" 95
-"68" 6 NA 105.000953674316 163845.359375 0.296263923361354 28.2495083152422 2 4 1 1.07752853254533 0.5 TRUE TRUE TRUE TRUE TRUE "all" 96
-"68" 7 NA 105.037208557129 269623.984375 0.569234412290319 1.8987789951597 2 4 1 1.79726431559096 0.5 TRUE TRUE TRUE TRUE TRUE "all" 97
-"68" 11 NA 122.007400512695 14145.4965820312 1.79160466182936 19.2341642439388 2 4 0.905333790061023 9.71236926981971 0.5 TRUE TRUE TRUE TRUE TRUE "all" 98
-"68" 14 NA 133.031852722168 4773374.58984375 11.4125522003679 113.934359533139 4 4 0.955389951030804 67.2424622648084 1 TRUE TRUE TRUE TRUE TRUE "all" 99
-"68" 17 NA 150.027221679688 17690.6416015625 2.31319084925926 9.88985989753626 2 4 0.905333790061023 12.216410482913 0.5 TRUE TRUE TRUE TRUE TRUE "all" 100
-"68" 18 NA 150.038208007812 13696.380859375 1 114.513536917027 3 4 0.910779902061608 8.69608377390716 0.75 TRUE TRUE TRUE TRUE TRUE "all" 101
-"68" 19 NA 150.058143615723 855957.834960938 2.10397381137734 114.112196090273 4 4 0.955389951030804 11.6510317229325 1 TRUE TRUE TRUE TRUE TRUE "all" 102
-"72" 3 "LCMS_2.mzML" 107.085746765137 9505.548828125 1.50334228124586 47.2865878741811 3 5 1 0.419839753619529 0.6 TRUE TRUE TRUE TRUE TRUE "all" 103
-"72" 4 "LCMS_1.mzML" 108.019435882568 11101.5715332031 0.526268554257252 70.000086215568 4 5 1 0.229243121214732 0.8 TRUE TRUE TRUE TRUE TRUE "all" 104
-"72" 9 NA 110.035232543945 821798 56.5333170959896 85.3329237499236 5 5 1 27.3198415791583 1 TRUE TRUE TRUE TRUE TRUE "all" 105
-"72" 17 NA 116.986114501953 5402.39453125 1.42129477529424 58.3362604760952 3 5 1 0.569255743395331 0.6 TRUE TRUE TRUE TRUE TRUE "all" 106
-"72" 23 NA 128.04557800293 186179.359375 11.2616399370315 80.0124872162827 5 5 1 5.23736183090247 1 TRUE TRUE TRUE TRUE TRUE "all" 107
-"72" 24 NA 134.996383666992 6738.5830078125 1.31676045209955 61.799016953138 3 5 1 0.612375370801093 0.6 TRUE TRUE TRUE TRUE TRUE "all" 108
-"72" 25 NA 135.030151367188 10761.2744140625 1 111.004488076873 5 5 1 0.475302465993784 1 TRUE TRUE TRUE TRUE TRUE "all" 109
-"72" 29 NA 136.01416015625 548141.125 64.9520387409784 103.65513224536 5 5 1 37.3960956384046 1 TRUE TRUE TRUE TRUE TRUE "all" 110
-"72" 38 NA 153.04069519043 2264089.75 215.025050791477 88.4471019058495 5 5 1 100 1 TRUE TRUE TRUE TRUE TRUE "all" 111
-"72" 40 NA 153.127258300781 12641.9697265625 2.88118081059582 45.121703011652 3 5 1 1.16857455585661 0.6 TRUE TRUE TRUE TRUE TRUE "all" 112
-"72" 41 NA 154.024642944336 1115687.625 107.491675824259 82.0111709026567 5 5 1 45.4070246989468 1 TRUE TRUE TRUE TRUE TRUE "all" 113
-"75" 6 NA 110.071617126465 233920.765625 23.7621356815247 181.423700056495 8 8 0.868901063497073 22.7171526500522 1 TRUE TRUE TRUE TRUE TRUE "all" 114
-"75" 8 NA 111.068431854248 75318.78125 14.218523273865 83.80137020148 6 8 1 15.857136054077 0.75 TRUE TRUE TRUE TRUE TRUE "all" 115
-"75" 9 NA 111.075000762939 474849.578125 94.3547510479914 84.2177347521596 6 8 1 100 0.75 TRUE TRUE TRUE TRUE TRUE "all" 116
-"75" 41 NA 157.080718994141 80493.08203125 16.6374833087827 85.3027141010396 6 8 1 17.5677653614618 0.75 TRUE TRUE TRUE TRUE TRUE "all" 117
-"77" 1 "LCMSMS_2.mzML" 102.091789245605 36397.75 5.32994103590292 6.27324384607243 2 2 0.898146677539903 12.3502305269314 1 TRUE TRUE TRUE TRUE TRUE "all" 118
-"77" 2 "LCMSMS_1.mzML" 107.244758605957 2121.91967773438 0.176606470985593 NA 1 2 0.899008484879181 0.652497766395343 0.5 TRUE TRUE TRUE TRUE TRUE "all" 119
-"77" 3 "LCMS_2.mzML" 110.071487426758 4605.98937988281 0.711393266491171 24.9986577855378 2 2 0.898146677539903 1.58144793488787 1 TRUE TRUE TRUE TRUE TRUE "all" 120
-"77" 4 "LCMS_1.mzML" 112.079177856445 4014.5673828125 0.820068198096649 NA 1 2 0.897284870200624 1.47904829484127 0.5 TRUE TRUE TRUE TRUE TRUE "all" 121
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diff -r 568e12663295 -r b71677d4f958 test-data/averageFragSpectra_output_inter.RData
Binary file test-data/averageFragSpectra_output_inter.RData has changed
diff -r 568e12663295 -r b71677d4f958 test-data/averageFragSpectra_output_intra.RData
Binary file test-data/averageFragSpectra_output_intra.RData has changed
diff -r 568e12663295 -r b71677d4f958 test-data/createDatabase_output.sqlite
Binary file test-data/createDatabase_output.sqlite has changed
diff -r 568e12663295 -r b71677d4f958 test-data/createDatabase_output_eic.sqlite
Binary file test-data/createDatabase_output_eic.sqlite has changed
diff -r 568e12663295 -r b71677d4f958 test-data/createMSP_output_av_all.msp
--- a/test-data/createMSP_output_av_all.msp Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/createMSP_output_av_all.msp Wed Nov 27 12:31:10 2019 +0000
@@ -2,7 +2,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826 502873.46875 100
@@ -12,7 +12,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.999992370605 67035.0703125 0.63
@@ -22,7 +22,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016609191895 4434.369140625 2.81
@@ -33,7 +33,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102035522461 338114.46875 100
@@ -42,7 +42,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.035266876221 290341.673828125 4.45
@@ -54,7 +54,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
110.060352325439 34625.283203125 7.61
@@ -64,7 +64,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.035133361816 4197.11962890625 0.87
@@ -80,7 +80,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
108.959754943848 2408.8056640625 0.05
@@ -92,7 +92,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
100.021862030029 18680.7416992188 1.56
@@ -109,7 +109,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
101.071311950684 3386.74780273438 0.1
@@ -129,7 +129,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.001239776611 494904.296875 28.13
@@ -156,7 +156,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
104.016593933105 35712.279296875 1.48
@@ -189,7 +189,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055404663086 2102817.74414062 29.74
@@ -206,7 +206,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
107.085746765137 9505.548828125 0.42
@@ -225,7 +225,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.071617126465 233920.765625 49.26
@@ -237,7 +237,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
102.091789245605 36397.75 12.2
@@ -261,7 +261,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
113.554153442383 2184.888671875 0.2
@@ -273,7 +273,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
103.054641723633 223038.375 4.22
@@ -292,7 +292,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
107.060688018799 14660.7255859375 0.26
@@ -310,7 +310,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
105.042713165283 16808.7358398438 1.11
@@ -329,7 +329,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.054626464844 90547.6875 1.36
@@ -349,7 +349,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
115.086891174316 12369.7568359375 8.02
@@ -374,7 +374,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055397033691 6061.30029296875 0.19
@@ -393,7 +393,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055397033691 3442.68041992188 4.92
@@ -410,7 +410,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
103.315864562988 2078.95581054688 57.1
@@ -425,7 +425,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
112.010238647461 2995.43188476562 0.14
@@ -449,7 +449,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
116.071044921875 14099.0009765625 4.1
@@ -462,7 +462,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
103.039379119873 13124.6179199219 2.13
@@ -478,7 +478,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055213928223 14664.9248046875 10.68
@@ -505,7 +505,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.022003173828 18210.814453125 0.48
@@ -527,7 +527,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
218.138656616211 253796.811523438 100
@@ -536,7 +536,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
105.063270568848 4203.001953125 0.19
@@ -567,7 +567,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
109.063594818115 4099.17810058594 0.09
@@ -601,7 +601,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
114.055229187012 60647.390625 5.43
@@ -620,7 +620,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
144.102348327637 9560.11743164062 14.77
@@ -632,7 +632,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
111.466903686523 3197.19702148438 12.37
@@ -650,7 +650,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.055374145508 51696.87890625 22.8
@@ -666,7 +666,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
104.992706298828 378396.8125 100
@@ -687,7 +687,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.847290039062 7233.47998046875 0.35
@@ -707,7 +707,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
100.075996398926 13907.2685546875 1.41
@@ -768,7 +768,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
138.091583251953 23510.8125 31.71
@@ -781,7 +781,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
100.417434692383 3012.53979492188 0.28
@@ -824,7 +824,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
107.091743469238 2954.37670898438 3.72
@@ -850,7 +850,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
101.07137298584 88945.23046875 22.11
@@ -876,7 +876,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
102.054862976074 2515.89672851562 17.27
@@ -904,7 +904,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
100.917579650879 5901.88012695312 8.09
@@ -938,7 +938,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
104.992702484131 2385384.125 100
@@ -970,7 +970,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.076290130615 15373.1440429688 2.1
@@ -1012,7 +1012,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
115.086799621582 4384.91125488281 3.04
@@ -1027,7 +1027,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055404663086 50160.4453125 61.35
@@ -1044,7 +1044,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055374145508 99060.15625 12.22
@@ -1079,7 +1079,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
116.98596572876 61798.4921875 36.7
@@ -1151,7 +1151,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
101.264610290527 2750.7802734375 0.33
@@ -1174,7 +1174,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
103.039367675781 34832.5 1.31
@@ -1192,7 +1192,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
111.116577148438 2635.97485351562 3.74
@@ -1212,7 +1212,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
112.08748626709 146886.8125 0.82
@@ -1237,7 +1237,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
100.039585113525 9444.572265625 2.1
@@ -1268,7 +1268,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.055332183838 142006.7578125 1.76
@@ -1293,7 +1293,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
104.107410430908 45445.0532226562 28.44
@@ -1318,7 +1318,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
111.092044830322 3689.33081054688 1.1
@@ -1337,7 +1337,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
101.071464538574 18300.72265625 15.38
@@ -1386,7 +1386,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
102.055488586426 3576.6201171875 2.29
@@ -1433,7 +1433,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
118.766929626465 2792.95947265625 0.21
@@ -1455,7 +1455,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
112.037281036377 85147.5859375 27.02
@@ -1471,7 +1471,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
102.055355072021 50134.0400390625 6.1
@@ -1505,7 +1505,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.525428771973 4244.95068359375 35.51
@@ -1532,7 +1532,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
100.000617980957 2764.93823242188 1.39
@@ -1599,7 +1599,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
101.071388244629 143180.492919922 20.61
@@ -1640,7 +1640,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
323.039337158203 9602.89892578125 100
@@ -1649,7 +1649,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071594238281 18136.025390625 100
@@ -1665,7 +1665,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
102.05542755127 26123.17578125 50.58
@@ -1676,7 +1676,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
102.055393218994 28924.8486328125 15.37
@@ -1702,7 +1702,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
109.028854370117 77211.3671875 100
@@ -1733,7 +1733,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
101.071472167969 40989.35546875 16.42
@@ -1768,7 +1768,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
102.055809020996 3488.69775390625 0.63
@@ -1798,7 +1798,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
100.039588928223 12111.5087890625 4.67
@@ -1891,7 +1891,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
101.071460723877 22447.7890625 9.82
@@ -1927,7 +1927,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
100.313407897949 6955.587890625 2.25
@@ -1955,7 +1955,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
113.532424926758 3462.68896484375 100
@@ -1968,7 +1968,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.071418762207 13405.0166015625 20.94
@@ -1993,7 +1993,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
102.766708374023 3929.609375 7.5
@@ -2030,7 +2030,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
100.988891601562 43947.080078125 1.04
@@ -2059,7 +2059,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
136.051010131836 4214.84375 1.59
@@ -2079,7 +2079,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875 29241.109375 5.9
@@ -2118,7 +2118,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.072120666504 3460.662109375 2.89
@@ -2137,7 +2137,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
101.071632385254 21183.01171875 8.79
@@ -2195,7 +2195,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055618286133 3558.69995117188 16.65
@@ -2222,7 +2222,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.071411132812 46732.83203125 5.16
@@ -2255,7 +2255,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
109.076499938965 20519.05859375 2.96
@@ -2299,7 +2299,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
114.550689697266 3498.04321289062 3.12
@@ -2317,7 +2317,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.581962585449 3264.87109375 10.2
@@ -2346,7 +2346,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.97029876709 3784.47021484375 8.69
@@ -2363,7 +2363,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
108.938446044922 3487.57153320312 0.24
@@ -2381,7 +2381,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
102.055290222168 25408.091796875 7.69
@@ -2422,7 +2422,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
102.055328369141 20673.876953125 11.45
@@ -2448,7 +2448,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
103.690208435059 5716.66162109375 0.05
@@ -2463,7 +2463,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
101.02392578125 4665.49853515625 0.46
@@ -2514,7 +2514,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
110.071098327637 19380.7294921875 1.67
@@ -2537,7 +2537,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
110.034912109375 5403.05908203125 0.28
diff -r 568e12663295 -r b71677d4f958 test-data/createMSP_output_av_all_and_all_xcms.msp
--- a/test-data/createMSP_output_av_all_and_all_xcms.msp Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/createMSP_output_av_all_and_all_xcms.msp Wed Nov 27 12:31:10 2019 +0000
@@ -2,7 +2,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826 502873.46875 100
diff -r 568e12663295 -r b71677d4f958 test-data/createMSP_output_av_all_metadata.msp
--- a/test-data/createMSP_output_av_all_metadata.msp Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/createMSP_output_av_all_metadata.msp Wed Nov 27 12:31:10 2019 +0000
@@ -10,7 +10,7 @@
CH$LINK: PUBCHEM CID:5328
CH$NAME Unknown
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.4
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826 502873.46875 100
@@ -28,7 +28,7 @@
CH$LINK: PUBCHEM CID:5328
CH$NAME Unknown
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.4
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826 502873.46875 100
diff -r 568e12663295 -r b71677d4f958 test-data/createMSP_output_av_inter.msp
--- a/test-data/createMSP_output_av_inter.msp Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/createMSP_output_av_inter.msp Wed Nov 27 12:31:10 2019 +0000
@@ -2,7 +2,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050884246826 502873.46875 100
@@ -12,7 +12,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.999992370605 67035.0703125 0.63
@@ -22,7 +22,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016647338867 4672.2880859375 2.97
@@ -33,7 +33,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102035522461 338114.46875 100
@@ -42,7 +42,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
104.860054016113 30638.400390625 0.26
@@ -67,7 +67,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
110.060352325439 34625.283203125 7.61
@@ -78,7 +78,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.035133361816 4197.11962890625 0.87
@@ -94,7 +94,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
108.959754943848 2408.8056640625 0.05
@@ -106,7 +106,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
100.021862030029 18680.7416992188 0.38
@@ -133,7 +133,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
101.071350097656 3517.31768798828 0.11
@@ -165,7 +165,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.001239776611 494904.296875 28.13
@@ -192,7 +192,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
104.016593933105 35712.279296875 1.48
@@ -225,7 +225,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
101.579109191895 20766.212890625 0.27
@@ -259,7 +259,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
100.120269775391 2219.037109375 0.07
@@ -299,7 +299,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
110.071624755859 233266.3125 49.12
@@ -316,7 +316,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
102.091789245605 36397.75 12.2
@@ -340,7 +340,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
113.554153442383 2184.888671875 0.2
@@ -352,7 +352,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
100.539291381836 3935.75927734375 0.06
@@ -386,7 +386,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
107.060688018799 14660.7255859375 0.26
@@ -404,7 +404,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
105.042713165283 16808.7358398438 1.11
@@ -423,7 +423,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.054681777954 113428.3828125 1.71
@@ -443,7 +443,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
115.086891174316 12369.7568359375 8.02
@@ -468,7 +468,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055397033691 6061.30029296875 0.19
@@ -487,7 +487,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055397033691 3442.68041992188 4.92
@@ -504,7 +504,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
103.315864562988 2078.95581054688 57.1
@@ -519,7 +519,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
112.010238647461 2995.43188476562 0.14
@@ -543,7 +543,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
116.071062088013 17376.2722167969 5.66
@@ -569,7 +569,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
101.024070739746 2549.65844726562 0.09
@@ -603,7 +603,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055213928223 14664.9248046875 10.68
@@ -630,7 +630,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.022003173828 18210.814453125 0.48
@@ -652,7 +652,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
129.054916381836 3304.31335449219 28.7
@@ -663,7 +663,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
105.063270568848 4203.001953125 0.19
@@ -694,7 +694,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
109.063594818115 4099.17810058594 0.09
@@ -752,7 +752,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
114.05523109436 66915.3701171875 5.81
@@ -772,7 +772,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
100.23999786377 2375.47680664062 3.65
@@ -809,7 +809,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
111.466903686523 3197.19702148438 12.37
@@ -827,7 +827,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
101.071445465088 51549.6220703125 22.45
@@ -845,7 +845,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
104.992706298828 378396.8125 100
@@ -866,7 +866,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.847290039062 7233.47998046875 0.35
@@ -886,7 +886,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
100.075996398926 13907.2685546875 1.41
@@ -947,7 +947,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
138.091659545898 13378.8500976562 19.75
@@ -960,7 +960,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
100.417434692383 3012.53979492188 0.28
@@ -1003,7 +1003,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
107.091743469238 2954.37670898438 3.72
@@ -1029,7 +1029,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071380615234 114815.37109375 23.87
@@ -1060,7 +1060,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
102.054862976074 2515.89672851562 17.27
@@ -1088,7 +1088,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
100.917579650879 5901.88012695312 8.09
@@ -1122,7 +1122,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
104.992702484131 2385384.125 100
@@ -1154,7 +1154,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
100.076238632202 13580.1105957031 1.92
@@ -1221,7 +1221,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
101.068878173828 3083.6005859375 2.16
@@ -1251,7 +1251,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
101.117088317871 2863.08325195312 4.34
@@ -1295,7 +1295,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055374145508 99060.15625 12.22
@@ -1330,7 +1330,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
116.98596572876 61798.4921875 36.7
@@ -1402,7 +1402,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
101.264610290527 2750.7802734375 0.33
@@ -1425,7 +1425,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
102.877166748047 11391.2080078125 0.4
@@ -1454,7 +1454,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
111.116577148438 2635.97485351562 3.74
@@ -1474,7 +1474,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
112.08748626709 146886.8125 0.82
@@ -1499,7 +1499,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100.03960609436 9276.67614746094 2.06
@@ -1534,7 +1534,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.055332183838 142006.7578125 1.76
@@ -1559,7 +1559,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
102.501098632812 2634.53149414062 1.65
@@ -1630,7 +1630,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
106.602005004883 2616.6298828125 0.8
@@ -1669,7 +1669,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
101.071437835693 18061.404296875 14.64
@@ -1723,7 +1723,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
102.055488586426 3576.6201171875 2.29
@@ -1770,7 +1770,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
118.766929626465 2792.95947265625 0.21
@@ -1792,7 +1792,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
101.071449279785 48478.1953125 7.64
@@ -1851,7 +1851,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
102.048942565918 4303.8115234375 0.45
@@ -1921,7 +1921,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.525428771973 4244.95068359375 35.51
@@ -1948,7 +1948,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
100.000617980957 2764.93823242188 1.39
@@ -2015,7 +2015,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
100.63224029541 2963.869140625 0.4
@@ -2101,7 +2101,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
106.13370513916 3051.279296875 31.77
@@ -2128,7 +2128,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071594238281 18136.025390625 100
@@ -2144,7 +2144,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
102.055431365967 27022.8269042969 42.2
@@ -2159,7 +2159,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
102.039459228516 3126.5771484375 1.3
@@ -2219,7 +2219,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
109.028854370117 77211.3671875 100
@@ -2250,7 +2250,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
101.07145690918 42013.8671875 15.33
@@ -2298,7 +2298,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
102.055809020996 3488.69775390625 0.63
@@ -2328,7 +2328,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
100.039588928223 12111.5087890625 4.67
@@ -2421,7 +2421,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
101.071460723877 22447.7890625 9.82
@@ -2457,7 +2457,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
100.313407897949 6955.587890625 2.25
@@ -2485,7 +2485,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
113.532424926758 3462.68896484375 100
@@ -2498,7 +2498,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071403503418 12982.2459716797 22.05
@@ -2529,7 +2529,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
102.766708374023 3929.609375 7.5
@@ -2566,7 +2566,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
100.988891601562 43947.080078125 1.04
@@ -2620,7 +2620,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
136.051010131836 4214.84375 1.59
@@ -2640,7 +2640,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875 29241.109375 5.9
@@ -2679,7 +2679,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.072120666504 3460.662109375 2.89
@@ -2698,7 +2698,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
101.071632385254 21183.01171875 8.79
@@ -2756,7 +2756,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055618286133 3558.69995117188 16.65
@@ -2783,7 +2783,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.071411132812 46732.83203125 5.16
@@ -2816,7 +2816,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
100.022125244141 4625.44140625 0.65
@@ -2882,7 +2882,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
114.550689697266 3498.04321289062 3.12
@@ -2900,7 +2900,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.581962585449 3264.87109375 10.2
@@ -2929,7 +2929,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.97029876709 3784.47021484375 8.69
@@ -2946,7 +2946,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
108.938446044922 3487.57153320312 0.24
@@ -2964,7 +2964,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
102.055290222168 25408.091796875 7.69
@@ -3005,7 +3005,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
102.055366516113 21051.8110351562 10.42
@@ -3048,7 +3048,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
103.690208435059 5716.66162109375 0.05
@@ -3063,7 +3063,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
101.02392578125 4665.49853515625 0.46
@@ -3114,7 +3114,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
101.778099060059 3795.03295898438 0.42
@@ -3167,7 +3167,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
110.034912109375 5403.05908203125 0.28
diff -r 568e12663295 -r b71677d4f958 test-data/createMSP_output_av_intra.msp
--- a/test-data/createMSP_output_av_intra.msp Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/createMSP_output_av_intra.msp Wed Nov 27 12:31:10 2019 +0000
@@ -2,7 +2,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
112.050888061523 440629.6875 100
@@ -11,7 +11,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050880432129 565117.25 100
@@ -21,7 +21,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
113.034782409668 13262784 100
@@ -30,7 +30,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.999992370605 67035.0703125 0.84
@@ -40,7 +40,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016784667969 5682.14404296875 3.8
@@ -51,7 +51,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016510009766 3662.43212890625 2.21
@@ -62,7 +62,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102035522461 273406.25 100
@@ -71,7 +71,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102035522461 402822.6875 100
@@ -80,7 +80,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
104.860054016113 30638.400390625 0.18
@@ -100,7 +100,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
109.06566619873 2550.77392578125 0.04
@@ -117,7 +117,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
110.060348510742 36283.7578125 6.69
@@ -128,7 +128,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
110.060356140137 32966.80859375 8.97
@@ -138,7 +138,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
110.035133361816 4197.11962890625 1.03
@@ -153,7 +153,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
111.032066345215 4279.24560546875 0.77
@@ -166,7 +166,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
108.959754943848 2408.8056640625 0.09
@@ -178,7 +178,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
114.089164733887 856653.625 10.81
@@ -188,7 +188,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.021820068359 11993.6435546875 1
@@ -210,7 +210,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
100.021903991699 25367.83984375 0.29
@@ -230,7 +230,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
101.071262359619 3886.935546875 0.12
@@ -254,7 +254,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.071437835693 3147.69982910156 0.1
@@ -281,7 +281,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
102.001251220703 418360.65625 27.27
@@ -304,7 +304,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.00122833252 571447.9375 28.8
@@ -324,7 +324,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
104.016586303711 38437.609375 1.57
@@ -354,7 +354,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
104.0166015625 32986.94921875 1.39
@@ -384,7 +384,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.579109191895 20766.212890625 0.29
@@ -409,7 +409,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
102.055393218994 2337654.50390625 28.72
@@ -435,7 +435,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
100.120269775391 2219.037109375 0.05
@@ -474,7 +474,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
107.08570098877 6882.98583984375 0.3
@@ -494,7 +494,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
110.071613311768 231401.40625 50.67
@@ -509,7 +509,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
110.071636199951 235131.21875 47.69
@@ -523,7 +523,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.091850280762 34783.19921875 10.7
@@ -542,7 +542,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
102.091728210449 38012.30078125 14
@@ -563,7 +563,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
113.554153442383 2184.888671875 0.2
@@ -574,7 +574,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
140.266235351562 2726.23486328125 0.26
@@ -584,7 +584,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
103.047622680664 7486.65576171875 0.25
@@ -613,7 +613,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.539291381836 3935.75927734375 0.04
@@ -637,7 +637,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
107.060668945312 13947.8642578125 0.27
@@ -653,7 +653,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
107.060707092285 15373.5869140625 0.26
@@ -669,7 +669,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
105.042701721191 18699.494140625 1.23
@@ -685,7 +685,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
105.042724609375 14917.9775390625 0.99
@@ -701,7 +701,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.054737091064 89136.0625 1.38
@@ -721,7 +721,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.054626464844 137720.703125 2.02
@@ -741,7 +741,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
115.086784362793 8240.8359375 2.82
@@ -760,7 +760,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
115.08699798584 16498.677734375 14.45
@@ -782,7 +782,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055397033691 6061.30029296875 0.19
@@ -801,7 +801,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055397033691 3442.68041992188 4.92
@@ -818,7 +818,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
103.315864562988 2078.95581054688 54.54
@@ -829,7 +829,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
125.504974365234 2372.77172851562 68.39
@@ -842,7 +842,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
117.042617797852 6342.0810546875 0.31
@@ -863,7 +863,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
112.010238647461 2995.43188476562 0.14
@@ -883,7 +883,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
116.071155548096 20653.5434570312 5.02
@@ -909,7 +909,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
116.07096862793 14099.0009765625 6.95
@@ -922,7 +922,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
103.039367675781 4378.82373046875 0.71
@@ -940,7 +940,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
101.024070739746 2549.65844726562 0.05
@@ -972,7 +972,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055213928223 14664.9248046875 10.68
@@ -999,7 +999,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.022003173828 18210.814453125 0.48
@@ -1021,7 +1021,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
159.066215515137 3238.22875976562 37.5
@@ -1031,7 +1031,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
129.054916381836 3304.31335449219 22.97
@@ -1041,7 +1041,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
117.065925598145 4331.37890625 0.21
@@ -1066,7 +1066,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
105.063270568848 4203.001953125 0.18
@@ -1091,7 +1091,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
109.063865661621 3976.69848632812 0.09
@@ -1136,7 +1136,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
109.063323974609 4221.65771484375 0.09
@@ -1183,7 +1183,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
114.055233001709 73183.349609375 6.61
@@ -1202,7 +1202,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
114.055229187012 60647.390625 5.08
@@ -1222,7 +1222,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
100.23999786377 2375.47680664062 3.67
@@ -1247,7 +1247,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
103.442092895508 2566.20703125 3.91
@@ -1271,7 +1271,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
111.466903686523 3197.19702148438 13.95
@@ -1286,7 +1286,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
116.427024841309 2544.30590820312 8.85
@@ -1300,7 +1300,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
101.071445465088 51549.6220703125 22.16
@@ -1318,7 +1318,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.055397033691 51696.87890625 22.8
@@ -1334,7 +1334,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
104.992713928223 340494.65625 100
@@ -1352,7 +1352,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
104.992698669434 416298.96875 100
@@ -1369,7 +1369,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.847290039062 7233.47998046875 0.33
@@ -1385,7 +1385,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
103.039436340332 8101.8408203125 0.42
@@ -1402,7 +1402,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
100.075866699219 14307.3046875 1.48
@@ -1449,7 +1449,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
100.076126098633 13507.232421875 1.34
@@ -1497,7 +1497,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
138.091659545898 13378.8500976562 21.8
@@ -1509,7 +1509,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
155.117858886719 15192.2561035156 20.49
@@ -1521,7 +1521,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100.417434692383 3012.53979492188 0.25
@@ -1556,7 +1556,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
102.05534362793 5758.3828125 0.61
@@ -1588,7 +1588,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
107.091743469238 2954.37670898438 3.89
@@ -1606,7 +1606,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
107.339874267578 2320.88403320312 2.8
@@ -1627,7 +1627,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.07137298584 159622.4765625 36.51
@@ -1656,7 +1656,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.071388244629 70008.265625 9.52
@@ -1683,7 +1683,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
104.229377746582 2670.97973632812 20.32
@@ -1705,7 +1705,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.054862976074 2515.89672851562 15.73
@@ -1725,7 +1725,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
100.917625427246 6046.6025390625 8.42
@@ -1756,7 +1756,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
100.917533874512 5757.15771484375 7.77
@@ -1784,7 +1784,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
104.992698669434 3048620 100
@@ -1808,7 +1808,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
104.992706298828 1722148.25 100
@@ -1835,7 +1835,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
100.076187133789 11787.0771484375 1.58
@@ -1887,7 +1887,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
100.076290130615 15373.1440429688 2.3
@@ -1943,7 +1943,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
101.068878173828 3083.6005859375 2.14
@@ -1967,7 +1967,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
107.794586181641 2516.4248046875 1.77
@@ -1988,7 +1988,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055252075195 19285.34375 57.12
@@ -2007,7 +2007,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
101.117088317871 2863.08325195312 2.86
@@ -2048,7 +2048,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055374145508 99060.15625 12.22
@@ -2083,7 +2083,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
116.985786437988 33421.9296875 31
@@ -2130,7 +2130,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
116.986145019531 90175.0546875 39.39
@@ -2193,7 +2193,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
101.264610290527 2750.7802734375 0.33
@@ -2209,7 +2209,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
103.054763793945 34028.828125 3.95
@@ -2227,7 +2227,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
103.039367675781 34832.5 1.31
@@ -2249,7 +2249,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.877166748047 11391.2080078125 0.37
@@ -2274,7 +2274,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
111.116577148438 2635.97485351562 3.74
@@ -2294,7 +2294,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
112.08748626709 146886.8125 0.82
@@ -2319,7 +2319,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
100.039722442627 12031.2099609375 2.54
@@ -2353,7 +2353,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
100.039489746094 6522.14233398438 1.53
@@ -2385,7 +2385,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
102.055305480957 141662.953125 1.78
@@ -2407,7 +2407,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.055358886719 142350.5625 1.73
@@ -2427,7 +2427,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
104.107498168945 63030.7290039062 53.86
@@ -2479,7 +2479,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
102.501098632812 2634.53149414062 0.88
@@ -2523,7 +2523,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
111.092044830322 3689.33081054688 1.1
@@ -2551,7 +2551,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
106.602005004883 2616.6298828125 0.82
@@ -2579,7 +2579,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
101.071479797363 17822.0859375 15.54
@@ -2609,7 +2609,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
101.071395874023 18300.72265625 14.83
@@ -2658,7 +2658,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055488586426 3576.6201171875 2.29
@@ -2693,7 +2693,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
106.050323486328 74894.4453125 61.29
@@ -2726,7 +2726,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
133.049545288086 5159.76806640625 0.38
@@ -2743,7 +2743,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
118.766929626465 2792.95947265625 0.22
@@ -2761,7 +2761,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
101.071449279785 48478.1953125 7.27
@@ -2808,7 +2808,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
112.037353515625 76872.484375 23.39
@@ -2836,7 +2836,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
102.055362701416 51459.5166015625 4.37
@@ -2888,7 +2888,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
102.048942565918 4303.8115234375 0.57
@@ -2940,7 +2940,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
101.695213317871 3385.59912109375 42.51
@@ -2960,7 +2960,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.525428771973 4244.95068359375 26.63
@@ -2979,7 +2979,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
100.000617980957 2764.93823242188 1.39
@@ -3046,7 +3046,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
101.07137298584 142424.026367188 20.63
@@ -3111,7 +3111,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
100.63224029541 2963.869140625 0.38
@@ -3173,7 +3173,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
129.365707397461 3141.83325195312 52.63
@@ -3185,7 +3185,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
106.13370513916 3051.279296875 23.05
@@ -3209,7 +3209,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071594238281 18136.025390625 100
@@ -3225,7 +3225,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
102.05542755127 26123.17578125 43.2
@@ -3239,7 +3239,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
102.055435180664 27922.4780273438 36.54
@@ -3251,7 +3251,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
102.055374145508 34924.125 11.94
@@ -3299,7 +3299,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
102.039459228516 3126.5771484375 1.66
@@ -3337,7 +3337,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
109.028854370117 77211.3671875 100
@@ -3368,7 +3368,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
101.071441650391 38855.85546875 15.57
@@ -3412,7 +3412,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
101.071472167969 45171.87890625 15.13
@@ -3454,7 +3454,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
105.000904083252 16339.5595703125 2.95
@@ -3481,7 +3481,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
102.055809020996 3488.69775390625 0.63
@@ -3510,7 +3510,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
100.039588928223 12111.5087890625 4.67
@@ -3603,7 +3603,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
101.071388244629 21639.20703125 9.06
@@ -3633,7 +3633,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071533203125 23256.37109375 10.65
@@ -3664,7 +3664,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.313407897949 6955.587890625 2.46
@@ -3688,7 +3688,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
119.049301147461 70843.5703125 21.06
@@ -3707,7 +3707,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
113.532424926758 3462.68896484375 100
@@ -3720,7 +3720,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.071388244629 10320.2995605469 12.87
@@ -3749,7 +3749,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.071418762207 15644.1923828125 37.42
@@ -3778,7 +3778,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.766708374023 3929.609375 7.41
@@ -3803,7 +3803,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
125.071266174316 18474.486328125 35.71
@@ -3828,7 +3828,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
100.988975524902 47076.8515625 1.12
@@ -3869,7 +3869,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.988807678223 40817.30859375 0.95
@@ -3911,7 +3911,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
136.051010131836 4214.84375 1.66
@@ -3927,7 +3927,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
136.061737060547 186923.140625 67.72
@@ -3941,7 +3941,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875 29241.109375 5.9
@@ -3980,7 +3980,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.072120666504 3460.662109375 2.89
@@ -3999,7 +3999,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
101.071632385254 21183.01171875 8.79
@@ -4057,7 +4057,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055618286133 3558.69995117188 20.47
@@ -4076,7 +4076,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
120.080558776855 4530.3798828125 17.86
@@ -4096,7 +4096,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.071411132812 46732.83203125 5.16
@@ -4129,7 +4129,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
100.719017028809 3763.74951171875 0.57
@@ -4180,7 +4180,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
100.022125244141 4625.44140625 0.61
@@ -4233,7 +4233,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
114.550689697266 3498.04321289062 3.12
@@ -4251,7 +4251,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
132.101959228516 26250.365234375 82.02
@@ -4269,7 +4269,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.581962585449 3264.87109375 10.21
@@ -4294,7 +4294,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
173.128677368164 4687.68310546875 10.24
@@ -4306,7 +4306,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
102.97029876709 3784.47021484375 9.16
@@ -4321,7 +4321,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
112.037246704102 77182.6015625 4.57
@@ -4335,7 +4335,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
108.938446044922 3487.57153320312 0.29
@@ -4352,7 +4352,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
102.055290222168 25408.091796875 7.69
@@ -4393,7 +4393,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
102.055404663086 20465.25 11.34
@@ -4426,7 +4426,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055328369141 21638.3720703125 9.68
@@ -4461,7 +4461,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
103.690208435059 5716.66162109375 0.05
@@ -4475,7 +4475,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
112.050857543945 12582074 100
@@ -4486,7 +4486,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055335998535 154721.296875 15
@@ -4525,7 +4525,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
101.02392578125 4665.49853515625 0.46
@@ -4562,7 +4562,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
110.071174621582 19027.2734375 1.64
@@ -4597,7 +4597,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
101.778099060059 3795.03295898438 0.41
@@ -4638,7 +4638,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
118.086380004883 7052.74462890625 0.36
@@ -4654,7 +4654,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.034912109375 5403.05908203125 0.28
diff -r 568e12663295 -r b71677d4f958 test-data/createMSP_output_max.msp
--- a/test-data/createMSP_output_max.msp Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/createMSP_output_max.msp Wed Nov 27 12:31:10 2019 +0000
@@ -2,7 +2,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050880432129 565117.25 100
@@ -12,7 +12,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
113.034782409668 13262784 100
@@ -21,7 +21,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
116.070892333984 1847702.625 100
@@ -30,7 +30,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
130.186950683594 121726.4453125 3.06
@@ -40,7 +40,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
104.860054016113 30638.400390625 0.09
@@ -57,7 +57,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
110.060409545898 151747.359375 6.55
@@ -72,7 +72,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
111.032066345215 4279.24560546875 0.77
@@ -85,7 +85,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
114.089164733887 856653.625 10.81
@@ -95,7 +95,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
108.055931091309 22471.4453125 0.13
@@ -108,7 +108,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.071250915527 3223.7529296875 0.09
@@ -127,7 +127,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.00122833252 571447.9375 28.8
@@ -147,7 +147,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
104.016586303711 38437.609375 1.57
@@ -177,7 +177,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
102.055381774902 4631614.5 28.68
@@ -192,7 +192,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
108.01936340332 17292.517578125 0.21
@@ -210,7 +210,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071563720703 33750932 100
@@ -226,7 +226,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
102.091728210449 38012.30078125 14
@@ -247,7 +247,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
113.554153442383 2184.888671875 0.2
@@ -258,7 +258,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.539291381836 3935.75927734375 0.04
@@ -282,7 +282,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
107.060668945312 16450.158203125 0.28
@@ -301,7 +301,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
105.042701721191 18699.494140625 1.23
@@ -317,7 +317,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
103.054618835449 198073.015625 1.2
@@ -340,7 +340,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
115.086784362793 8240.8359375 2.82
@@ -359,7 +359,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055397033691 6061.30029296875 0.19
@@ -378,7 +378,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055397033691 3442.68041992188 4.92
@@ -395,7 +395,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
103.315864562988 2078.95581054688 54.54
@@ -406,7 +406,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
112.010238647461 2995.43188476562 0.14
@@ -426,7 +426,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
110.816787719727 6078.2109375 1.77
@@ -444,7 +444,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
103.039604187012 44728.91015625 0.48
@@ -463,7 +463,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055213928223 14664.9248046875 10.68
@@ -490,7 +490,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.022003173828 18210.814453125 0.48
@@ -512,7 +512,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
134.753372192383 3845.90234375 0.73
@@ -527,7 +527,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
105.063270568848 4203.001953125 0.18
@@ -552,7 +552,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
110.071632385254 4015777.25 100
@@ -586,7 +586,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
111.823776245117 3158.60302734375 0.08
@@ -607,7 +607,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
103.442092895508 2566.20703125 9.14
@@ -620,7 +620,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
116.427024841309 2544.30590820312 8.85
@@ -634,7 +634,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
102.055374145508 86910.296875 28.65
@@ -652,7 +652,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
104.992698669434 416298.96875 100
@@ -669,7 +669,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.847290039062 7233.47998046875 0.33
@@ -685,7 +685,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
100.076126098633 13507.232421875 1.34
@@ -733,7 +733,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875 13477.2587890625 6.38
@@ -772,7 +772,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100.417434692383 3012.53979492188 0.25
@@ -807,7 +807,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
107.339874267578 2320.88403320312 2.8
@@ -828,7 +828,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
101.071365356445 273174.84375 5.97
@@ -862,7 +862,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.054862976074 2515.89672851562 15.73
@@ -882,7 +882,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
100.917625427246 6046.6025390625 8.42
@@ -913,7 +913,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
104.992698669434 3048620 100
@@ -937,7 +937,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
100.798370361328 2806.00366210938 6.63
@@ -957,7 +957,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.076034545898 19949.189453125 2.17
@@ -999,7 +999,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
101.068878173828 3083.6005859375 1.26
@@ -1013,7 +1013,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
102.055404663086 72120.984375 65.76
@@ -1044,7 +1044,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055374145508 99060.15625 12.22
@@ -1079,7 +1079,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
116.986145019531 90175.0546875 39.39
@@ -1142,7 +1142,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
103.054763793945 34028.828125 3.95
@@ -1160,7 +1160,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
102.877166748047 11391.2080078125 0.29
@@ -1182,7 +1182,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
111.116577148438 2635.97485351562 3.74
@@ -1202,7 +1202,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
112.08748626709 146886.8125 0.82
@@ -1227,7 +1227,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
100.039398193359 6943.6611328125 1.37
@@ -1281,7 +1281,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.055358886719 142350.5625 1.73
@@ -1301,7 +1301,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
102.501098632812 2634.53149414062 2.76
@@ -1334,7 +1334,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
111.537490844727 2589.2255859375 0.65
@@ -1353,7 +1353,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
101.071395874023 18300.72265625 14.83
@@ -1402,7 +1402,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055488586426 3576.6201171875 2.29
@@ -1437,7 +1437,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
133.049545288086 5159.76806640625 0.38
@@ -1454,7 +1454,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
101.071449279785 48478.1953125 3.65
@@ -1492,7 +1492,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
102.055267333984 25959.181640625 1.56
@@ -1532,7 +1532,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.525428771973 4244.95068359375 26.63
@@ -1551,7 +1551,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
100.000617980957 2764.93823242188 1.39
@@ -1597,7 +1597,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
101.071365356445 281855.375 20.7
@@ -1635,7 +1635,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
129.365707397461 3141.83325195312 52.63
@@ -1647,7 +1647,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071594238281 18136.025390625 100
@@ -1663,7 +1663,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
102.055389404297 43917.640625 27.43
@@ -1692,7 +1692,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
102.055374145508 34924.125 6.12
@@ -1730,7 +1730,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
109.028854370117 77211.3671875 100
@@ -1761,7 +1761,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
101.071464538574 86710.421875 15.64
@@ -1820,7 +1820,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
102.055854797363 3649.76806640625 0.58
@@ -1864,7 +1864,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
100.039588928223 12111.5087890625 4.67
@@ -1957,7 +1957,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
101.071388244629 21639.20703125 9.06
@@ -1987,7 +1987,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.313407897949 6955.587890625 2.46
@@ -2011,7 +2011,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
113.532424926758 3462.68896484375 100
@@ -2024,7 +2024,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
100.076095581055 4223.64794921875 4.36
@@ -2082,7 +2082,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.766708374023 3929.609375 7.41
@@ -2107,7 +2107,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
116.995132446289 136892.984375 1.66
@@ -2136,7 +2136,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
136.061737060547 186923.140625 67.72
@@ -2150,7 +2150,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875 29241.109375 5.9
@@ -2189,7 +2189,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.072120666504 3460.662109375 2.89
@@ -2208,7 +2208,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
101.071632385254 21183.01171875 8.79
@@ -2266,7 +2266,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055618286133 3558.69995117188 20.47
@@ -2285,7 +2285,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.071411132812 46732.83203125 5.16
@@ -2318,7 +2318,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
107.576271057129 4735.4990234375 0.59
@@ -2364,7 +2364,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
114.550689697266 3498.04321289062 3.12
@@ -2382,7 +2382,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
132.101959228516 26250.365234375 82.02
@@ -2400,7 +2400,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
102.97029876709 3784.47021484375 9.16
@@ -2415,7 +2415,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
112.037246704102 77182.6015625 4.57
@@ -2429,7 +2429,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
102.055290222168 25408.091796875 7.69
@@ -2470,7 +2470,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
102.055328369141 22602.8671875 8.37
@@ -2500,7 +2500,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
112.050857543945 12582074 100
@@ -2511,7 +2511,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
101.02392578125 4665.49853515625 0.46
@@ -2548,7 +2548,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
106.049766540527 6611.89404296875 0.52
@@ -2577,7 +2577,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.034912109375 5403.05908203125 0.28
diff -r 568e12663295 -r b71677d4f958 test-data/createMSP_output_scans_all.msp
--- a/test-data/createMSP_output_scans_all.msp Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/createMSP_output_scans_all.msp Wed Nov 27 12:31:10 2019 +0000
@@ -2,7 +2,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050704956055
AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
112.050888061523 440629.6875 100
@@ -11,7 +11,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
XCMS groupid (grpid): 12
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.050880432129 565117.25 100
@@ -21,7 +21,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
113.034782409668 13262784 100
@@ -30,7 +30,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.999992370605 67035.0703125 0.84
@@ -40,7 +40,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 113.034713745117
AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
XCMS groupid (grpid): 14
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
111.010963439941 2912.13012695312 1.32
@@ -57,7 +57,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070838928223
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016784667969 3725.93701171875 3.82
@@ -68,7 +68,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070831298828
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
103.129020690918 4419.71240234375 0.25
@@ -80,7 +80,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070770263672
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016830444336 14364.7841796875 9.61
@@ -91,7 +91,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070816040039
AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
107.270111083984 1726.61291503906 1.71
@@ -103,7 +103,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
116.070892333984 1847702.625 100
@@ -112,7 +112,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 116.070785522461
AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
XCMS groupid (grpid): 17
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
116.016609191895 4434.369140625 2.68
@@ -123,7 +123,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101821899414
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
117.877166748047 5004.6640625 1.83
@@ -133,7 +133,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
130.186950683594 121726.4453125 3.06
@@ -143,7 +143,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992
AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
132.102142333984 77799.46875 100
@@ -152,7 +152,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992
AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
132.101989746094 402822.6875 100
@@ -163,7 +163,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.101806640625
AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
104.964813232422 111113.6796875 3.34
@@ -173,7 +173,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 132.10188293457
AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
XCMS groupid (grpid): 41
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
115.43724822998 2424.57958984375 3.61
@@ -183,7 +183,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
110.03524017334 25444.263671875 4.06
@@ -198,7 +198,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
104.860054016113 30638.400390625 0.09
@@ -215,7 +215,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664
AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
109.06566619873 2550.77392578125 0.31
@@ -230,7 +230,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 137.045623779297
AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
XCMS groupid (grpid): 47
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
110.035171508789 541516.5625 4.44
@@ -244,7 +244,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.054763793945
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
110.06037902832 154849 5.48
@@ -261,7 +261,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.05485534668
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
110.060394287109 809952.625 6.12
@@ -274,7 +274,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.054748535156
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
104.561706542969 2237.48193359375 0.8
@@ -297,7 +297,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.060348510742 36283.7578125 6.69
@@ -309,7 +309,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
110.060409545898 151747.359375 6.55
@@ -324,7 +324,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.060356140137 460011.53125 6.05
@@ -336,7 +336,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.054824829102
AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
110.060348510742 4069.12109375 5.01
@@ -353,7 +353,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.054779052734
AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
XCMS groupid (grpid): 48
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
107.285202026367 2362.6787109375 0.64
@@ -368,7 +368,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048767089844
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
110.035133361816 4197.11962890625 1.03
@@ -383,7 +383,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
XCMS groupid (grpid): 49
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
111.032066345215 4279.24560546875 0.77
@@ -396,7 +396,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 140.068130493164
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
108.959754943848 2408.8056640625 0.09
@@ -408,7 +408,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
XCMS groupid (grpid): 51
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
114.089164733887 856653.625 10.81
@@ -418,7 +418,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117492675781
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
101.070411682129 2306.69653320312 0.18
@@ -434,7 +434,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
100.021820068359 11993.6435546875 1.11
@@ -453,7 +453,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
108.055931091309 22471.4453125 0.13
@@ -466,7 +466,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 146.117370605469
AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
XCMS groupid (grpid): 62
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
100.021903991699 25367.83984375 9.16
@@ -483,7 +483,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.071250915527 3223.7529296875 0.09
@@ -502,7 +502,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043853759766
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
101.071273803711 4550.1181640625 0.14
@@ -523,7 +523,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
101.071350097656 3549.74267578125 0.12
@@ -546,7 +546,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 63
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
101.07152557373 2745.65698242188 0.08
@@ -567,7 +567,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042587280273
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
102.001251220703 418360.65625 27.27
@@ -590,7 +590,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 66
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.00122833252 571447.9375 28.8
@@ -610,7 +610,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
104.016586303711 38437.609375 1.57
@@ -640,7 +640,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 149.026321411133
AC$CHROMATOGRAPHY: RETENTION_TIME 91.376562
XCMS groupid (grpid): 67
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
104.0166015625 32986.94921875 1.39
@@ -670,7 +670,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
101.579109191895 20766.212890625 0.15
@@ -687,7 +687,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
102.055458068848 51413.23828125 32.64
@@ -708,7 +708,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
102.055381774902 4631614.5 28.68
@@ -723,7 +723,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 150.05810546875
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 68
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
102.055404663086 43694.5078125 32.97
@@ -746,7 +746,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
108.01936340332 17292.517578125 0.21
@@ -764,7 +764,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040344238281
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100.120269775391 2219.037109375 0.27
@@ -799,7 +799,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
108.019828796387 20524.515625 0.24
@@ -818,7 +818,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.04035949707
AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
107.049018859863 2999.64233398438 0.2
@@ -846,7 +846,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 153.040557861328
AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
XCMS groupid (grpid): 72
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
107.085655212402 9505.548828125 0.42
@@ -875,7 +875,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
110.07160949707 359536.25 22.82
@@ -894,7 +894,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071533203125 31565072 100
@@ -910,7 +910,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076614379883
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
110.071617126465 103266.5625 22.61
@@ -930,7 +930,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076599121094
AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
105.050170898438 2555.24609375 1.03
@@ -951,7 +951,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076690673828
AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
110.071617126465 361957.15625 21.9
@@ -970,7 +970,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071563720703 33750932 100
@@ -986,7 +986,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076644897461
AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
110.071655273438 108305.28125 21.97
@@ -1007,7 +1007,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 156.076553344727
AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
XCMS groupid (grpid): 75
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
107.847686767578 2009.65563964844 0.82
@@ -1031,7 +1031,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.091850280762 34783.19921875 10.7
@@ -1050,7 +1050,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
XCMS groupid (grpid): 77
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
102.091728210449 38012.30078125 14
@@ -1071,7 +1071,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
113.554153442383 2184.888671875 0.2
@@ -1082,7 +1082,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 164.930099487305
AC$CHROMATOGRAPHY: RETENTION_TIME 40.331784
XCMS groupid (grpid): 88
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
140.266235351562 2726.23486328125 0.26
@@ -1092,7 +1092,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
103.047622680664 7486.65576171875 0.14
@@ -1115,7 +1115,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054412841797
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
103.054786682129 27086.0703125 3.95
@@ -1137,7 +1137,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 89
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.539291381836 3935.75927734375 0.04
@@ -1161,7 +1161,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
107.060882568359 13947.8642578125 0.27
@@ -1187,7 +1187,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
107.060668945312 16450.158203125 0.28
@@ -1206,7 +1206,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
105.145324707031 2245.89477539062 0.1
@@ -1229,7 +1229,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092239379883
AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
107.060768127441 15373.5869140625 0.24
@@ -1261,7 +1261,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092193603516
AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
107.060707092285 18156.0234375 0.31
@@ -1283,7 +1283,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938
AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
XCMS groupid (grpid): 97
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
101.621025085449 2269.9384765625 0.09
@@ -1303,7 +1303,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
105.042701721191 18699.494140625 1.23
@@ -1319,7 +1319,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288
XCMS groupid (grpid): 106
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
105.042724609375 14917.9775390625 0.99
@@ -1335,7 +1335,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080947875977
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
103.054595947266 103726.984375 1.11
@@ -1357,7 +1357,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080978393555
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
100.320121765137 9264.521484375 0.14
@@ -1385,7 +1385,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.081024169922
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
113.060180664062 9484.7177734375 3.56
@@ -1406,7 +1406,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
103.054618835449 198073.015625 1.2
@@ -1429,7 +1429,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.080963134766
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
103.054634094238 77368.390625 1.14
@@ -1452,7 +1452,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 182.081008911133
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 114
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
104.10750579834 3364.56030273438 1.07
@@ -1483,7 +1483,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
115.086784362793 8240.8359375 2.82
@@ -1502,7 +1502,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 189.12321472168
AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
XCMS groupid (grpid): 127
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
115.08699798584 16498.677734375 14.45
@@ -1524,7 +1524,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
120.065925598145 23138.59765625 3.5
@@ -1545,7 +1545,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
102.055480957031 2989.11010742188 0.46
@@ -1563,7 +1563,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
XCMS groupid (grpid): 131
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055397033691 6061.30029296875 0.19
@@ -1582,7 +1582,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 134
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055397033691 3442.68041992188 4.92
@@ -1599,7 +1599,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
103.315864562988 2078.95581054688 54.54
@@ -1610,7 +1610,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288
XCMS groupid (grpid): 136
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
125.504974365234 2372.77172851562 68.39
@@ -1623,7 +1623,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
117.042617797852 6342.0810546875 0.31
@@ -1644,7 +1644,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
XCMS groupid (grpid): 143
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
112.010238647461 2995.43188476562 0.14
@@ -1664,7 +1664,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.138809204102
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
116.071075439453 28803.224609375 60.28
@@ -1681,7 +1681,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168
AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
116.071235656738 12503.8623046875 3.04
@@ -1700,7 +1700,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
116.071044921875 37608.42578125 75.04
@@ -1717,7 +1717,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
110.816787719727 6078.2109375 1.77
@@ -1735,7 +1735,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 150
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
103.739540100098 2113.5478515625 3.41
@@ -1752,7 +1752,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
103.039390563965 2626.12426757812 0.95
@@ -1778,7 +1778,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
103.039367675781 21870.412109375 0.83
@@ -1800,7 +1800,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.122848510742
AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
103.039352416992 4378.82373046875 0.71
@@ -1819,7 +1819,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
103.039604187012 44728.91015625 0.48
@@ -1838,7 +1838,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531
AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
XCMS groupid (grpid): 152
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.024070739746 2549.65844726562 1.04
@@ -1863,7 +1863,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
XCMS groupid (grpid): 158
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
102.055213928223 14664.9248046875 10.68
@@ -1890,7 +1890,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
XCMS groupid (grpid): 172
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
100.022003173828 18210.814453125 0.48
@@ -1912,7 +1912,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
114.196754455566 2545.52612304688 48.44
@@ -1927,7 +1927,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138473510742
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
107.803031921387 3178.51293945312 0.64
@@ -1944,7 +1944,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138488769531
AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.753799438477 2581.81909179688 14.41
@@ -1960,7 +1960,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138366699219
AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.819732666016 2238.61181640625 20.27
@@ -1980,7 +1980,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
134.753372192383 3845.90234375 0.73
@@ -1995,7 +1995,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832
AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
XCMS groupid (grpid): 180
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
104.22509765625 2301.33154296875 10.31
@@ -2010,7 +2010,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 219.133682250977
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
117.065925598145 4331.37890625 0.21
@@ -2035,7 +2035,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
XCMS groupid (grpid): 182
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
105.063270568848 4203.001953125 0.18
@@ -2060,7 +2060,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.113693237305
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
109.063865661621 3976.69848632812 0.08
@@ -2096,7 +2096,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.113494873047
AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
110.071594238281 3455085.75 100
@@ -2130,7 +2130,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.113677978516
AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
109.063323974609 4221.65771484375 0.07
@@ -2166,7 +2166,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
XCMS groupid (grpid): 199
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
110.071632385254 4015777.25 100
@@ -2200,7 +2200,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
124.07585144043 3996.03637695312 1.8
@@ -2212,7 +2212,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154418945312
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
113.684791564941 2837.75732421875 0.09
@@ -2235,7 +2235,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
112.469497680664 3008.18212890625 0.15
@@ -2257,7 +2257,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
108.366012573242 2389.92602539062 8.14
@@ -2269,7 +2269,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154495239258
AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.449501037598 2561.81323242188 1.06
@@ -2285,7 +2285,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
111.823776245117 3158.60302734375 0.08
@@ -2306,7 +2306,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102
AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
114.055229187012 60647.390625 2.82
@@ -2329,7 +2329,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
XCMS groupid (grpid): 205
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
226.508209228516 2416.11083984375 10.15
@@ -2339,7 +2339,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.138534545898
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
129.741027832031 2646.4072265625 4.45
@@ -2355,7 +2355,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.138412475586
AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
100.23999786377 2375.47680664062 3.67
@@ -2380,7 +2380,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.13850402832
AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
121.085006713867 2832.43310546875 4.35
@@ -2395,7 +2395,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
103.442092895508 2566.20703125 9.14
@@ -2408,7 +2408,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
XCMS groupid (grpid): 206
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
118.637107849121 2638.11669921875 2.56
@@ -2429,7 +2429,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169937133789
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
111.466903686523 3197.19702148438 13.95
@@ -2444,7 +2444,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
XCMS groupid (grpid): 209
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
116.427024841309 2544.30590820312 8.85
@@ -2458,7 +2458,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149276733398
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055320739746 46058.9453125 28.46
@@ -2477,7 +2477,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
102.055374145508 86910.296875 28.65
@@ -2495,7 +2495,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149139404297
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071334838867 100605.4296875 17.83
@@ -2526,7 +2526,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149337768555
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
101.071556091309 2493.814453125 7.69
@@ -2543,7 +2543,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149291992188
AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
102.055397033691 51696.87890625 30.83
@@ -2560,7 +2560,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582
AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
102.055374145508 93276.1875 32.65
@@ -2578,7 +2578,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.149185180664
AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071342468262 97423.7578125 16.65
@@ -2609,7 +2609,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582
AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
XCMS groupid (grpid): 214
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
125.827949523926 2453.33764648438 9.08
@@ -2624,7 +2624,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953887939453
AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
104.992713928223 340494.65625 100
@@ -2642,7 +2642,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
XCMS groupid (grpid): 234
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
104.992698669434 416298.96875 100
@@ -2659,7 +2659,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
102.847290039062 7233.47998046875 0.33
@@ -2675,7 +2675,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992
AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
XCMS groupid (grpid): 235
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
103.039436340332 8101.8408203125 0.42
@@ -2692,7 +2692,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125
AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
100.075866699219 14307.3046875 1.48
@@ -2739,7 +2739,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
XCMS groupid (grpid): 238
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
100.076126098633 13507.232421875 1.34
@@ -2787,7 +2787,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
101.071533203125 4915.9921875 2.23
@@ -2825,7 +2825,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
109.101608276367 2677.603515625 10.74
@@ -2848,7 +2848,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
100.039733886719 12922.361328125 3
@@ -2889,7 +2889,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875 13477.2587890625 6.38
@@ -2928,7 +2928,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
109.10139465332 3096.30078125 17.6
@@ -2952,7 +2952,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 241
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.039810180664 16230.130859375 2.51
@@ -2994,7 +2994,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
100.417434692383 3012.53979492188 0.25
@@ -3029,7 +3029,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844
AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
XCMS groupid (grpid): 246
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
102.05534362793 5758.3828125 0.61
@@ -3061,7 +3061,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383
AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
107.091743469238 2954.37670898438 3.89
@@ -3079,7 +3079,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
XCMS groupid (grpid): 254
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
107.339874267578 2320.88403320312 2.8
@@ -3100,7 +3100,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
101.07137298584 280288.875 6.67
@@ -3134,7 +3134,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
101.07137298584 224546.640625 8.01
@@ -3166,7 +3166,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
101.071243286133 21230.083984375 5.44
@@ -3198,7 +3198,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
101.071380615234 133178.875 17.3
@@ -3244,7 +3244,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
101.071250915527 18589.9921875 17.74
@@ -3271,7 +3271,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
101.07137298584 186066.078125 17.82
@@ -3313,7 +3313,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
101.07137298584 78079.046875 7.39
@@ -3348,7 +3348,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
101.071365356445 273174.84375 5.97
@@ -3382,7 +3382,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
100.075759887695 4655.73388671875 0.33
@@ -3413,7 +3413,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071304321289 23766.716796875 5.74
@@ -3444,7 +3444,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.071464538574 61937.484375 13.05
@@ -3477,7 +3477,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 268
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.071571350098 19042.111328125 15.08
@@ -3506,7 +3506,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297
AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
104.229377746582 2670.97973632812 20.32
@@ -3528,7 +3528,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
XCMS groupid (grpid): 278
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.054862976074 2515.89672851562 15.73
@@ -3548,7 +3548,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
100.917625427246 6046.6025390625 8.42
@@ -3579,7 +3579,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859
AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
XCMS groupid (grpid): 282
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
100.917533874512 5757.15771484375 7.77
@@ -3607,7 +3607,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
104.992698669434 3048620 100
@@ -3631,7 +3631,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625
AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636
XCMS groupid (grpid): 298
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
104.992706298828 1722148.25 100
@@ -3658,7 +3658,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
100.798370361328 2806.00366210938 6.63
@@ -3678,7 +3678,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234
AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
XCMS groupid (grpid): 301
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
110.071556091309 39801.6875 100
@@ -3700,7 +3700,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
100.07633972168 3624.96484375 0.64
@@ -3740,7 +3740,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.076034545898 19949.189453125 2.17
@@ -3782,7 +3782,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438
AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.076301574707 12496.2763671875 2.84
@@ -3824,7 +3824,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
XCMS groupid (grpid): 303
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
100.076278686523 18250.01171875 2.04
@@ -3867,7 +3867,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
101.068878173828 3083.6005859375 1.26
@@ -3881,7 +3881,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422
AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
111.12141418457 2919.10546875 3.48
@@ -3902,7 +3902,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266
AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
115.086883544922 4926.205078125 1.98
@@ -3919,7 +3919,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578
AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
XCMS groupid (grpid): 306
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
107.794586181641 2516.4248046875 3.03
@@ -3935,7 +3935,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055252075195 19285.34375 57.12
@@ -3954,7 +3954,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391
AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
101.117088317871 2863.08325195312 3.5
@@ -3976,7 +3976,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
XCMS groupid (grpid): 311
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
102.055404663086 72120.984375 65.76
@@ -4007,7 +4007,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
XCMS groupid (grpid): 313
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055374145508 99060.15625 12.22
@@ -4042,7 +4042,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
116.985786437988 33421.9296875 31
@@ -4089,7 +4089,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 315
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
116.986145019531 90175.0546875 39.39
@@ -4152,7 +4152,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734
AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
101.264610290527 2750.7802734375 0.33
@@ -4168,7 +4168,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
XCMS groupid (grpid): 320
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
103.054763793945 34028.828125 3.95
@@ -4186,7 +4186,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
103.039367675781 34832.5 1.31
@@ -4208,7 +4208,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094
AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
103.039260864258 28734.193359375 1.33
@@ -4227,7 +4227,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
XCMS groupid (grpid): 329
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
102.877166748047 11391.2080078125 0.29
@@ -4249,7 +4249,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
XCMS groupid (grpid): 332
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
111.116577148438 2635.97485351562 3.74
@@ -4269,7 +4269,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
XCMS groupid (grpid): 346
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
112.08748626709 146886.8125 0.82
@@ -4294,7 +4294,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.039588928223 12116.9365234375 2.56
@@ -4336,7 +4336,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
100.039855957031 11945.4833984375 2.27
@@ -4393,7 +4393,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
112.03931427002 4738.89697265625 8.46
@@ -4418,7 +4418,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797
AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.071441650391 34816.140625 3.33
@@ -4443,7 +4443,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844
AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.039581298828 6100.62353515625 1.43
@@ -4485,7 +4485,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
100.039398193359 6943.6611328125 1.37
@@ -4539,7 +4539,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578
AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
112.039344787598 5124.46142578125 7.47
@@ -4567,7 +4567,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641
AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
XCMS groupid (grpid): 350
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
101.071395874023 30196.458984375 3.01
@@ -4591,7 +4591,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
102.055305480957 141662.953125 1.78
@@ -4613,7 +4613,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
XCMS groupid (grpid): 353
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
102.055358886719 142350.5625 1.73
@@ -4633,7 +4633,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
104.107414245605 113404.828125 96.9
@@ -4669,7 +4669,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812
AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
104.107582092285 12656.6298828125 16.59
@@ -4694,7 +4694,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
102.501098632812 2634.53149414062 2.76
@@ -4727,7 +4727,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391
AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
XCMS groupid (grpid): 354
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
103.752471923828 3372.3203125 1.13
@@ -4747,7 +4747,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
111.092300415039 3345.74462890625 0.99
@@ -4767,7 +4767,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031
AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
111.091789245605 4032.9169921875 1.2
@@ -4790,7 +4790,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
111.537490844727 2589.2255859375 0.65
@@ -4809,7 +4809,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609
AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
XCMS groupid (grpid): 369
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
106.602005004883 2616.6298828125 1.08
@@ -4832,7 +4832,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
101.071495056152 17276.505859375 15.08
@@ -4885,7 +4885,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953
AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
101.071464538574 18367.666015625 14.33
@@ -4936,7 +4936,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
110.024101257324 4604.99267578125 1.29
@@ -4964,7 +4964,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
110.023574829102 11016.3857421875 2.99
@@ -4998,7 +4998,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625
AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
110.023948669434 15201.4501953125 6.73
@@ -5025,7 +5025,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
101.071395874023 18300.72265625 14.83
@@ -5074,7 +5074,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078
AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314
XCMS groupid (grpid): 373
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
110.02392578125 14553.478515625 4.57
@@ -5104,7 +5104,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055488586426 3576.6201171875 2.29
@@ -5139,7 +5139,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
XCMS groupid (grpid): 379
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
106.050323486328 74894.4453125 61.29
@@ -5172,7 +5172,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
133.049545288086 5159.76806640625 0.38
@@ -5189,7 +5189,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
XCMS groupid (grpid): 381
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
118.766929626465 2792.95947265625 0.22
@@ -5207,7 +5207,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
101.071449279785 48478.1953125 3.65
@@ -5245,7 +5245,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805
XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
110.155097961426 2676.5810546875 0.85
@@ -5264,7 +5264,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529
XCMS groupid (grpid): 390
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
112.037353515625 76872.484375 23.39
@@ -5292,7 +5292,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
102.055458068848 76959.8515625 11.06
@@ -5322,7 +5322,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
102.055267333984 25959.181640625 1.56
@@ -5362,7 +5362,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
102.048942565918 4303.8115234375 0.76
@@ -5396,7 +5396,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
XCMS groupid (grpid): 391
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
102.055397033691 19171.626953125 2.03
@@ -5432,7 +5432,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594
AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
101.695213317871 3385.59912109375 42.51
@@ -5452,7 +5452,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 397
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.525428771973 4244.95068359375 26.63
@@ -5471,7 +5471,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
100.000617980957 2764.93823242188 1.39
@@ -5517,7 +5517,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844
AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
XCMS groupid (grpid): 407
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
111.924682617188 2987.87060546875 3.08
@@ -5556,7 +5556,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
101.071365356445 281855.375 20.7
@@ -5594,7 +5594,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438
AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
101.071380615234 2992.677734375 1.5
@@ -5636,7 +5636,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
101.071395874023 307345.34375 20
@@ -5676,7 +5676,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016
AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
XCMS groupid (grpid): 415
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
100.63224029541 2963.869140625 1.38
@@ -5714,7 +5714,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
129.365707397461 3141.83325195312 52.63
@@ -5726,7 +5726,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
128.50553894043 3386.35693359375 25.58
@@ -5741,7 +5741,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969
AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
XCMS groupid (grpid): 423
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
106.13370513916 3051.279296875 57.74
@@ -5758,7 +5758,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
XCMS groupid (grpid): 429
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
110.071594238281 18136.025390625 100
@@ -5774,7 +5774,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
100.559684753418 3718.64868164062 2.77
@@ -5800,7 +5800,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
102.05541229248 52506.98828125 44.84
@@ -5823,7 +5823,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438
AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
102.055519104004 6797.51953125 6.65
@@ -5852,7 +5852,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984
AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
124.921501159668 2787.30419921875 82.57
@@ -5865,7 +5865,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
102.055389404297 43917.640625 27.43
@@ -5894,7 +5894,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172
AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
102.055480957031 11927.3154296875 9.12
@@ -5929,7 +5929,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297
AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057
XCMS groupid (grpid): 443
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
107.337799072266 3200.95288085938 100
@@ -5943,7 +5943,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
102.055374145508 34924.125 6.12
@@ -5981,7 +5981,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984
AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
105.638916015625 2670.29809570312 18.95
@@ -6002,7 +6002,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
102.039459228516 3126.5771484375 0.87
@@ -6035,7 +6035,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406
AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
XCMS groupid (grpid): 450
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
130.064987182617 3957.09008789062 23.93
@@ -6053,7 +6053,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
XCMS groupid (grpid): 451
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
109.028854370117 77211.3671875 100
@@ -6084,7 +6084,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
101.071395874023 36722.35546875 38.71
@@ -6133,7 +6133,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.192077636719
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
101.071617126465 5398.6298828125 0.58
@@ -6173,7 +6173,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.19189453125
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
101.071342468262 67131.6328125 17.67
@@ -6240,7 +6240,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.192138671875
AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
101.071487426758 40989.35546875 34.36
@@ -6285,7 +6285,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
101.071472167969 45171.87890625 33.5
@@ -6334,7 +6334,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.191955566406
AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
118.086494445801 7576.1259765625 0.8
@@ -6364,7 +6364,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
101.071464538574 86710.421875 15.64
@@ -6423,7 +6423,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
XCMS groupid (grpid): 479
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
101.07154083252 23334.921875 33.47
@@ -6457,7 +6457,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
120.081108093262 19078.498046875 10.28
@@ -6480,7 +6480,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
102.055229187012 4722.8076171875 0.84
@@ -6523,7 +6523,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
105.001022338867 16878.21875 3.05
@@ -6556,7 +6556,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
102.055809020996 3488.69775390625 2.01
@@ -6584,7 +6584,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055686950684 3123.27661132812 0.57
@@ -6623,7 +6623,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
XCMS groupid (grpid): 488
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
102.055854797363 3649.76806640625 0.58
@@ -6667,7 +6667,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
XCMS groupid (grpid): 513
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
100.039588928223 12111.5087890625 4.67
@@ -6760,7 +6760,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
101.071388244629 21639.20703125 9.06
@@ -6790,7 +6790,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891
AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
XCMS groupid (grpid): 515
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071533203125 23256.37109375 10.65
@@ -6821,7 +6821,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
100.313407897949 6955.587890625 2.46
@@ -6845,7 +6845,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312
AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534
XCMS groupid (grpid): 518
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
119.049301147461 70843.5703125 21.06
@@ -6864,7 +6864,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
XCMS groupid (grpid): 537
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
113.532424926758 3462.68896484375 100
@@ -6877,7 +6877,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
100.076095581055 4223.64794921875 4.36
@@ -6935,7 +6935,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
101.071304321289 13405.0166015625 28.5
@@ -6971,7 +6971,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
101.071662902832 7235.58251953125 8.78
@@ -7006,7 +7006,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125
AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
101.0712890625 5265.71240234375 6.76
@@ -7043,7 +7043,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484
AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
100.076263427734 7546.1962890625 5.66
@@ -7087,7 +7087,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859
AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.071601867676 12710.5751953125 19.58
@@ -7118,7 +7118,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
101.071319580078 16489.58203125 29.07
@@ -7147,7 +7147,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969
AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
XCMS groupid (grpid): 551
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
102.055549621582 13487.74609375 44.88
@@ -7180,7 +7180,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
102.766708374023 3929.609375 7.41
@@ -7205,7 +7205,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781
AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
XCMS groupid (grpid): 596
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
125.071266174316 18474.486328125 35.71
@@ -7230,7 +7230,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
116.995132446289 136892.984375 1.66
@@ -7259,7 +7259,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
100.988975524902 47076.8515625 31.69
@@ -7284,7 +7284,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
116.995010375977 152569.53125 1.82
@@ -7315,7 +7315,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531
AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
XCMS groupid (grpid): 612
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
100.988807678223 40817.30859375 25.9
@@ -7338,7 +7338,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859
AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
136.051010131836 4214.84375 1.66
@@ -7354,7 +7354,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
XCMS groupid (grpid): 618
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
136.061737060547 186923.140625 67.72
@@ -7368,7 +7368,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
XCMS groupid (grpid): 625
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055419921875 29241.109375 5.9
@@ -7407,7 +7407,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 641
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
101.072120666504 3460.662109375 2.89
@@ -7426,7 +7426,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 651
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
101.071632385254 21183.01171875 8.79
@@ -7484,7 +7484,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
102.055618286133 3558.69995117188 20.47
@@ -7503,7 +7503,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 661
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
120.080558776855 4530.3798828125 17.86
@@ -7523,7 +7523,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
XCMS groupid (grpid): 664
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
101.071411132812 46732.83203125 5.16
@@ -7556,7 +7556,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
100.719017028809 3763.74951171875 0.58
@@ -7598,7 +7598,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844
AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
109.076507568359 22044.865234375 3.31
@@ -7639,7 +7639,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734
AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
100.022125244141 4625.44140625 0.64
@@ -7679,7 +7679,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
XCMS groupid (grpid): 678
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
107.576271057129 4735.4990234375 0.59
@@ -7725,7 +7725,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
XCMS groupid (grpid): 699
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
114.550689697266 3498.04321289062 3.12
@@ -7743,7 +7743,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
132.101959228516 26250.365234375 82.02
@@ -7761,7 +7761,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203
AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993
XCMS groupid (grpid): 705
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
101.581962585449 3264.87109375 10.21
@@ -7786,7 +7786,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
173.128677368164 4687.68310546875 10.24
@@ -7798,7 +7798,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
XCMS groupid (grpid): 739
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
102.97029876709 3784.47021484375 9.16
@@ -7813,7 +7813,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
112.037246704102 77182.6015625 4.57
@@ -7827,7 +7827,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
XCMS groupid (grpid): 757
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
108.938446044922 3487.57153320312 0.29
@@ -7844,7 +7844,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
XCMS groupid (grpid): 759
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
102.055290222168 25408.091796875 7.69
@@ -7885,7 +7885,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
102.055404663086 20465.25 11.34
@@ -7918,7 +7918,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172
AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
102.055328369141 20673.876953125 11.67
@@ -7948,7 +7948,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
XCMS groupid (grpid): 787
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
102.055328369141 22602.8671875 8.37
@@ -7978,7 +7978,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688
AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
103.690208435059 5716.66162109375 0.05
@@ -7992,7 +7992,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
XCMS groupid (grpid): 812
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
112.050857543945 12582074 100
@@ -8003,7 +8003,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
102.055335998535 154721.296875 15
@@ -8042,7 +8042,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
XCMS groupid (grpid): 830
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
101.02392578125 4665.49853515625 0.46
@@ -8079,7 +8079,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453
AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
110.071174621582 19027.2734375 1.64
@@ -8114,7 +8114,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
106.049766540527 6611.89404296875 0.52
@@ -8143,7 +8143,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953
AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
XCMS groupid (grpid): 840
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
101.778099060059 3795.03295898438 25.33
@@ -8164,7 +8164,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
118.086380004883 7052.74462890625 0.36
@@ -8180,7 +8180,7 @@
MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
XCMS groupid (grpid): 843
-COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.11.3
+COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
110.034912109375 5403.05908203125 0.28
diff -r 568e12663295 -r b71677d4f958 test-data/dimsPredictPuritySingle_output.tsv
--- a/test-data/dimsPredictPuritySingle_output.tsv Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/dimsPredictPuritySingle_output.tsv Wed Nov 27 12:31:10 2019 +0000
@@ -1,105 +1,105 @@
-"mz" "present" "occurrence" "purity" "rsd_all" "blank_flag" "flags" "FULL_SCAN.mzML" "medianPurity" "meanPurity" "sdPurity" "cvPurity" "sdePurity" "medianPeakNum"
-58.0647876546 1 1 1 NA 1 1 "113120.598252" 0.613078515127758 0.626629067263995 0.149544695745243 23.8649471525777 0.0140061440232296 3
-72.0804488318 1 1 1 NA 1 1 "282356.694196" 0.476393449015639 0.491371797539656 0.0959939418911048 19.5359079157077 0.00899065639730063 3
-72.0807946804 1 1 1 NA 1 1 "242795.036574" 0.408868285818401 0.413678708258705 0.0963729445058641 23.2965687094523 0.00902615324445423 4
-75.0913582568 1 1 1 NA 1 1 "195736.137751" 0.459383030656064 0.474810934372905 0.132551039182737 27.916593655915 0.0124145422608961 4
-75.0916836387 1 1 1 NA 1 1 "204270.938871" 0.476040133259869 0.487345328966681 0.132269392840645 27.1407942128215 0.0123881636641073 4
-84.0805289745 1 1 1 NA 1 1 "132563.310059" 0.538722764069125 0.556981810892634 0.209884767937749 37.682517423932 0.0196575095717612 5
-84.0807820515 1 1 1 NA 1 1 "140127.582831" 0.5505876981432 0.572987236535537 0.193308605470024 33.7369828059049 0.0181050097139868 5
-84.9112399606 1 1 1 NA 1 1 "122855.946347" 0.32276675677724 0.327703846067696 0.0947526802174731 28.9141190603846 0.00887440159010228 6
-89.107296477 1 1 1 NA 1 1 "175881.079205" 0.727499843566072 0.723783787357409 0.179608084586012 24.8151571951861 0.0168218383668624 4
-90.0548851707 1 1 1 NA 1 1 "256381.32358" 0.893273602686132 0.844876773288864 0.155850251606917 18.4465068201882 0.0145967134386475 4
-100.075674626 1 1 1 NA 1 1 "114153.352522" 0.803585118260451 0.820058588023192 0.153657568870831 18.7373891469429 0.0143913498846557 2
-104.106921012 1 1 1 NA 1 1 "4330923.89364" 1 0.999122344752109 0.00660156470757468 0.660736369499631 0.00061829318393529 1
-105.110335957 1 1 1 NA 1 1 "153890.694869" 0.391125240899743 0.403016832885059 0.0903953152029485 22.4296624425931 0.00846629696525365 3
-110.07127541 1 1 1 NA 1 1 "307519.792215" 0.930011674739557 0.922043618437714 0.0720614140946035 7.81540185882989 0.00674916980035187 1
-112.895720178 1 1 1 NA 1 1 "135570.753005" 0.81320227648801 0.792925322586529 0.149214233550325 18.8181950178596 0.0139751934029272 2
-114.060611798 1 1 1 NA 1 1 "198789.380033" 0.580515437078976 0.571866534143408 0.0973226619466432 17.018422330382 0.00911510243245877 2
-115.02403131 1 1 1 NA 1 1 "188274.209762" 0.500884725143099 0.500148229907369 0.0804970602595476 16.0946406377278 0.00753924045131289 4
-116.070609913 1 1 1 NA 1 1 "274092.595943" 0.913492312956886 0.904724725504385 0.0778724998374355 8.6073142075366 0.00729342784601398 2
-117.102272268 1 1 1 NA 1 1 "123295.1875" 0.213991552935658 0.217964963149686 0.0546746046495807 25.0841253839651 0.00512074589686358 2
-118.086249301 1 1 1 NA 1 1 "2757662.51425" 1 1 0 0 0 1
-119.089606756 1 1 1 NA 1 1 "120996.805775" 0.245753391841173 0.244365684866505 0.061260456714936 25.0691731731492 0.00573756745702236 2
-120.065520547 1 1 1 NA 1 1 "116547.678977" 0.27910970300615 0.282957310720395 0.0609596603169771 21.5437657934255 0.00570939529317204 10
-122.924530119 1 1 1 NA 1 1 "120229.772702" 0.357208113463262 0.353958143149677 0.0731944766617116 20.678850897565 0.00685529083275065 3
-127.097842781 1 1 1 NA 1 1 "168682.057956" 0.734310304262316 0.747504411490134 0.163073130903308 21.8156747166515 0.0152731980654243 4
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diff -r 568e12663295 -r b71677d4f958 test-data/filterFragSpectra_output.RData
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diff -r 568e12663295 -r b71677d4f958 test-data/frag4feature_output.RData
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diff -r 568e12663295 -r b71677d4f958 test-data/purityA_output.RData
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diff -r 568e12663295 -r b71677d4f958 test-data/spectralMatching_db_with_spectral_matching.sqlite
Binary file test-data/spectralMatching_db_with_spectral_matching.sqlite has changed
diff -r 568e12663295 -r b71677d4f958 test-data/spectralMatching_db_with_spectral_matching_instrumentTypes.sqlite
Binary file test-data/spectralMatching_db_with_spectral_matching_instrumentTypes.sqlite has changed
diff -r 568e12663295 -r b71677d4f958 test-data/spectralMatching_matched_results.tsv
--- a/test-data/spectralMatching_matched_results.tsv Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/spectralMatching_matched_results.tsv Wed Nov 27 12:31:10 2019 +0000
@@ -1,3 +1,3 @@
-"pid" "grpid" "mz" "mzmin" "mzmax" "rt" "rtmin" "rtmax" "npeaks" "sample" "LCMSMS_2" "LCMSMS_1" "LCMS_2" "LCMS_1" "grp_name" "lpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name"
-1663 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"
-1664 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"
+"pid" "grpid" "mz" "mzmin" "mzmax" "rt" "rtmin" "rtmax" "npeaks" "sample" "LCMSMS_2" "LCMSMS_1" "LCMS_2" "LCMS_1" "grp_name" "lpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name" "query_entry_name"
+1663 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" NA
+1664 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" NA
diff -r 568e12663295 -r b71677d4f958 test-data/spectralMatching_matched_results_instrumentTypes.tsv
--- a/test-data/spectralMatching_matched_results_instrumentTypes.tsv Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/spectralMatching_matched_results_instrumentTypes.tsv Wed Nov 27 12:31:10 2019 +0000
@@ -1,3 +1,3 @@
-"pid" "grpid" "mz" "mzmin" "mzmax" "rt" "rtmin" "rtmax" "npeaks" "sample" "LCMSMS_2" "LCMSMS_1" "LCMS_2" "LCMS_1" "grp_name" "lpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name"
-1663 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"
-1664 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"
+"pid" "grpid" "mz" "mzmin" "mzmax" "rt" "rtmin" "rtmax" "npeaks" "sample" "LCMSMS_2" "LCMSMS_1" "LCMS_2" "LCMS_1" "grp_name" "lpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name" "query_entry_name"
+1663 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" NA
+1664 14 113.035283604395 113.035156497997 113.03541992282 80.50932 77.16429 83.64567 4 4 88462324.9597518 92812020.095242 77298864.2688328 77198465.9156761 "M113T81" 56653 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" NA
diff -r 568e12663295 -r b71677d4f958 test-data/spectralMatching_xcms_matched_results.tsv
--- a/test-data/spectralMatching_xcms_matched_results.tsv Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/spectralMatching_xcms_matched_results.tsv Wed Nov 27 12:31:10 2019 +0000
@@ -1,3 +1,3 @@
-"lpid" "qpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name"
-56653 1663 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"
-56653 1664 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"
+"qpid" "lpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name" "query_entry_name"
+1663 56653 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" NA
+1664 56653 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" NA
diff -r 568e12663295 -r b71677d4f958 test-data/spectralMatching_xcms_matched_results_instrumentTypes.tsv
--- a/test-data/spectralMatching_xcms_matched_results_instrumentTypes.tsv Fri Sep 27 09:12:41 2019 -0400
+++ b/test-data/spectralMatching_xcms_matched_results_instrumentTypes.tsv Wed Nov 27 12:31:10 2019 +0000
@@ -1,3 +1,3 @@
-"lpid" "qpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name"
-56653 1663 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"
-56653 1664 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil"
+"qpid" "lpid" "mid" "dpc" "rdpc" "cdpc" "mcount" "allcount" "mpercent" "library_rt" "query_rt" "rtdiff" "library_precursor_mz" "query_precursor_mz" "library_precursor_ion_purity" "query_precursor_ion_purity" "library_accession" "library_precursor_type" "library_entry_name" "inchikey" "library_source_name" "library_compound_name" "query_entry_name"
+1663 56653 1 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" NA
+1664 56653 2 0.942265461847349 0.996860823822942 0.753812369477879 1 4 0.25 NA 80.50932 NA "113.03508" 113.035283604395 NA 1 "PR100037" "[M+H]+" "Uracil" "ISAKRJDGNUQOIC-UHFFFAOYSA-N" "massbank" "Uracil" NA