# HG changeset patch
# User workflow4metabolomics
# Date 1584527645 0
# Node ID 08524637968487460b5b6f83ef9dcbae8f9c487b
"planemo upload commit 0b77855ab98a4940d58727271c28990969367f4d"
diff -r 000000000000 -r 085246379684 CAMERA_annotateDiffreport.r
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/CAMERA_annotateDiffreport.r Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,79 @@
+#!/usr/bin/env Rscript
+
+# ----- PACKAGE -----
+cat("\tSESSION INFO\n")
+
+#Import the different functions
+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("lib.r")
+
+pkgs=c("CAMERA","multtest","batch")
+loadAndDisplayPackages(pkgs)
+cat("\n\n");
+
+# ----- ARGUMENTS -----
+cat("\tARGUMENTS INFO\n")
+
+args = parseCommandArgs(evaluate=FALSE) #interpretation of arguments given in command line as an R list of objects
+write.table(as.matrix(args), col.names=F, quote=F, sep='\t')
+
+cat("\n\n");
+
+
+# ----- PROCESSING INFILE -----
+cat("\tINFILE PROCESSING INFO\n")
+
+#image is an .RData file necessary to use xset variable given by previous tools
+load(args$image); args$image=NULL
+
+cat("\n\n")
+
+
+# ----- ARGUMENTS PROCESSING -----
+cat("\tARGUMENTS PROCESSING INFO\n")
+
+# Save arguments to generate a report
+if (!exists("listOFargs")) listOFargs=list()
+listOFargs[[format(Sys.time(), "%y%m%d-%H:%M:%S_annotatediff")]] = args
+
+# We unzip automatically the chromatograms from the zip files.
+if (!exists("zipfile")) zipfile=NULL
+if (!exists("singlefile")) singlefile=NULL
+rawFilePath = getRawfilePathFromArguments(singlefile, zipfile, args)
+zipfile = rawFilePath$zipfile
+singlefile = rawFilePath$singlefile
+args = rawFilePath$args
+directory = retrieveRawfileInTheWorkingDirectory(singlefile, zipfile)
+
+
+# Because so far CAMERA isn't compatible with the new XCMSnExp object
+if (exists("xdata")){
+ xset <- getxcmsSetObject(xdata)
+}
+
+cat("\n\n")
+
+
+# ----- PROCESSING INFO -----
+cat("\tMAIN PROCESSING INFO\n")
+
+results_list=annotatediff(xset=xset,args=args,variableMetadataOutput="variableMetadata.tsv")
+xa=results_list$xa
+diffrep=results_list$diffrep
+variableMetadata=results_list$variableMetadata
+
+cat("\n\n")
+
+# ----- EXPORT -----
+
+cat("\tXSET OBJECT INFO\n")
+print(xa)
+cat("\n\n")
+
+#saving R data in .Rdata file to save the variables used in the present tool
+objects2save = c("xa","variableMetadata","diffrep","cAnnot","listOFargs","zipfile","singlefile")
+save(list=objects2save[objects2save %in% ls()], file="annotatediff.RData")
+
+cat("\n\n")
+
+cat("\tDONE\n")
diff -r 000000000000 -r 085246379684 README.rst
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/README.rst Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,83 @@
+
+Changelog/News
+--------------
+
+**Version 2.2.5+camera1.42.0+galaxy1 - 09/03/2020**
+
+- BUGFIX: Fix the zip export of the pictures (eic and boxplot)
+
+**Version 2.2.5+camera1.42.0 - 13/02/2020**
+
+- UPGRADE: upgrade the xcms version from 3.0.0 to 1.42.0 (see CAMERA News_)
+
+**Version 2.2.5 - 09/04/2019**
+
+- NEW: zip export are back for pictures (eic and boxplot) and diffreport tables
+
+- UPGRADE: upgrade the CAMERA version from 1.34.0 to 1.38.1 (see CAMERA News_)
+
+- UPGRADE: refactoring of internal code
+
+**Version 2.2.4 - 09/10/2018**
+
+- NES: CAMERA.annotate no longer export a DataMatrix. fillChromPeaks does the job
+
+**Version 2.2.3 - 30/04/2018**
+
+- NEW: support the new xcms 3.0.0 wrapper
+
+**Version 2.2.2 - 01/03/2018**
+
+- UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0
+
+**Version 2.2.1 - 29/11/2017**
+
+- BUGFIX: To avoid issues with accented letter in the parentFile tag of the mzXML files, we changed a hidden mechanim to LC_ALL=C
+
+**Version 2.2.0 - 03/02/2017**
+
+- BUGFIX: the diffreport ids didn't convert the rt in minute as the other export
+
+- UPDATE: the settings (digits, convertion in minutes) of the identifiants will no longer modify the native one. Because we want to be conservative and because it can be dangerous for the data integrity during a futur merge of the table, we decide to put those customization in a new column namecustom within the variableMetadata.
+
+- IMPROVEMENT: add some sections within the form to separate the different parts of the process
+
+- IMPROVEMENT: add the possibility to use defined ruleset
+
+- IMPROVEMENT: add the possibility to set the MZ digit within the identifiants
+
+- IMPROVEMENT: CAMERA.annotate is now compatible with merged individual data from xcms.xcmsSet
+
+
+**Version 2.1.5 - 21/04/2016**
+
+- UPGRADE: upgrate the CAMERA version from 1.22.0 to 1.26.0
+
+
+**Version 2.1.4 - 18/04/2016**
+
+- TEST: refactoring to pass planemo test using conda dependencies
+
+**Version 2.1.3 - 10/02/2016**
+
+- BUGFIX: better management of errors. Datasets remained green although the process failed
+
+- BUGFIX: the conversion into minutes of the retention time was applied to the diffreport outputs (several conditions)
+
+- IMPROVEMENT: when there are several conditions, the tool will generate individual datasets (tsv, pdf) instead of a zip file. The usual png (eic, boxplot) will from now be integrated in two pdf.
+
+- UPDATE: refactoring of internal management of inputs/outputs
+
+
+**VERSION 2.1.0 - 09/10/2015**
+
+- BUGFIX: There was a bug with the CAMERA.annotate (generating a bad dataMatrix (intensities which don't match with the metabolites))
+
+
+**VERSION 2.1.0 - 07/06/2015**
+
+- IMPROVEMENT: new datatype/dataset formats (rdata.camera.positive, rdata.camera.negative, rdata.camera.quick ...) will facilitate the sequence of tools and so avoid incompatibility errors.
+
+- IMPROVEMENT: parameter labels have changed to facilitate their reading.
+
+- UPDATE: merged with annotateDiffreport. Some parameters are dedicated to experiences with several conditions
diff -r 000000000000 -r 085246379684 abims_CAMERA_annotateDiffreport.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/abims_CAMERA_annotateDiffreport.xml Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,524 @@
+
+
+ CAMERA annotate function. Returns annotation results (isotope peaks, adducts and fragments) and a diffreport if more than one condition.
+
+
+ macros.xml
+
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+ quick_block['quick'] == 'FALSE'
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+
+ quick_block['quick'] == 'TRUE'
+
+
+
+ diffreport['options']['option'] == 'show' and diffreport['options']['eicmax'] > 0 and diffreport['options']['png2'] == 'zip'
+
+
+ diffreport['options']['option'] == 'show' and diffreport['options']['eicmax'] > 0 and diffreport['options']['png2'] == 'zip'
+
+
+ diffreport['options']['option'] == 'show' and diffreport['options']['eicmax'] > 0 and diffreport['options']['png2'] == 'pdf'
+
+
+
+
+ diffreport['options']['option'] == 'show' and diffreport['options']['tabular2'] == 'zip'
+
+
+ diffreport['options']['option'] == 'show' and diffreport['options']['tabular2'] == 'datasetcollection'
+
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+ **xset.fillPeaks.RData**
+
+Parameters
+----------
+
+ | sortpval -> **false**
+ | sigma -> **6 (default)**
+ | perfwhm -> **0.6 (default)**
+ | maxcharge -> **3 (default)**
+ | maxiso -> **4 (default)**
+ | minfrac -> **0.5 (default)**
+ | ppm -> **500**
+ | mzabs -> **0.015(default)**
+ | Advanced options -> **hide**
+ | Numver of condition -> Two or more conditioons
+ | eicmax -> **200**
+ | eicwidth -> **200 (default)**
+
+
+
+Output files
+------------
+
+**Example of a part of xset.annotate.variableMetadata.tsv output**
+
+.. image:: annotatediffreport_variableMetadata.png
+
+
+---------------------------------------------------
+
+Changelog/News
+--------------
+
+.. _News: https://bioconductor.org/packages/release/bioc/news/CAMERA/NEWS
+
+**Version 2.2.5+camera1.42.0+galaxy1 - 09/03/2020**
+
+- BUGFIX: Fix the zip export of the pictures (eic and boxplot)
+
+@HELP_CAMERA_NEWVERSION_1420@
+
+**Version 2.2.5 - 09/04/2019**
+
+- NEW: zip export are back for pictures (eic and boxplot) and diffreport tables
+
+- UPGRADE: upgrade the CAMERA version from 1.34.0 to 1.38.1 (see CAMERA News_)
+
+- UPGRADE: refactoring of internal code
+
+**Version 2.2.4 - 09/10/2018**
+
+- NEW: CAMERA.annotate no longer export a DataMatrix. fillChromPeaks does the job
+
+**Version 2.2.3 - 30/04/2018**
+
+- NEW: support the new xcms 3.0.0 wrapper
+
+**Version 2.2.2 - 01/03/2018**
+
+- UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0
+
+**Version 2.2.1 - 29/11/2017**
+
+- BUGFIX: To avoid issues with accented letter in the parentFile tag of the mzXML files, we changed a hidden mechanim to LC_ALL=C
+
+**Version 2.2.0 - 28/03/2017**
+
+- BUGFIX: the diffreport ids didn't convert the rt in minute as the other export
+
+- UPDATE: the settings (digits, convertion in minutes) of the identifiants will no longer modify the native one. Because we want to be conservative and because it can be dangerous for the data integrity during a futur merge of the table, we decide to put those customization in a new column namecustom within the variableMetadata.
+
+- IMPROVEMENT: add some sections within to separate the different parts of the process
+
+- IMPROVEMENT: add the possibility to use defined ruleset
+
+- IMPROVEMENT: add the possibility to set the MZ digit within the identifiants
+
+- IMPROVEMENT: CAMERA.annotate is now compatible with merged individual data from xcms.xcmsSet
+
+
+**Version 2.1.5 - 21/04/2016**
+
+- UPGRADE: upgrade the CAMERA version from 1.22.0 to 1.26.0
+
+
+**Version 2.1.4 - 18/04/2016**
+
+- TEST: refactoring to pass planemo test using conda dependencies
+
+
+**Version 2.1.3 - 10/02/2016**
+
+- BUGFIX: better management of errors. Datasets remained green although the process failed
+
+- BUGFIX: the conversion into minutes of the retention time was applied to the diffreport outputs (several conditions)
+
+- IMPROVEMENT: when there are several conditions, the tool will generate individual datasets (tsv, pdf) instead of a zip file. The usual png (eic, boxplot) will from now be integrated in two pdf.
+
+- UPDATE: refactoring of internal management of inputs/outputs
+
+
+**VERSION 2.1.0 - 09/10/2015**
+
+- BUGFIX: There was a bug with the CAMERA.annotate (generating a bad dataMatrix (intensities which don't match with the metabolites))
+
+
+**VERSION 2.1.0 - 07/06/2015**
+
+- IMPROVEMENT: new datatype/dataset formats (rdata.camera.positive, rdata.camera.negative, rdata.camera.quick ...) will facilitate the sequence of tools and so avoid incompatibility errors.
+
+- IMPROVEMENT: parameter labels have changed to facilitate their reading.
+
+- UPDATE: merged with annotateDiffreport. Some parameters are dedicated to experiences with several conditions
+
+
+ ]]>
+
+
+
+
+
diff -r 000000000000 -r 085246379684 lib.r
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/lib.r Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,368 @@
+# lib.r
+
+#@author G. Le Corguille
+# solve an issue with batch if arguments are logical TRUE/FALSE
+parseCommandArgs <- function(...) {
+ args <- batch::parseCommandArgs(...)
+ for (key in names(args)) {
+ if (args[key] %in% c("TRUE","FALSE"))
+ args[key] = as.logical(args[key])
+ }
+ return(args)
+}
+
+#@author G. Le Corguille
+# This function will
+# - load the packages
+# - display the sessionInfo
+loadAndDisplayPackages <- function(pkgs) {
+ for(pkg in pkgs) suppressPackageStartupMessages( stopifnot( library(pkg, quietly=TRUE, logical.return=TRUE, character.only=TRUE)))
+
+ sessioninfo = sessionInfo()
+ cat(sessioninfo$R.version$version.string,"\n")
+ cat("Main packages:\n")
+ for (pkg in names(sessioninfo$otherPkgs)) { cat(paste(pkg,packageVersion(pkg)),"\t") }; cat("\n")
+ cat("Other loaded packages:\n")
+ for (pkg in names(sessioninfo$loadedOnly)) { cat(paste(pkg,packageVersion(pkg)),"\t") }; cat("\n")
+}
+
+# This function retrieve a xset like object
+#@author Gildas Le Corguille lecorguille@sb-roscoff.fr
+getxcmsSetObject <- function(xobject) {
+ # XCMS 1.x
+ if (class(xobject) == "xcmsSet")
+ return (xobject)
+ # XCMS 3.x
+ if (class(xobject) == "XCMSnExp") {
+ # Get the legacy xcmsSet object
+ suppressWarnings(xset <- as(xobject, 'xcmsSet'))
+ if (is.null(xset@phenoData$sample_group))
+ sampclass(xset) = "."
+ else
+ sampclass(xset) <- xset@phenoData$sample_group
+ if (!is.null(xset@phenoData$sample_name))
+ rownames(xset@phenoData) = xset@phenoData$sample_name
+ return (xset)
+ }
+}
+
+#@author G. Le Corguille
+#The function create a pdf from the different png generated by diffreport
+diffreport_png2pdf <- function(filebase) {
+ dir.create("pdf")
+
+ pdfEicOutput = paste0("pdf/",filebase,"-eic_pdf.pdf")
+ pdfBoxOutput = paste0("pdf/",filebase,"-box_pdf.pdf")
+
+ system(paste0("gm convert ",filebase,"_eic/*.png ",pdfEicOutput))
+ system(paste0("gm convert ",filebase,"_box/*.png ",pdfBoxOutput))
+
+}
+
+#@author G. Le Corguille
+#The function create a zip archive from the different png generated by diffreport
+diffreport_png2zip <- function() {
+ zip("eic.zip", dir(pattern="_eic"), zip=Sys.which("zip"))
+ zip("box.zip", dir(pattern="_box"), zip=Sys.which("zip"))
+}
+
+#The function create a zip archive from the different tabular generated by diffreport
+diffreport_tabular2zip <- function() {
+ zip("tabular.zip", dir(pattern="tabular/*"), zip=Sys.which("zip"))
+}
+
+#@author G. Le Corguille
+#This function convert if it is required the Retention Time in minutes
+RTSecondToMinute <- function(variableMetadata, convertRTMinute) {
+ if (convertRTMinute){
+ #converting the retention times (seconds) into minutes
+ print("converting the retention times into minutes in the variableMetadata")
+ variableMetadata[,"rt"]=variableMetadata[,"rt"]/60
+ variableMetadata[,"rtmin"]=variableMetadata[,"rtmin"]/60
+ variableMetadata[,"rtmax"]=variableMetadata[,"rtmax"]/60
+ }
+ return (variableMetadata)
+}
+
+#@author G. Le Corguille
+#This function format ions identifiers
+formatIonIdentifiers <- function(variableMetadata, numDigitsRT=0, numDigitsMZ=0) {
+ splitDeco = strsplit(as.character(variableMetadata$name),"_")
+ idsDeco = sapply(splitDeco, function(x) { deco=unlist(x)[2]; if (is.na(deco)) return ("") else return(paste0("_",deco)) })
+ namecustom = make.unique(paste0("M",round(variableMetadata[,"mz"],numDigitsMZ),"T",round(variableMetadata[,"rt"],numDigitsRT),idsDeco))
+ variableMetadata=cbind(name=variableMetadata$name, namecustom=namecustom, variableMetadata[,!(colnames(variableMetadata) %in% c("name"))])
+ return(variableMetadata)
+}
+
+#The function annotateDiffreport without the corr function which bugs
+annotatediff <- function(xset=xset, args=args, variableMetadataOutput="variableMetadata.tsv") {
+ # Resolve the bug with x11, with the function png
+ options(bitmapType='cairo')
+
+ #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped.
+ res=try(is.null(xset@filled))
+
+ # ------ annot -------
+ args$calcCiS=as.logical(args$calcCiS)
+ args$calcIso=as.logical(args$calcIso)
+ args$calcCaS=as.logical(args$calcCaS)
+
+ # common parameters
+ args4annotate = list(object=xset,
+ nSlaves=args$nSlaves,sigma=args$sigma,perfwhm=args$perfwhm,
+ maxcharge=args$maxcharge,maxiso=args$maxiso,minfrac=args$minfrac,
+ ppm=args$ppm,mzabs=args$mzabs,quick=args$quick,
+ polarity=args$polarity,max_peaks=args$max_peaks,intval=args$intval)
+
+ # quick == FALSE
+ if(args$quick==FALSE) {
+ args4annotate = append(args4annotate,
+ list(graphMethod=args$graphMethod,cor_eic_th=args$cor_eic_th,pval=args$pval,
+ calcCiS=args$calcCiS,calcIso=args$calcIso,calcCaS=args$calcCaS))
+ # no ruleset
+ if (!is.null(args$multiplier)) {
+ args4annotate = append(args4annotate,
+ list(multiplier=args$multiplier))
+ }
+ # ruleset
+ else {
+ rulset=read.table(args$rules, h=T, sep=";")
+ if (ncol(rulset) < 4) rulset=read.table(args$rules, h=T, sep="\t")
+ if (ncol(rulset) < 4) rulset=read.table(args$rules, h=T, sep=",")
+ if (ncol(rulset) < 4) {
+ error_message="Your ruleset file seems not well formatted. The column separators accepted are ; , and tabulation"
+ print(error_message)
+ stop(error_message)
+ }
+
+ args4annotate = append(args4annotate,
+ list(rules=rulset))
+ }
+ }
+
+
+ # launch annotate
+ xa = do.call("annotate", args4annotate)
+ peakList=getPeaklist(xa,intval=args$intval)
+ peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name");
+
+ # --- Multi condition : diffreport ---
+ diffrepOri=NULL
+ if (!is.null(args$runDiffreport) & nlevels(sampclass(xset))>=2) {
+ #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped.
+ res=try(is.null(xset@filled))
+ classes=levels(sampclass(xset))
+ x=1:(length(classes)-1)
+ for (i in seq(along=x) ) {
+ y=1:(length(classes))
+ for (n in seq(along=y)){
+ if(i+n <= length(classes)){
+ filebase=paste(classes[i],class2=classes[i+n],sep="-vs-")
+
+ diffrep=diffreport(
+ object=xset,class1=classes[i],class2=classes[i+n],
+ filebase=filebase,eicmax=args$eicmax,eicwidth=args$eicwidth,
+ sortpval=TRUE,value=args$value,h=args$h,w=args$w,mzdec=args$mzdec,missing=0)
+
+ diffrepOri = diffrep
+
+ # renamming of the column rtmed to rt to fit with camera peaklist function output
+ colnames(diffrep)[colnames(diffrep)=="rtmed"] <- "rt"
+ colnames(diffrep)[colnames(diffrep)=="mzmed"] <- "mz"
+
+ # combines results and reorder columns
+ diffrep = merge(peakList, diffrep[,c("name","fold","tstat","pvalue")], by.x="name", by.y="name", sort=F)
+ diffrep = cbind(diffrep[,!(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))],diffrep[,(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))])
+
+ diffrep = RTSecondToMinute(diffrep, args$convertRTMinute)
+ diffrep = formatIonIdentifiers(diffrep, numDigitsRT=args$numDigitsRT, numDigitsMZ=args$numDigitsMZ)
+
+ if(args$sortpval){
+ diffrep=diffrep[order(diffrep$pvalue), ]
+ }
+
+ dir.create("tabular", showWarnings = FALSE)
+ write.table(diffrep, sep="\t", quote=FALSE, row.names=FALSE, file=paste("tabular/",filebase,"_tsv.tabular",sep=""))
+
+ if (args$eicmax != 0) {
+ if (args$png2 == "pdf")
+ diffreport_png2pdf(filebase)
+ if (args$png2 == "zip")
+ diffreport_png2zip()
+ }
+ }
+ }
+ }
+ if (args$tabular2 == "zip")
+ diffreport_tabular2zip()
+ }
+
+ # --- variableMetadata ---
+ variableMetadata=peakList[,!(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))]
+ variableMetadata = RTSecondToMinute(variableMetadata, args$convertRTMinute)
+ variableMetadata = formatIonIdentifiers(variableMetadata, numDigitsRT=args$numDigitsRT, numDigitsMZ=args$numDigitsMZ)
+ # if we have 2 conditions, we keep stat of diffrep
+ if (!is.null(args$runDiffreport) & nlevels(sampclass(xset))==2) {
+ variableMetadata = merge(variableMetadata, diffrep[,c("name","fold","tstat","pvalue")],by.x="name", by.y="name", sort=F)
+ if(exists("args[[\"sortpval\"]]")){
+ variableMetadata=variableMetadata[order(variableMetadata$pvalue), ]
+ }
+ }
+
+ variableMetadataOri=variableMetadata
+ write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput)
+
+ return(list("xa"=xa,"diffrep"=diffrepOri,"variableMetadata"=variableMetadataOri));
+
+}
+
+
+combinexsAnnos_function <- function(xaP, xaN, diffrepP=NULL,diffrepN=NULL,
+ pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, convertRTMinute=F, numDigitsMZ=0,
+ numDigitsRT=0, variableMetadataOutput="variableMetadata.tsv"){
+
+ #Load the two Rdata to extract the xset objects from positive and negative mode
+ cat("\tObject xset from positive mode\n")
+ print(xaP)
+ cat("\n")
+
+ cat("\tObject xset from negative mode\n")
+ print(xaN)
+ cat("\n")
+
+ cat("\n")
+ cat("\tCombining...\n")
+ #Convert the string to numeric for creating matrix
+ row=as.numeric(strsplit(ruleset,",")[[1]][1])
+ column=as.numeric(strsplit(ruleset,",")[[1]][2])
+ ruleset=cbind(row,column)
+ #Test if the file comes from an older version tool
+ if ((!is.null(xaP)) & (!is.null(xaN))) {
+ #Launch the combinexsannos function from CAMERA
+ cAnnot=combinexsAnnos(xaP, xaN,pos=pos,tol=tol,ruleset=ruleset)
+ } else {
+ stop("You must relauch the CAMERA.annotate step with the lastest version.")
+ }
+
+ if(pos){
+ xa=xaP
+ mode="neg. Mode"
+ } else {
+ xa=xaN
+ mode="pos. Mode"
+ }
+
+ peakList=getPeaklist(xa)
+ peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name");
+ variableMetadata=cbind(peakList, cAnnot[, c("isotopes", "adduct", "pcgroup",mode)]);
+ variableMetadata=variableMetadata[,!(colnames(variableMetadata) %in% c(sampnames(xa@xcmsSet)))]
+
+ #Test if there are more than two classes (conditions)
+ if ( nlevels(sampclass(xaP@xcmsSet))==2 & (!is.null(diffrepN)) & (!is.null(diffrepP))) {
+ diffrepP = diffrepP[,c("name","fold","tstat","pvalue")]; colnames(diffrepP) = paste("P.",colnames(diffrepP),sep="")
+ diffrepN = diffrepN[,c("name","fold","tstat","pvalue")]; colnames(diffrepN) = paste("N.",colnames(diffrepN),sep="")
+
+ variableMetadata = merge(variableMetadata, diffrepP, by.x="name", by.y="P.name")
+ variableMetadata = merge(variableMetadata, diffrepN, by.x="name", by.y="N.name")
+ }
+
+ rownames(variableMetadata) = NULL
+ #TODO: checker
+ #colnames(variableMetadata)[1:2] = c("name","mz/rt");
+
+ variableMetadata = RTSecondToMinute(variableMetadata, convertRTMinute)
+ variableMetadata = formatIonIdentifiers(variableMetadata, numDigitsRT=numDigitsRT, numDigitsMZ=numDigitsMZ)
+
+ #If the user want to keep only the metabolites which match a difference
+ if(keep_meta){
+ variableMetadata=variableMetadata[variableMetadata[,c(mode)]!="",]
+ }
+
+ #Write the output into a tsv file
+ write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput)
+ return(variableMetadata);
+
+}
+
+# This function get the raw file path from the arguments
+getRawfilePathFromArguments <- function(singlefile, zipfile, args) {
+ if (!is.null(args$zipfile)) zipfile = args$zipfile
+ if (!is.null(args$zipfilePositive)) zipfile = args$zipfilePositive
+ if (!is.null(args$zipfileNegative)) zipfile = args$zipfileNegative
+
+ if (!is.null(args$singlefile_galaxyPath)) {
+ singlefile_galaxyPaths = args$singlefile_galaxyPath;
+ singlefile_sampleNames = args$singlefile_sampleName
+ }
+ if (!is.null(args$singlefile_galaxyPathPositive)) {
+ singlefile_galaxyPaths = args$singlefile_galaxyPathPositive;
+ singlefile_sampleNames = args$singlefile_sampleNamePositive
+ }
+ if (!is.null(args$singlefile_galaxyPathNegative)) {
+ singlefile_galaxyPaths = args$singlefile_galaxyPathNegative;
+ singlefile_sampleNames = args$singlefile_sampleNameNegative
+ }
+ if (exists("singlefile_galaxyPaths")){
+ singlefile_galaxyPaths = unlist(strsplit(singlefile_galaxyPaths,","))
+ singlefile_sampleNames = unlist(strsplit(singlefile_sampleNames,","))
+
+ singlefile=NULL
+ for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) {
+ singlefile_galaxyPath=singlefile_galaxyPaths[singlefile_galaxyPath_i]
+ singlefile_sampleName=singlefile_sampleNames[singlefile_galaxyPath_i]
+ singlefile[[singlefile_sampleName]] = singlefile_galaxyPath
+ }
+ }
+ for (argument in c("zipfile", "zipfilePositive", "zipfileNegative",
+ "singlefile_galaxyPath", "singlefile_sampleName",
+ "singlefile_galaxyPathPositive", "singlefile_sampleNamePositive",
+ "singlefile_galaxyPathNegative","singlefile_sampleNameNegative")) {
+ args[[argument]]=NULL
+ }
+ return(list(zipfile=zipfile, singlefile=singlefile, args=args))
+}
+
+
+# This function retrieve the raw file in the working directory
+# - if zipfile: unzip the file with its directory tree
+# - if singlefiles: set symlink with the good filename
+retrieveRawfileInTheWorkingDirectory <- function(singlefile, zipfile) {
+ if(!is.null(singlefile) && (length("singlefile")>0)) {
+ for (singlefile_sampleName in names(singlefile)) {
+ singlefile_galaxyPath = singlefile[[singlefile_sampleName]]
+ if(!file.exists(singlefile_galaxyPath)){
+ error_message=paste("Cannot access the sample:",singlefile_sampleName,"located:",singlefile_galaxyPath,". Please, contact your administrator ... if you have one!")
+ print(error_message); stop(error_message)
+ }
+
+ file.symlink(singlefile_galaxyPath,singlefile_sampleName)
+ }
+ directory = "."
+
+ }
+ if(!is.null(zipfile) && (zipfile!="")) {
+ if(!file.exists(zipfile)){
+ error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!")
+ print(error_message)
+ stop(error_message)
+ }
+
+ #list all file in the zip file
+ #zip_files=unzip(zipfile,list=T)[,"Name"]
+
+ #unzip
+ suppressWarnings(unzip(zipfile, unzip="unzip"))
+
+ #get the directory name
+ filesInZip=unzip(zipfile, list=T);
+ directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1])));
+ directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir]
+ directory = "."
+ if (length(directories) == 1) directory = directories
+
+ cat("files_root_directory\t",directory,"\n")
+
+ }
+ return (directory)
+}
+
diff -r 000000000000 -r 085246379684 macros.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,175 @@
+
+
+
+ 1.42.0
+
+
+ r-snow
+ bioconductor-camera
+ bioconductor-multtest
+ r-batch
+ graphicsmagick
+
+
+
+
+
+
+
+
+ LC_ALL=C Rscript $__tool_directory__/
+
+
+
+ #if $file_load_section.file_load_conditional.file_load_select == "yes":
+ #if $file_load_section.file_load_conditional.input[0].is_of_type("mzxml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzdata") or $file_load_section.file_load_conditional.input[0].is_of_type("netcdf"):
+ #set singlefile_galaxyPath = ','.join( [ str( $single_file ) for $single_file in $file_load_section.file_load_conditional.input ] )
+ #set singlefile_sampleName = ','.join( [ str( $single_file.name ) for $single_file in $file_load_section.file_load_conditional.input ] )
+ singlefile_galaxyPath '$singlefile_galaxyPath' singlefile_sampleName '$singlefile_sampleName'
+ #else
+ zipfile '$file_load_section.file_load_conditional.input'
+ #end if
+ #end if
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ convertRTMinute $export.convertRTMinute
+ numDigitsMZ $export.numDigitsMZ
+ numDigitsRT $export.numDigitsRT
+ intval $export.intval
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+.. class:: infomark
+
+**Authors** Colin A. Smith csmith@scripps.edu, Ralf Tautenhahn rtautenh@gmail.com, Steffen Neumann sneumann@ipb-halle.de, Paul Benton hpaul.benton08@imperial.ac.uk and Christopher Conley cjconley@ucdavis.edu
+
+.. class:: infomark
+
+**Galaxy integration** ABiMS TEAM - UPMC/CNRS - Station biologique de Roscoff and Yann Guitton yann.guitton@oniris-nantes.fr - part of Workflow4Metabolomics.org [W4M]
+
+ | Contact support@workflow4metabolomics.org for any questions or concerns about the Galaxy implementation of this tool.
+
+---------------------------------------------------
+
+
+
+
+**Version 2.2.5+camera1.42.0 - 13/02/2020**
+
+- UPGRADE: upgrade the xcms version from 3.0.0 to 1.42.0 (see CAMERA News_)
+
+
+
+
+ 10.1021/ac202450g
+ 10.1093/bioinformatics/btu813
+
+
+
diff -r 000000000000 -r 085246379684 repository_dependencies.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/repository_dependencies.xml Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,5 @@
+
+
+
+
+
\ No newline at end of file
diff -r 000000000000 -r 085246379684 static/images/annotate_workflow.png
Binary file static/images/annotate_workflow.png has changed
diff -r 000000000000 -r 085246379684 static/images/annotatediffreport_box.png
Binary file static/images/annotatediffreport_box.png has changed
diff -r 000000000000 -r 085246379684 static/images/annotatediffreport_box1.png
Binary file static/images/annotatediffreport_box1.png has changed
diff -r 000000000000 -r 085246379684 static/images/annotatediffreport_dataMatrix.png
Binary file static/images/annotatediffreport_dataMatrix.png has changed
diff -r 000000000000 -r 085246379684 static/images/annotatediffreport_eic.png
Binary file static/images/annotatediffreport_eic.png has changed
diff -r 000000000000 -r 085246379684 static/images/annotatediffreport_eic1.png
Binary file static/images/annotatediffreport_eic1.png has changed
diff -r 000000000000 -r 085246379684 static/images/annotatediffreport_variableMetadata.png
Binary file static/images/annotatediffreport_variableMetadata.png has changed
diff -r 000000000000 -r 085246379684 static/images/annotatediffreport_workflow.png
Binary file static/images/annotatediffreport_workflow.png has changed
diff -r 000000000000 -r 085246379684 test-data/CASMI_extended_NEG_rules.csv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CASMI_extended_NEG_rules.csv Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,111 @@
+"name","nmol","charge","massdiff","oidscore","quasi","ips"
+"[M-H]-",1,-1,-1.007276,1,1,1
+"[M-2H]2-",1,-2,-2.014552,2,0,1
+"[M-3H]3-",1,-3,-3.021828,3,0,1
+"[M-2H+Na]-",1,-1,20.974666,4,0,0.25
+"[M-H+Cl]2-",1,-2,33.962126,5,0,1
+"[M-2H+K]-",1,-1,36.948606,6,0,0.25
+"[M+Cl]-",1,-1,34.969402,7,1,1
+"[M+2Cl]2-",1,-2,69.938804,8,0,1
+"[2M-H]-",2,-1,-1.007276,1,0,0.5
+"[2M-2H]2-",2,-2,-2.014552,2,0,0.5
+"[2M-3H]3-",2,-3,-3.021828,3,0,0.5
+"[2M-2H+Na]-",2,-1,20.974666,4,0,0.25
+"[2M-H+Cl]2-",2,-2,33.962126,5,0,0.5
+"[2M-2H+K]-",2,-1,36.948606,6,0,0.25
+"[2M+Cl]-",2,-1,34.969402,7,0,0.5
+"[2M+2Cl]2-",2,-2,69.938804,8,0,0.5
+"[3M-H]-",3,-1,-1.007276,1,0,0.5
+"[3M-2H]2-",3,-2,-2.014552,2,0,0.5
+"[3M-3H]3-",3,-3,-3.021828,3,0,0.5
+"[3M-2H+Na]-",3,-1,20.974666,4,0,0.25
+"[3M-H+Cl]2-",3,-2,33.962126,5,0,0.5
+"[3M-2H+K]-",3,-1,36.948606,6,0,0.25
+"[3M+Cl]-",3,-1,34.969402,7,0,0.5
+"[3M+2Cl]2-",3,-2,69.938804,8,0,0.5
+"[M+Cl+NaCOOH]-",1,-1,102.956842,9,0,0.5
+"[M-H+NaCOOH]-",1,-1,66.980164,10,0,0.5
+"[M+Cl+HCOOH]-",1,-1,80.974872,11,0,0.5
+"[M+HCOO]-",1,-1,44.99765,12,0,1
+"[M+Cl+CF3COOH]-",1,-1,148.962402,13,0,0.5
+"[M-H+CF3COOH]-",1,-1,112.985724,14,0,0.5
+"[M+Cl+NH3]-",1,-1,51.995952,15,0,0.5
+"[M-H+NH3]-",1,-1,16.019274,16,0,0.5
+"[M-H-CH4]-",1,-1,-17.038576,17,0,0.25
+"[M-H-CO]-",1,-1,-29.002176,18,0,0.25
+"[M-H-C2H2O2]-",1,-1,-47.012746,19,0,0.25
+"[M-H-C3H2O3]-",1,-1,-87.007666,20,0,0.25
+"[M-H-C5H8O4]-",1,-1,-133.049536,21,0,0.25
+"[M-H-C6H10O4]-",1,-1,-147.065186,22,0,0.25
+"[M-H-C6H10O5]-",1,-1,-163.060096,23,0,0.25
+"[M-H-C6H8O6]-",1,-1,-177.039366,24,0,0.25
+"[M-H-H2]-",1,-1,-3.02292607,25,0,0.25
+"[M-H-CH2]-",1,-1,-15.02292607,26,0,0.25
+"[M-H-CH3]-",1,-1,-16.030751105,27,0,0.25
+"[M-H-NH3]-",1,-1,-18.033826,28,0,0.25
+"[M-H-H2O]-",1,-1,-19.0178407,29,0,0.25
+"[M-H-H4O2]-",1,-1,-37.0284054,30,0,0.25
+"[M-H-HF]-",1,-1,-21.013504255,31,0,0.25
+"[M-H-C2H2]-",1,-1,-27.02292607,32,0,0.25
+"[M-H-C2H3]-",1,-1,-28.030751105,33,0,0.25
+"[M-H-HCN]-",1,-1,-28.018175037,34,0,0.25
+"[M-H-C2H4]-",1,-1,-29.03857614,35,0,0.25
+"[M-H-C2H6]-",1,-1,-31.05422621,36,0,0.25
+"[M-H-CH2O]-",1,-1,-31.0178407,37,0,0.25
+"[M-H-CH5N]-",1,-1,-32.049475177,38,0,0.25
+"[M-H-CH4O]-",1,-1,-33.03349077,39,0,0.25
+"[M-H-H2S]-",1,-1,-34.99499677,40,0,0.25
+"[M-H-HCl]-",1,-1,-36.983953755,41,0,0.25
+"[M-H-C3H2]-",1,-1,-39.02292607,42,0,0.25
+"[M-H-C2N]-",1,-1,-39.010350002,43,0,0.25
+"[M-H-F2]-",1,-1,-39.00408244,44,0,0.25
+"[M-H-C3H3]-",1,-1,-40.030751105,45,0,0.25
+"[M-H-HC2N]-",1,-1,-40.018175037,46,0,0.25
+"[M-H-C3H4]-",1,-1,-41.03857614,47,0,0.25
+"[M-H-C3H6]-",1,-1,-43.05422621,48,0,0.25
+"[M-H-C2H2O]-",1,-1,-43.0178407,49,0,0.25
+"[M-H-C3H6]-",1,-1,-43.05422621,50,0,0.25
+"[M-H-NCO]-",1,-1,-43.005264632,51,0,0.25
+"[M-H-CN2H2]-",1,-1,-43.029074074,52,0,0.25
+"[M-H-HCNO]-",1,-1,-44.013089667,53,0,0.25
+"[M-H-C2H4O]-",1,-1,-45.03349077,54,0,0.25
+"[M-H-CO2]-",1,-1,-44.99710526,55,0,0.25
+"[M-H-N2O]-",1,-1,-45.008338634,56,0,0.25
+"[M-H-CONH2]-",1,-1,-45.020914702,57,0,0.25
+"[M-H-NC2H7]-",1,-1,-46.065125247,58,0,0.25
+"[M-H-C2H6O]-",1,-1,-47.04914084,59,0,0.25
+"[M-H-NO2]-",1,-1,-47.000179262,60,0,0.25
+"[M-H-CH4S]-",1,-1,-49.01064684,61,0,0.25
+"[M-H-C4H4]-",1,-1,-53.03857614,62,0,0.25
+"[M-H-C2N2]-",1,-1,-53.013424004,63,0,0.25
+"[M-H-C4H6]-",1,-1,-55.05422621,64,0,0.25
+"[M-H-C4H8]-",1,-1,-57.06987628,65,0,0.25
+"[M-H-C3H6O]-",1,-1,-59.04914084,66,0,0.25
+"[M-H-C4H10]-",1,-1,-59.08552635,67,0,0.25
+"[M-H-C2H5NO]-",1,-1,-60.044389807,68,0,0.25
+"[M-H-C3H8O]-",1,-1,-61.06479091,69,0,0.25
+"[M-H-C2H4O2]-",1,-1,-61.0284054,70,0,0.25
+"[M-H-C2H5Cl]-",1,-1,-65.015253895,71,0,0.25
+"[M-H-C5H4]-",1,-1,-65.03857614,72,0,0.25
+"[M-H-SO2]-",1,-1,-64.96917596,73,0,0.25
+"[M-H-C5H8]-",1,-1,-69.06987628,74,0,0.25
+"[M-H-C5H12]-",1,-1,-73.10117642,75,0,0.25
+"[M-H-C3H6O2]-",1,-1,-75.04405547,76,0,0.25
+"[M-H-C4H10O]-",1,-1,-75.08044098,77,0,0.25
+"[M-H-C6H6]-",1,-1,-79.05422621,78,0,0.25
+"[M-H-CS2]-",1,-1,-76.9514174,79,0,0.25
+"[M-H-C5H5N]-",1,-1,-80.049475177,80,0,0.25
+"[M-H-HBr]-",1,-1,-80.933437135,81,0,0.25
+"[M-H-C2F4]-",1,-1,-101.00088888,82,0,0.25
+"[M-H-C2F6]-",1,-1,-138.99769532,83,0,0.25
+"[M-H-C7H6O2]-",1,-1,-123.04405547,84,0,0.25
+"[M-H-HI]-",1,-1,-128.919574035,85,0,0.25
+"[M-H-H6O3]-",1,-1,-55.0389701,87,0,0.25
+"[M-H-H8O4]-",1,-1,-73.0495348,88,0,0.25
+"[M-H-H10O5]-",1,-1,-91.0600995,89,0,0.25
+"[M-H-H12O6]-",1,-1,-109.0706642,90,0,0.25
+"[M-H-H14O7]-",1,-1,-127.0812289,91,0,0.25
+"[M-H-CH6O3]-",1,-1,-67.0389701,93,0,0.25
+"[M-H-CH4O2]-",1,-1,-49.0284054,94,0,0.25
+"[M-H-NaOH]-",1,-1,-40.999783365,95,0,0.25
+"[M-H-KOH]-",1,-1,-56.973723065,96,0,0.25
diff -r 000000000000 -r 085246379684 test-data/CASMI_extended_POS_rules.csv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CASMI_extended_POS_rules.csv Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,312 @@
+"name","nmol","charge","massdiff","oidscore","quasi","ips"
+"[M+H]+",1,1,1.007276,1,1,1
+"[M+2H]2+",1,2,2.014552,2,0,1
+"[M+3H]3+",1,3,3.021828,3,0,1
+"[M+H+Na]2+",1,2,23.996494,4,0,0.5
+"[M+H+K]2+",1,2,39.970434,6,0,0.5
+"[M+Na]+",1,1,22.989218,7,1,1
+"[M+2Na]2+",1,2,45.978436,8,0,0.75
+"[M+K]+",1,1,38.963158,9,1,1
+"[M+Na+K]2+",1,2,61.952376,10,0,0.75
+"[M+2Na+K]3+",1,3,84.941594,11,0,0.75
+"[M+2K]2+",1,2,77.926316,12,0,0.75
+"[M+Na+2K]3+",1,3,100.915534,13,0,0.75
+"[M+2Na-H]+",1,1,44.97116,15,0,0.25
+"[M+3Na-H]2+",1,2,67.960378,16,0,0.25
+"[M+Na+K-H]+",1,1,60.9451,17,0,0.25
+"[M+2Na+K-H]2+",1,2,83.934318,18,0,0.25
+"[M+3Na+K-H]3+",1,3,106.923536,19,0,0.25
+"[M+Na+2K-H]2+",1,2,99.908258,20,0,0.25
+"[M+2Na+2K-H]3+",1,3,122.897476,21,0,0.25
+"[M+2K-H]+",1,1,76.91904,23,0,0.25
+"[M+3K-H]2+",1,2,115.882198,24,0,0.25
+"[M+Na+3K-H]3+",1,3,138.871416,25,0,0.25
+"[2M+H]+",2,1,1.007276,1,0,0.5
+"[2M+2H]2+",2,2,2.014552,2,0,0.5
+"[2M+3H]3+",2,3,3.021828,3,0,0.5
+"[2M+H+Na]2+",2,2,23.996494,4,0,0.5
+"[2M+H+K]2+",2,2,39.970434,6,0,0.5
+"[2M+Na]+",2,1,22.989218,7,0,0.5
+"[2M+2Na]2+",2,2,45.978436,8,0,0.5
+"[2M+K]+",2,1,38.963158,9,0,0.5
+"[2M+Na+K]2+",2,2,61.952376,10,0,0.5
+"[2M+2Na+K]3+",2,3,84.941594,11,0,0.5
+"[2M+2K]2+",2,2,77.926316,12,0,0.5
+"[2M+Na+2K]3+",2,3,100.915534,13,0,0.5
+"[2M+2Na-H]+",2,1,44.97116,15,0,0.25
+"[2M+3Na-H]2+",2,2,67.960378,16,0,0.25
+"[2M+Na+K-H]+",2,1,60.9451,17,0,0.25
+"[2M+2Na+K-H]2+",2,2,83.934318,18,0,0.25
+"[2M+3Na+K-H]3+",2,3,106.923536,19,0,0.25
+"[2M+Na+2K-H]2+",2,2,99.908258,20,0,0.25
+"[2M+2Na+2K-H]3+",2,3,122.897476,21,0,0.25
+"[2M+2K-H]+",2,1,76.91904,23,0,0.25
+"[2M+3K-H]2+",2,2,115.882198,24,0,0.25
+"[2M+Na+3K-H]3+",2,3,138.871416,25,0,0.25
+"[3M+H]+",3,1,1.007276,1,0,0.5
+"[3M+2H]2+",3,2,2.014552,2,0,0.5
+"[3M+3H]3+",3,3,3.021828,3,0,0.5
+"[3M+H+Na]2+",3,2,23.996494,4,0,0.5
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Binary file test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.RData has changed
diff -r 000000000000 -r 085246379684 test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix-xcms3.tsv
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diff -r 000000000000 -r 085246379684 test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv Wed Mar 18 10:34:05 2020 +0000
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diff -r 000000000000 -r 085246379684 test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.rules.dataMatrix.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.rules.dataMatrix.tsv Wed Mar 18 10:34:05 2020 +0000
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diff -r 000000000000 -r 085246379684 test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.rules.variableMetadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.rules.variableMetadata.tsv Wed Mar 18 10:34:05 2020 +0000
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diff -r 000000000000 -r 085246379684 test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata-xcms3.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata-xcms3.tsv Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,6333 @@
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diff -r 000000000000 -r 085246379684 test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv Wed Mar 18 10:34:05 2020 +0000
@@ -0,0 +1,8158 @@
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diff -r 000000000000 -r 085246379684 test-data/faahKO.xset.group.retcor.group.fillpeaks.RData
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diff -r 000000000000 -r 085246379684 test-data/faahKO_reduce.zip
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diff -r 000000000000 -r 085246379684 test-data/ko15.CDF
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diff -r 000000000000 -r 085246379684 test-data/ko16.CDF
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diff -r 000000000000 -r 085246379684 test-data/wt15.CDF
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diff -r 000000000000 -r 085246379684 test-data/wt16.CDF
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