Mercurial > repos > workflow4metabolomics > camera_combinexsannos
changeset 6:9054d4f3fc11 draft default tip
planemo upload commit cfad09eb4dd6b1439b7de6a0852cd8fa22210f58
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--- a/CAMERA_combinexsAnnos.r Fri Jul 02 02:51:00 2021 +0000 +++ b/CAMERA_combinexsAnnos.r Mon Sep 11 22:39:39 2023 +0000 @@ -5,21 +5,23 @@ #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 = "/")) + 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"); +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") +write.table(as.matrix(args), col.names = FALSE, quote = FALSE, sep = "\t") -cat("\n\n"); +cat("\n\n") # ----- PROCESSING INFILE ----- @@ -56,11 +58,11 @@ cat("\tMAIN PROCESSING INFO\n") cAnnot <- combinexsAnnos_function( - xaP = xaP, xaN = xaN, - diffrepP = diffrepP, diffrepN = diffrepN, - pos = args$pos, tol = args$tol, ruleset = args$ruleset, keep_meta = args$keep_meta, - convertRTMinute = args$convertRTMinute, numDigitsMZ = args$numDigitsMZ, numDigitsRT = args$numDigitsRT, - variableMetadataOutput = "variableMetadata.tsv" + xaP = xaP, xaN = xaN, + diffrepP = diffrepP, diffrepN = diffrepN, + pos = args$pos, tol = args$tol, ruleset = args$ruleset, keep_meta = args$keep_meta, + convertRTMinute = args$convertRTMinute, numDigitsMZ = args$numDigitsMZ, numDigitsRT = args$numDigitsRT, + variableMetadataOutput = "variableMetadata.tsv" ) # ----- EXPORT -----
--- a/README.rst Fri Jul 02 02:51:00 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,74 +0,0 @@ - -Changelog/News --------------- - -**Version 2.2.6+camera1.48.0 - 11/06/2021** - -- UPGRADE: upgrade the CAMERA version from 1.46.0 to 1.48.0 (see CAMERA News_) - -**Version 2.2.6+camera1.46.0 - 12/04/2021** - -- UPGRADE: upgrade the CAMERA version from 1.42.0 to 1.46.0 (see CAMERA News_) - -**Version 2.2.6+camera1.42.0** - 13/02/2020 - -UPGRADE: upgrade the CAMERA version from 1.38.1 to 1.42.0 (see CAMERA News_) - -**Version 2.2.5 - 09/04/2019** - -- UPGRADE: upgrade the CAMERA version from 1.34.0 to 1.38.1 (see CAMERA News_) - -- UPGRADE: refactoring of internal code - -**Version 2.2.2 - 01/03/2018** - -- UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0 - - -**Version 2.0.7 - 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 2.0.6 - 10/02/2017** - -- IMPROVEMENT: Synchronize the variableMetadata export option with the other tools (xcms.group, xcms.fillpeaks, camera.annotate) - - -**Version 2.0.5 - 22/12/2016** - -- IMPROVEMENT: add the possibility to add a personal Matrix of matching rules (ruleset) - - -**Version 2.0.4 - 21/04/2016** - -- UPGRADE: upgrate the CAMERA version from 1.22.0 to 1.26.0 - - -**Version 2.0.3 - 10/02/2016** - -- BUGFIX: better management of errors. Datasets remained green although the process failed - -- UPDATE: refactoring of internal management of inputs/outputs - - -**Version 2.0.1 - 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. - - -**Version 2.0.0 - 09/06/2015** - -- NEW: combinexsAnnos Check CAMERA ion species annotation due to matching with opposite ion mode - - -Test Status ------------ - -Planemo test using conda: passed - -Planemo test using source env.sh: passed - -Planemo shed_test : passed
--- a/abims_CAMERA_combinexsAnnos.xml Fri Jul 02 02:51:00 2021 +0000 +++ b/abims_CAMERA_combinexsAnnos.xml Mon Sep 11 22:39:39 2023 +0000 @@ -1,4 +1,4 @@ -<tool id="abims_CAMERA_combinexsAnnos" name="CAMERA.combinexsAnnos" version="2.2.6+camera@TOOL_VERSION@-galaxy0"> +<tool id="abims_CAMERA_combinexsAnnos" name="CAMERA.combinexsAnnos" version="2.2.6+camera@TOOL_VERSION@-galaxy@VERSION_SUFFIX@"> <description>Wrapper function for the combinexsAnnos CAMERA function. Returns a dataframe with recalculated annotations.</description>
--- a/lib.r Fri Jul 02 02:51:00 2021 +0000 +++ b/lib.r Mon Sep 11 22:39:39 2023 +0000 @@ -1,331 +1,353 @@ # lib.r -#@author G. Le Corguille +# @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]) + args <- batch::parseCommandArgs(...) + for (key in names(args)) { + if (args[key] %in% c("TRUE", "FALSE")) { + args[key] <- as.logical(args[key]) } - return(args) + } + return(args) } -#@author G. Le Corguille +# @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))) + 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") + 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 +# @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) + # 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 +# @author G. Le Corguille +# The function create a pdf from the different png generated by diffreport diffreport_png2pdf <- function(filebase) { - dir.create("pdf") + dir.create("pdf") - pdfEicOutput <- paste0("pdf/", filebase, "-eic_pdf.pdf") - pdfBoxOutput <- paste0("pdf/", filebase, "-box_pdf.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)) - + 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 +# @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")) + 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 +# 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")) + 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 +# @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) + 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 +# @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) + 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 +# 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") + # 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)) + # 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) + # ------ 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) + # 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 + ) - 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) - } + 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$multiplier) + ) + } else { # ruleset + rulset <- read.table(args$rules, h = TRUE, sep = ";") + if (ncol(rulset) < 4) rulset <- read.table(args$rules, h = TRUE, sep = "\t") + if (ncol(rulset) < 4) rulset <- read.table(args$rules, h = TRUE, 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)) - } + args4annotate <- append( + args4annotate, + list(rules = rulset) + ) } + } - # launch annotate - xa <- do.call("annotate", args4annotate) - peakList <- getPeaklist(xa, intval = args$intval) - peakList <- cbind(groupnames(xa@xcmsSet), peakList); colnames(peakList)[1] <- c("name"); + # launch annotate + xa <- do.call("annotate", args4annotate) + peakList <- getPeaklist(xa, intval = args$intval) + peakList <- cbind(groupnames(xa@xcmsSet), peakList) + colnames(peakList)[1] <- c("name") - # --- Multi condition : diffreport --- - diffrepOri <- NULL - if (!is.null(args$runDiffreport) & nlevels(sampclass(xset)) >= 2) { - #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. - res <- try(is.null(xset@filled)) - classes <- levels(sampclass(xset)) - x <- 1:(length(classes) - 1) - for (i in seq(along = x)) { - y <- 1:(length(classes)) - for (n in seq(along = y)) { - if (i + n <= length(classes)) { - filebase <- paste(classes[i], class2 = classes[i + n], sep = "-vs-") + # --- Multi condition : diffreport --- + diffrepOri <- NULL + if (!is.null(args$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)) + for (i in seq_len(length(classes) - 1)) { + for (n in seq_len(length(classes))) { + 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) + 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 + 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" + # 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)))]) + # combines results and reorder columns + diffrep <- merge(peakList, diffrep[, c("name", "fold", "tstat", "pvalue")], by.x = "name", by.y = "name", sort = FALSE) + 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$numDigitsMZ) + diffrep <- RTSecondToMinute(diffrep, args$convertRTMinute) + diffrep <- formatIonIdentifiers(diffrep, numDigitsRT = args$numDigitsRT, numDigitsMZ = args$numDigitsMZ) - if (args$sortpval) { - diffrep <- diffrep[order(diffrep$pvalue), ] - } + 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 = "")) + 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$png2 == "zip") - diffreport_png2zip() - } - } + if (args$eicmax != 0) { + if (args$png2 == "pdf") { + diffreport_png2pdf(filebase) } + if (args$png2 == "zip") { + diffreport_png2zip() + } + } } - if (args$tabular2 == "zip") - diffreport_tabular2zip() + } } + if (args$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$pvalue), ] - } + # --- variableMetadata --- + variableMetadata <- peakList[, !(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] + variableMetadata <- RTSecondToMinute(variableMetadata, args$convertRTMinute) + variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = args$numDigitsRT, numDigitsMZ = args$numDigitsMZ) + # if we have 2 conditions, we keep stat of diffrep + if (!is.null(args$runDiffreport) && nlevels(sampclass(xset)) == 2) { + variableMetadata <- merge(variableMetadata, diffrep[, c("name", "fold", "tstat", "pvalue")], by.x = "name", by.y = "name", sort = FALSE) + if (exists("args[[\"sortpval\"]]")) { + variableMetadata <- variableMetadata[order(variableMetadata$pvalue), ] } + } - variableMetadataOri <- variableMetadata - write.table(variableMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = variableMetadataOutput) + variableMetadataOri <- variableMetadata + write.table(variableMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = variableMetadataOutput) - return(list("xa" = xa, "diffrep" = diffrepOri, "variableMetadata" = variableMetadataOri)); - + 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, +combinexsAnnos_function <- function( + xaP, xaN, diffrepP = NULL, diffrepN = NULL, + pos = TRUE, tol = 2, ruleset = NULL, keep_meta = TRUE, convertRTMinute = FALSE, 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") - #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("\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.") - } + 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" - } + 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 = "") + 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)))] - variableMetadata <- merge(variableMetadata, diffrepP, by.x = "name", by.y = "P.name") - variableMetadata <- merge(variableMetadata, diffrepN, by.x = "name", by.y = "N.name") - } + # 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 = "") - rownames(variableMetadata) <- NULL - #TODO: checker colnames(variableMetadata)[1:2] = c("name", "mz/rt"); - - variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute) - variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ) + variableMetadata <- merge(variableMetadata, diffrepP, by.x = "name", by.y = "P.name") + variableMetadata <- merge(variableMetadata, diffrepN, by.x = "name", by.y = "N.name") + } - #If the user want to keep only the metabolites which match a difference - if (keep_meta) { - variableMetadata <- variableMetadata[variableMetadata[, c(mode)] != "", ] - } + rownames(variableMetadata) <- NULL + # TODO: checker colnames(variableMetadata)[1:2] = c("name", "mz/rt"); + + variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute) + variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ) - #Write the output into a tsv file - write.table(variableMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = variableMetadataOutput) - return(variableMetadata); + # 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$zipfile)) zipfile <- args$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$singlefile_sampleNameNegative + if (!is.null(args$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_len(length(singlefile_galaxyPaths))) { + singlefile_galaxyPath <- singlefile_galaxyPaths[singlefile_galaxyPath_i] + singlefile_sampleName <- singlefile_sampleNames[singlefile_galaxyPath_i] + singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath } - if (exists("singlefile_galaxyPaths")) { - singlefile_galaxyPaths <- unlist(strsplit(singlefile_galaxyPaths, ",")) - singlefile_sampleNames <- unlist(strsplit(singlefile_sampleNames, ",")) - - singlefile <- NULL - for (singlefile_galaxyPath_i in seq_len(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)) + } + 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)) } @@ -333,38 +355,37 @@ # - if zipfile: unzip the file with its directory tree # - if singlefiles: set symlink with the good filename retrieveRawfileInTheWorkingDir <- 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) - } + 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 <- "." - + file.symlink(singlefile_galaxyPath, singlefile_sampleName) } - 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) - } + 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) + } - #unzip - suppressWarnings(unzip(zipfile, unzip = "unzip")) + # 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 + # get the directory name + filesInZip <- unzip(zipfile, list = TRUE) + 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) + cat("files_root_directory\t", directory, "\n") + } + return(directory) }
--- a/macros.xml Fri Jul 02 02:51:00 2021 +0000 +++ b/macros.xml Mon Sep 11 22:39:39 2023 +0000 @@ -1,7 +1,7 @@ <?xml version="1.0"?> <macros> - <token name="@TOOL_VERSION@">1.48.0</token> + <token name="@VERSION_SUFFIX@">1</token> <xml name="requirements"> <requirements> <requirement type="package" version="0.4_3">r-snow</requirement> @@ -26,7 +26,7 @@ #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 ] ) + #set singlefile_sampleName = ','.join( [ str( $single_file.element_identifier ) 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'
--- a/repository_dependencies.xml Fri Jul 02 02:51:00 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,5 +0,0 @@ -<?xml version="1.0" ?> -<repositories> - <repository name="rdata_camera_datatypes" owner="lecorguille" toolshed="https://testtoolshed.g2.bx.psu.edu" changeset_revision="eb0248b80680"/> - <repository name="rdata_xcms_datatypes" owner="lecorguille" toolshed="https://testtoolshed.g2.bx.psu.edu" changeset_revision="8ce71291b600"/> -</repositories> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CASMI_extended_NEG_rules.csv Mon Sep 11 22:39:39 2023 +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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CASMI_extended_POS_rules.csv Mon Sep 11 22:39:39 2023 +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 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Binary file test-data/faahKO-single-class.xset.merged.group.retcor.group.fillpeaks.RData has changed
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv Mon Sep 11 22:39:39 2023 +0000 @@ -0,0 +1,6333 @@ +name ko15 ko16 wt15 wt16 +M200T3488 6029.94499999992 1646.69331417609 NA NA +M200T3544 NA NA 4586.52650000006 NA +M200T3882 1144.01499999999 1716.38461192716 1449.84316738066 NA +M200T3822 NA NA 1018.81499999998 NA +M200T3184 NA 4333.4849999999 NA NA +M200T2867 76879.3654931277 506848.884266667 53985.4351594335 76607.9704340259 +M200T3978 1324.38867325921 NA 495.468308772648 1242.61000000004 +M200T3681 NA 645.622409362349 5108.15999999988 1576.85791107837 +M201T3788 NA NA 1680.81000000006 NA +M201T3536 NA 2863.6449999999 NA 1106.33802122178 +M201T4052 318.548929605957 205.380230930156 1339.64000000005 689.071631937096 +M201T3276 NA 1497.96219436021 4090.91000000014 1027.56552966783 +M201T3630 NA NA 2121.84236212046 2931.24499999993 +M201T2590 NA 14307.2299999999 NA NA +M201T3985 NA NA 1657.33500000006 NA 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