Mercurial > repos > lecorguille > xcms_fillpeaks
changeset 26:bb9ee352fce0 draft default tip
planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/ commit 2cb157bd9a8701a3d6874e084032cbd050b8953e
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--- a/README.rst Wed Apr 07 10:34:07 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,80 +0,0 @@ - -Changelog/News --------------- - -.. _News: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS - -**Version 3.12.0+galaxy* - 03/03/2020** - -- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS News_) - -**Version 3.6.1.0 - 03/09/2019** - -- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS News_) - -**Version 3.4.4.0 - 08/02/2019** - -- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS News_) - -- BUGFIX: issue with Inf values in the exported DataMatrix: https://github.com/sneumann/xcms/issues/323#issuecomment-433044378 - -**Version 3.0.0.2 - 09/11/2018** - -- BUGFIX: issue when the vector at peakidx is too long and is written in a new line during the export of the peaklist - - -**Version 3.0.0.1 - 09/10/2018** - -- IMPROVEMENT: the export of the PeakList is now mandatory - - -**Version 3.0.0.0 - 08/03/2018** - -- UPGRADE: upgrade the xcms version from 1.46.0 to 3.0.0. So refactoring of a lot of underlying codes and methods. Some parameters may have been renamed. - -- UPDATE: since xcms 3.0.0, the selection of a method is no more needed (chrom or MSW). xcms will detect from the data the peak picking method used in findChromPeaks - -- UPDATE: since xcms 3.0.0, new parameters are available: expandMz, expandRt and ppm - - -**Version 2.1.1 - 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 2.1.0 - 07/02/2017** - -- IMPROVEMENT: change the management of the peaklist ids. The main ids remain the same as xcms generated. The export setiings now only add custom names in the variableMetadata tab (namecustom) - -- IMPROVEMENT: xcms.fillpeaks can deal with merged individual data - - -**Version 2.0.8 - 22/12/2016** - -- IMPROVEMENT: Add an option to export the peak list at this step without having to wait for CAMERA.annotate - - -**Version 2.0.7 - 06/07/2016** - -- UPGRADE: upgrate the xcms version from 1.44.0 to 1.46.0 - - -**Version 2.0.6 - 04/04/2016** - -- TEST: refactoring to pass planemo test using conda dependencies - - -**Version 2.0.5 - 10/02/2016** - -- BUGFIX: better management of errors. Datasets remained green although the process failed - -- UPDATE: refactoring of internal management of inputs/outputs - -- UPDATE: refactoring to feed the new report tool - - -**Version 2.0.2 - 02/06/2015** - -- IMPROVEMENT: new datatype/dataset formats (rdata.xcms.raw, rdata.xcms.group, rdata.xcms.retcor ...) will facilitate the sequence of tools and so avoid incompatibility errors. - -- IMPROVEMENT: parameter labels have changed to facilitate their reading.
--- a/abims_xcms_fillPeaks.xml Wed Apr 07 10:34:07 2021 +0000 +++ b/abims_xcms_fillPeaks.xml Mon Sep 11 09:15:33 2023 +0000 @@ -1,4 +1,4 @@ -<tool id="abims_xcms_fillPeaks" name="xcms fillChromPeaks (fillPeaks)" version="@TOOL_VERSION@+galaxy0"> +<tool id="abims_xcms_fillPeaks" name="xcms fillChromPeaks (fillPeaks)" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="@PROFILE@"> <description>Integrate areas of missing peaks</description> @@ -128,7 +128,7 @@ <output name="variableMetadata" file="faahKO.xset.group2.retcor2.group2.fillPeaks2.variableMetadata.tsv" /> <output name="dataMatrix" file="faahKO.xset.group2.retcor2.group2.fillPeaks2.dataMatrix.tsv" /> </test>--> - <test> + <test expect_num_outputs="3"> <param name="image" value="faahKO-single-class.xset.merged.group.retcor.group.RData" ftype="rdata"/> <section name="peaklist"> <param name="peaklistBool" value="true" />
--- a/lib.r Wed Apr 07 10:34:07 2021 +0000 +++ b/lib.r Mon Sep 11 09:15:33 2023 +0000 @@ -4,12 +4,12 @@ #@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) + 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 @@ -17,237 +17,247 @@ # - 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") } #@author G. Le Corguille # This function merge several chromBPI or chromTIC into one. mergeChrom <- function(chrom_merged, chrom) { - if (is.null(chrom_merged)) return(NULL) - chrom_merged@.Data <- cbind(chrom_merged@.Data, chrom@.Data) - return(chrom_merged) + if (is.null(chrom_merged)) return(NULL) + chrom_merged@.Data <- cbind(chrom_merged@.Data, chrom@.Data) + return(chrom_merged) } #@author G. Le Corguille # This function merge several xdata into one. mergeXData <- function(args) { - chromTIC <- NULL - chromBPI <- NULL - chromTIC_adjusted <- NULL - chromBPI_adjusted <- NULL - md5sumList <- NULL - for (image in args$images) { + chromTIC <- NULL + chromBPI <- NULL + chromTIC_adjusted <- NULL + chromBPI_adjusted <- NULL + md5sumList <- NULL + for (image in args$images) { - load(image) - # Handle infiles - if (!exists("singlefile")) singlefile <- NULL - if (!exists("zipfile")) zipfile <- NULL - rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args) - zipfile <- rawFilePath$zipfile - singlefile <- rawFilePath$singlefile + load(image) + # Handle infiles + if (!exists("singlefile")) singlefile <- NULL + if (!exists("zipfile")) zipfile <- NULL + rawFilePath <- retrieveRawfileInTheWorkingDir(singlefile, zipfile, args) + zipfile <- rawFilePath$zipfile + singlefile <- rawFilePath$singlefile - if (exists("raw_data")) xdata <- raw_data - if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*") + if (exists("raw_data")) xdata <- raw_data + if (!exists("xdata")) stop("\n\nERROR: The RData doesn't contain any object called 'xdata'. This RData should have been created by an old version of XMCS 2.*") - cat(sampleNamesList$sampleNamesOrigin, "\n") + cat(sampleNamesList$sampleNamesOrigin, "\n") - if (!exists("xdata_merged")) { - xdata_merged <- xdata - singlefile_merged <- singlefile - md5sumList_merged <- md5sumList - sampleNamesList_merged <- sampleNamesList - chromTIC_merged <- chromTIC - chromBPI_merged <- chromBPI - chromTIC_adjusted_merged <- chromTIC_adjusted - chromBPI_adjusted_merged <- chromBPI_adjusted - } else { - if (is(xdata, "XCMSnExp")) xdata_merged <- c(xdata_merged, xdata) - else if (is(xdata, "OnDiskMSnExp")) xdata_merged <- xcms:::.concatenate_OnDiskMSnExp(xdata_merged, xdata) - else stop("\n\nERROR: The RData either a OnDiskMSnExp object called raw_data or a XCMSnExp object called xdata") + if (!exists("xdata_merged")) { + xdata_merged <- xdata + singlefile_merged <- singlefile + md5sumList_merged <- md5sumList + sampleNamesList_merged <- sampleNamesList + chromTIC_merged <- chromTIC + chromBPI_merged <- chromBPI + chromTIC_adjusted_merged <- chromTIC_adjusted + chromBPI_adjusted_merged <- chromBPI_adjusted + } else { + if (is(xdata, "XCMSnExp")) xdata_merged <- c(xdata_merged, xdata) + else if (is(xdata, "OnDiskMSnExp")) xdata_merged <- xcms:::.concatenate_OnDiskMSnExp(xdata_merged, xdata) + else stop("\n\nERROR: The RData either a OnDiskMSnExp object called raw_data or a XCMSnExp object called xdata") - singlefile_merged <- c(singlefile_merged, singlefile) - md5sumList_merged$origin <- rbind(md5sumList_merged$origin, md5sumList$origin) - sampleNamesList_merged$sampleNamesOrigin <- c(sampleNamesList_merged$sampleNamesOrigin, sampleNamesList$sampleNamesOrigin) - sampleNamesList_merged$sampleNamesMakeNames <- c(sampleNamesList_merged$sampleNamesMakeNames, sampleNamesList$sampleNamesMakeNames) - chromTIC_merged <- mergeChrom(chromTIC_merged, chromTIC) - chromBPI_merged <- mergeChrom(chromBPI_merged, chromBPI) - chromTIC_adjusted_merged <- mergeChrom(chromTIC_adjusted_merged, chromTIC_adjusted) - chromBPI_adjusted_merged <- mergeChrom(chromBPI_adjusted_merged, chromBPI_adjusted) - } + singlefile_merged <- c(singlefile_merged, singlefile) + md5sumList_merged$origin <- rbind(md5sumList_merged$origin, md5sumList$origin) + sampleNamesList_merged$sampleNamesOrigin <- c(sampleNamesList_merged$sampleNamesOrigin, sampleNamesList$sampleNamesOrigin) + sampleNamesList_merged$sampleNamesMakeNames <- c(sampleNamesList_merged$sampleNamesMakeNames, sampleNamesList$sampleNamesMakeNames) + chromTIC_merged <- mergeChrom(chromTIC_merged, chromTIC) + chromBPI_merged <- mergeChrom(chromBPI_merged, chromBPI) + chromTIC_adjusted_merged <- mergeChrom(chromTIC_adjusted_merged, chromTIC_adjusted) + chromBPI_adjusted_merged <- mergeChrom(chromBPI_adjusted_merged, chromBPI_adjusted) } - rm(image) - xdata <- xdata_merged; rm(xdata_merged) - singlefile <- singlefile_merged; rm(singlefile_merged) - md5sumList <- md5sumList_merged; rm(md5sumList_merged) - sampleNamesList <- sampleNamesList_merged; rm(sampleNamesList_merged) + } + rm(image) + xdata <- xdata_merged + rm(xdata_merged) + singlefile <- singlefile_merged + rm(singlefile_merged) + md5sumList <- md5sumList_merged + rm(md5sumList_merged) + sampleNamesList <- sampleNamesList_merged + rm(sampleNamesList_merged) - if (!is.null(args$sampleMetadata)) { - cat("\tXSET PHENODATA SETTING...\n") - sampleMetadataFile <- args$sampleMetadata - sampleMetadata <- getDataFrameFromFile(sampleMetadataFile, header = F) - xdata@phenoData@data$sample_group <- sampleMetadata$V2[match(xdata@phenoData@data$sample_name, sampleMetadata$V1)] + if (!is.null(args$sampleMetadata)) { + cat("\tXSET PHENODATA SETTING...\n") + sampleMetadataFile <- args$sampleMetadata + sampleMetadata <- getDataFrameFromFile(sampleMetadataFile, header = FALSE) + xdata@phenoData@data$sample_group <- sampleMetadata$V2[match(xdata@phenoData@data$sample_name, sampleMetadata$V1)] - if (any(is.na(pData(xdata)$sample_group))) { - sample_missing <- pData(xdata)$sample_name[is.na(pData(xdata)$sample_group)] - error_message <- paste("Those samples are missing in your sampleMetadata:", paste(sample_missing, collapse = " ")) - print(error_message) - stop(error_message) - } - } - - if (!is.null(chromTIC_merged)) { - chromTIC <- chromTIC_merged; chromTIC@phenoData <- xdata@phenoData + if (any(is.na(pData(xdata)$sample_group))) { + sample_missing <- pData(xdata)$sample_name[is.na(pData(xdata)$sample_group)] + error_message <- paste("Those samples are missing in your sampleMetadata:", paste(sample_missing, collapse = " ")) + print(error_message) + stop(error_message) } - if (!is.null(chromBPI_merged)) { - chromBPI <- chromBPI_merged; chromBPI@phenoData <- xdata@phenoData - } - if (!is.null(chromTIC_adjusted_merged)) { - chromTIC_adjusted <- chromTIC_adjusted_merged; chromTIC_adjusted@phenoData <- xdata@phenoData - } - if (!is.null(chromBPI_adjusted_merged)) { - chromBPI_adjusted <- chromBPI_adjusted_merged; chromBPI_adjusted@phenoData <- xdata@phenoData - } + } - return(list("xdata" = xdata, "singlefile" = singlefile, "md5sumList" = md5sumList, "sampleNamesList" = sampleNamesList, "chromTIC" = chromTIC, "chromBPI" = chromBPI, "chromTIC_adjusted" = chromTIC_adjusted, "chromBPI_adjusted" = chromBPI_adjusted)) + if (!is.null(chromTIC_merged)) { + chromTIC <- chromTIC_merged + chromTIC@phenoData <- xdata@phenoData + } + if (!is.null(chromBPI_merged)) { + chromBPI <- chromBPI_merged + chromBPI@phenoData <- xdata@phenoData + } + if (!is.null(chromTIC_adjusted_merged)) { + chromTIC_adjusted <- chromTIC_adjusted_merged + chromTIC_adjusted@phenoData <- xdata@phenoData + } + if (!is.null(chromBPI_adjusted_merged)) { + chromBPI_adjusted <- chromBPI_adjusted_merged + chromBPI_adjusted@phenoData <- xdata@phenoData + } + + return(list("xdata" = xdata, "singlefile" = singlefile, "md5sumList" = md5sumList, "sampleNamesList" = sampleNamesList, "chromTIC" = chromTIC, "chromBPI" = chromBPI, "chromTIC_adjusted" = chromTIC_adjusted, "chromBPI_adjusted" = chromBPI_adjusted)) } #@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 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) } #@author G. Le Corguille # This function convert the remain NA to 0 in the dataMatrix naTOzeroDataMatrix <- function(dataMatrix, naTOzero) { - if (naTOzero) { - dataMatrix[is.na(dataMatrix)] <- 0 - } - return(dataMatrix) + if (naTOzero) { + dataMatrix[is.na(dataMatrix)] <- 0 + } + return(dataMatrix) } #@author G. Le Corguille # Draw the plotChromPeakDensity 3 per page in a pdf file getPlotChromPeakDensity <- function(xdata, param = NULL, mzdigit = 4) { - pdf(file = "plotChromPeakDensity.pdf", width = 16, height = 12) + pdf(file = "plotChromPeakDensity.pdf", width = 16, height = 12) - par(mfrow = c(3, 1), mar = c(4, 4, 1, 0.5)) + par(mfrow = c(3, 1), mar = c(4, 4, 1, 0.5)) - if (length(unique(xdata$sample_group)) < 10) { - group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1") - }else{ - group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3") - } - names(group_colors) <- unique(xdata$sample_group) - col_per_samp <- as.character(xdata$sample_group) - for (i in seq_len(length(group_colors))) { - col_per_samp[col_per_samp == (names(group_colors)[i])] <- group_colors[i] - } + if (length(unique(xdata$sample_group)) < 10) { + group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1") + } else { + group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3") + } + names(group_colors) <- unique(xdata$sample_group) + col_per_samp <- as.character(xdata$sample_group) + for (i in seq_len(length(group_colors))) { + col_per_samp[col_per_samp == (names(group_colors)[i])] <- group_colors[i] + } - xlim <- c(min(featureDefinitions(xdata)$rtmin), max(featureDefinitions(xdata)$rtmax)) - for (i in seq_len(nrow(featureDefinitions(xdata)))) { - mzmin <- featureDefinitions(xdata)[i, ]$mzmin - mzmax <- featureDefinitions(xdata)[i, ]$mzmax - plotChromPeakDensity(xdata, param = param, mz = c(mzmin, mzmax), col = col_per_samp, pch = 16, xlim = xlim, main = paste(round(mzmin, mzdigit), round(mzmax, mzdigit))) - legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1) - } + xlim <- c(min(featureDefinitions(xdata)$rtmin), max(featureDefinitions(xdata)$rtmax)) + for (i in seq_len(nrow(featureDefinitions(xdata)))) { + mzmin <- featureDefinitions(xdata)[i, ]$mzmin + mzmax <- featureDefinitions(xdata)[i, ]$mzmax + plotChromPeakDensity(xdata, param = param, mz = c(mzmin, mzmax), col = col_per_samp, pch = 16, xlim = xlim, main = paste(round(mzmin, mzdigit), round(mzmax, mzdigit))) + legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1) + } - dev.off() + dev.off() } #@author G. Le Corguille # Draw the plotChromPeakDensity 3 per page in a pdf file getPlotAdjustedRtime <- function(xdata) { - pdf(file = "raw_vs_adjusted_rt.pdf", width = 16, height = 12) + pdf(file = "raw_vs_adjusted_rt.pdf", width = 16, height = 12) - # Color by group - if (length(unique(xdata$sample_group)) < 10) { - group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1") - } else { - group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3") - } - if (length(group_colors) > 1) { - names(group_colors) <- unique(xdata$sample_group) - plotAdjustedRtime(xdata, col = group_colors[xdata$sample_group]) - legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1) - } + # Color by group + if (length(unique(xdata$sample_group)) < 10) { + group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1") + } else { + group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3") + } + if (length(group_colors) > 1) { + names(group_colors) <- unique(xdata$sample_group) + plotAdjustedRtime(xdata, col = group_colors[xdata$sample_group]) + legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1) + } - # Color by sample - plotAdjustedRtime(xdata, col = rainbow(length(xdata@phenoData@data$sample_name))) - legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1) + # Color by sample + plotAdjustedRtime(xdata, col = rainbow(length(xdata@phenoData@data$sample_name))) + legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1) - dev.off() + dev.off() } #@author G. Le Corguille # value: intensity values to be used into, maxo or intb -getPeaklistW4M <- function(xdata, intval = "into", convertRTMinute = F, numDigitsMZ = 4, numDigitsRT = 0, naTOzero = T, variableMetadataOutput, dataMatrixOutput, sampleNamesList) { - dataMatrix <- featureValues(xdata, method = "medret", value = intval) - colnames(dataMatrix) <- make.names(tools::file_path_sans_ext(colnames(dataMatrix))) - dataMatrix <- cbind(name = groupnames(xdata), dataMatrix) - variableMetadata <- featureDefinitions(xdata) - colnames(variableMetadata)[1] <- "mz"; colnames(variableMetadata)[4] <- "rt" - variableMetadata <- data.frame(name = groupnames(xdata), variableMetadata) +getPeaklistW4M <- function(xdata, intval = "into", convertRTMinute = FALSE, numDigitsMZ = 4, numDigitsRT = 0, naTOzero = TRUE, variableMetadataOutput, dataMatrixOutput, sampleNamesList) { + dataMatrix <- featureValues(xdata, method = "medret", value = intval) + colnames(dataMatrix) <- make.names(tools::file_path_sans_ext(colnames(dataMatrix))) + dataMatrix <- cbind(name = groupnames(xdata), dataMatrix) + variableMetadata <- featureDefinitions(xdata) + colnames(variableMetadata)[1] <- "mz" + colnames(variableMetadata)[4] <- "rt" + variableMetadata <- data.frame(name = groupnames(xdata), variableMetadata) - variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute) - variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ) - dataMatrix <- naTOzeroDataMatrix(dataMatrix, naTOzero) + variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute) + variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ) + dataMatrix <- naTOzeroDataMatrix(dataMatrix, naTOzero) - # FIX: issue when the vector at peakidx is too long and is written in a new line during the export - variableMetadata[, "peakidx"] <- vapply(variableMetadata[, "peakidx"], FUN = paste, FUN.VALUE = character(1), collapse = ",") + # FIX: issue when the vector at peakidx is too long and is written in a new line during the export + variableMetadata[, "peakidx"] <- vapply(variableMetadata[, "peakidx"], FUN = paste, FUN.VALUE = character(1), collapse = ",") - write.table(variableMetadata, file = variableMetadataOutput, sep = "\t", quote = F, row.names = F) - write.table(dataMatrix, file = dataMatrixOutput, sep = "\t", quote = F, row.names = F) + write.table(variableMetadata, file = variableMetadataOutput, sep = "\t", quote = FALSE, row.names = FALSE) + write.table(dataMatrix, file = dataMatrixOutput, sep = "\t", quote = FALSE, row.names = FALSE) } #@author G. Le Corguille # It allow different of field separators -getDataFrameFromFile <- function(filename, header = T) { - myDataFrame <- read.table(filename, header = header, sep = ";", stringsAsFactors = F) - if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = "\t", stringsAsFactors = F) - if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = ",", stringsAsFactors = F) - if (ncol(myDataFrame) < 2) { - error_message <- "Your tabular file seems not well formatted. The column separators accepted are ; , and tabulation" - print(error_message) - stop(error_message) - } - return(myDataFrame) +getDataFrameFromFile <- function(filename, header = TRUE) { + myDataFrame <- read.table(filename, header = header, sep = ";", stringsAsFactors = FALSE) + if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = "\t", stringsAsFactors = FALSE) + if (ncol(myDataFrame) < 2) myDataFrame <- read.table(filename, header = header, sep = ",", stringsAsFactors = FALSE) + if (ncol(myDataFrame) < 2) { + error_message <- "Your tabular file seems not well formatted. The column separators accepted are ; , and tabulation" + print(error_message) + stop(error_message) + } + return(myDataFrame) } #@author G. Le Corguille @@ -255,36 +265,36 @@ # colored by sample names or class names getPlotChromatogram <- function(chrom, xdata, pdfname = "Chromatogram.pdf", aggregationFun = "max") { - if (aggregationFun == "sum") - type <- "Total Ion Chromatograms" - else - type <- "Base Peak Intensity Chromatograms" + if (aggregationFun == "sum") + type <- "Total Ion Chromatograms" + else + type <- "Base Peak Intensity Chromatograms" - adjusted <- "Raw" - if (hasAdjustedRtime(xdata)) - adjusted <- "Adjusted" + adjusted <- "Raw" + if (hasAdjustedRtime(xdata)) + adjusted <- "Adjusted" - main <- paste(type, ":", adjusted, "data") + main <- paste(type, ":", adjusted, "data") - pdf(pdfname, width = 16, height = 10) + pdf(pdfname, width = 16, height = 10) - # Color by group - if (length(unique(xdata$sample_group)) < 10) { - group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1") - }else{ - group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3") - } - if (length(group_colors) > 1) { - names(group_colors) <- unique(xdata$sample_group) - plot(chrom, col = group_colors[chrom$sample_group], main = main, peakType = "none") - legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1) - } + # Color by group + if (length(unique(xdata$sample_group)) < 10) { + group_colors <- brewer.pal(length(unique(xdata$sample_group)), "Set1") + } else { + group_colors <- hcl.colors(length(unique(xdata$sample_group)), palette = "Dark 3") + } + if (length(group_colors) > 1) { + names(group_colors) <- unique(xdata$sample_group) + plot(chrom, col = group_colors[chrom$sample_group], main = main, peakType = "none") + legend("topright", legend = names(group_colors), col = group_colors, cex = 0.8, lty = 1) + } - # Color by sample - plot(chrom, col = rainbow(length(xdata@phenoData@data$sample_name)), main = main, peakType = "none") - legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1) + # Color by sample + plot(chrom, col = rainbow(length(xdata@phenoData@data$sample_name)), main = main, peakType = "none") + legend("topright", legend = xdata@phenoData@data$sample_name, col = rainbow(length(xdata@phenoData@data$sample_name)), cex = 0.8, lty = 1) - dev.off() + dev.off() } @@ -292,61 +302,61 @@ #@author Misharl Monsoor misharl.monsoor@sb-roscoff.fr ABiMS TEAM #@author Gildas Le Corguille lecorguille@sb-roscoff.fr ABiMS TEAM getSampleMetadata <- function(xdata = NULL, sampleMetadataOutput = "sampleMetadata.tsv") { - cat("Creating the sampleMetadata file...\n") + cat("Creating the sampleMetadata file...\n") - #Create the sampleMetada dataframe - sampleMetadata <- xdata@phenoData@data - rownames(sampleMetadata) <- NULL - colnames(sampleMetadata) <- c("sample_name", "class") + #Create the sampleMetada dataframe + sampleMetadata <- xdata@phenoData@data + rownames(sampleMetadata) <- NULL + colnames(sampleMetadata) <- c("sample_name", "class") - sampleNamesOrigin <- sampleMetadata$sample_name - sampleNamesMakeNames <- make.names(sampleNamesOrigin) + sampleNamesOrigin <- sampleMetadata$sample_name + sampleNamesMakeNames <- make.names(sampleNamesOrigin) - if (any(duplicated(sampleNamesMakeNames))) { - write("\n\nERROR: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names().\nIn your case, at least two columns after the renaming obtain the same name, thus XCMS will collapse those columns per name.", stderr()) - for (sampleName in sampleNamesOrigin) { - write(paste(sampleName, "\t->\t", make.names(sampleName)), stderr()) - } - stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.") + if (any(duplicated(sampleNamesMakeNames))) { + write("\n\nERROR: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names().\nIn your case, at least two columns after the renaming obtain the same name, thus XCMS will collapse those columns per name.", stderr()) + for (sampleName in sampleNamesOrigin) { + write(paste(sampleName, "\t->\t", make.names(sampleName)), stderr()) } + stop("\n\nERROR: One or more of your files will not be import by xcmsSet. It may due to bad characters in their filenames.") + } - if (!all(sampleNamesOrigin == sampleNamesMakeNames)) { - cat("\n\nWARNING: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names()\nIn your case, one or more sample names will be renamed in the sampleMetadata and dataMatrix files:\n") - for (sampleName in sampleNamesOrigin) { - cat(paste(sampleName, "\t->\t", make.names(sampleName), "\n")) - } + if (!all(sampleNamesOrigin == sampleNamesMakeNames)) { + cat("\n\nWARNING: Usually, R has trouble to deal with special characters in its column names, so it rename them using make.names()\nIn your case, one or more sample names will be renamed in the sampleMetadata and dataMatrix files:\n") + for (sampleName in sampleNamesOrigin) { + cat(paste(sampleName, "\t->\t", make.names(sampleName), "\n")) } + } - sampleMetadata$sample_name <- sampleNamesMakeNames + sampleMetadata$sample_name <- sampleNamesMakeNames - #For each sample file, the following actions are done - for (fileIdx in seq_len(length(fileNames(xdata)))) { - #Check if the file is in the CDF format - if (!mzR:::netCDFIsFile(fileNames(xdata))) { + #For each sample file, the following actions are done + for (fileIdx in seq_len(length(fileNames(xdata)))) { + #Check if the file is in the CDF format + if (!mzR:::netCDFIsFile(fileNames(xdata))) { - # If the column isn't exist, with add one filled with NA - if (is.null(sampleMetadata$polarity)) sampleMetadata$polarity <- NA + # If the column isn't exist, with add one filled with NA + if (is.null(sampleMetadata$polarity)) sampleMetadata$polarity <- NA - #Extract the polarity (a list of polarities) - polarity <- fData(xdata)[fData(xdata)$fileIdx == fileIdx, "polarity"] - #Verify if all the scans have the same polarity - uniq_list <- unique(polarity) - if (length(uniq_list) > 1) { - polarity <- "mixed" - } else { - polarity <- as.character(uniq_list) - } + #Extract the polarity (a list of polarities) + polarity <- fData(xdata)[fData(xdata)$fileIdx == fileIdx, "polarity"] + #Verify if all the scans have the same polarity + uniq_list <- unique(polarity) + if (length(uniq_list) > 1) { + polarity <- "mixed" + } else { + polarity <- as.character(uniq_list) + } - #Set the polarity attribute - sampleMetadata$polarity[fileIdx] <- polarity - } - + #Set the polarity attribute + sampleMetadata$polarity[fileIdx] <- polarity } - write.table(sampleMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = sampleMetadataOutput) + } - return(list("sampleNamesOrigin" = sampleNamesOrigin, "sampleNamesMakeNames" = sampleNamesMakeNames)) + write.table(sampleMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = sampleMetadataOutput) + + return(list("sampleNamesOrigin" = sampleNamesOrigin, "sampleNamesMakeNames" = sampleNamesMakeNames)) } @@ -354,9 +364,9 @@ # This function will compute MD5 checksum to check the data integrity #@author Gildas Le Corguille lecorguille@sb-roscoff.fr getMd5sum <- function(files) { - cat("Compute md5 checksum...\n") - library(tools) - return(as.matrix(md5sum(files))) + cat("Compute md5 checksum...\n") + library(tools) + return(as.matrix(md5sum(files))) } # This function retrieve the raw file in the working directory @@ -365,87 +375,87 @@ #@author Gildas Le Corguille lecorguille@sb-roscoff.fr retrieveRawfileInTheWorkingDir <- function(singlefile, zipfile, args, prefix = "") { - if (!(prefix %in% c("", "Positive", "Negative", "MS1", "MS2"))) stop("prefix must be either '', 'Positive', 'Negative', 'MS1' or 'MS2'") + if (!(prefix %in% c("", "Positive", "Negative", "MS1", "MS2"))) stop("prefix must be either '', 'Positive', 'Negative', 'MS1' or 'MS2'") - # single - if the file are passed in the command arguments -> refresh singlefile - if (!is.null(args[[paste0("singlefile_galaxyPath", prefix)]])) { - singlefile_galaxyPaths <- unlist(strsplit(args[[paste0("singlefile_galaxyPath", prefix)]], "\\|")) - singlefile_sampleNames <- unlist(strsplit(args[[paste0("singlefile_sampleName", prefix)]], "\\|")) + # single - if the file are passed in the command arguments -> refresh singlefile + if (!is.null(args[[paste0("singlefile_galaxyPath", prefix)]])) { + singlefile_galaxyPaths <- unlist(strsplit(args[[paste0("singlefile_galaxyPath", prefix)]], "\\|")) + singlefile_sampleNames <- unlist(strsplit(args[[paste0("singlefile_sampleName", prefix)]], "\\|")) - 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] - # In case, an url is used to import data within Galaxy - singlefile_sampleName <- tail(unlist(strsplit(singlefile_sampleName, "/")), n = 1) - singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath + 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] + # In case, an url is used to import data within Galaxy + singlefile_sampleName <- tail(unlist(strsplit(singlefile_sampleName, "/")), n = 1) + singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath + } + } + # zipfile - if the file are passed in the command arguments -> refresh zipfile + if (!is.null(args[[paste0("zipfile", prefix)]])) + zipfile <- args[[paste0("zipfile", prefix)]] + + # single + if (!is.null(singlefile) && (length("singlefile") > 0)) { + files <- vector() + 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) } - } - # zipfile - if the file are passed in the command arguments -> refresh zipfile - if (!is.null(args[[paste0("zipfile", prefix)]])) - zipfile <- args[[paste0("zipfile", prefix)]] - - # single - if (!is.null(singlefile) && (length("singlefile") > 0)) { - files <- vector() - 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 (!suppressWarnings(try(file.link(singlefile_galaxyPath, singlefile_sampleName), silent = T))) - file.copy(singlefile_galaxyPath, singlefile_sampleName) - files <- c(files, singlefile_sampleName) - } + if (!suppressWarnings(try(file.link(singlefile_galaxyPath, singlefile_sampleName), silent = TRUE))) + file.copy(singlefile_galaxyPath, singlefile_sampleName) + files <- c(files, singlefile_sampleName) } - # zipfile - 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) - } - suppressWarnings(unzip(zipfile, unzip = "unzip")) + } + # zipfile + 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) + } + suppressWarnings(unzip(zipfile, unzip = "unzip")) - #get the directory name - suppressWarnings(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 + suppressWarnings(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") + cat("files_root_directory\t", directory, "\n") - filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]", "[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]") - filepattern <- paste(paste("\\.", filepattern, "$", sep = ""), collapse = "|") - info <- file.info(directory) - listed <- list.files(directory[info$isdir], pattern = filepattern, recursive = TRUE, full.names = TRUE) - files <- c(directory[!info$isdir], listed) - exists <- file.exists(files) - files <- files[exists] + filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]", "[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]") + filepattern <- paste(paste("\\.", filepattern, "$", sep = ""), collapse = "|") + info <- file.info(directory) + listed <- list.files(directory[info$isdir], pattern = filepattern, recursive = TRUE, full.names = TRUE) + files <- c(directory[!info$isdir], listed) + exists <- file.exists(files) + files <- files[exists] - } - return(list(zipfile = zipfile, singlefile = singlefile, files = files)) - + } + return(list(zipfile = zipfile, singlefile = singlefile, files = files)) } # 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$sample_group)) - sampclass(xset) <- xset@phenoData$sample_group - else - sampclass(xset) <- "." - 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$sample_group)) + sampclass(xset) <- xset@phenoData$sample_group + else + sampclass(xset) <- "." + return(xset) + } }
--- a/macros_xcms.xml Wed Apr 07 10:34:07 2021 +0000 +++ b/macros_xcms.xml Mon Sep 11 09:15:33 2023 +0000 @@ -2,6 +2,8 @@ <macros> <token name="@TOOL_VERSION@">3.12.0</token> + <token name="@VERSION_SUFFIX@">1</token> + <token name="@PROFILE@">21.09</token> <xml name="requirements"> <requirements> <requirement type="package" version="@TOOL_VERSION@">bioconductor-xcms</requirement> @@ -17,7 +19,7 @@ #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 @@ -36,7 +38,7 @@ <when value="no"> </when> <when value="yes"> - <param name="input" type="data" format="mzxml,mzml,mzdata,netcdf,no_unzip.zip,zip" multiple="true" label="File(s) from your history containing your chromatograms" help="Single file mode for the format: mzxml, mzml, mzdata and netcdf. Zip file mode for the format: no_unzip.zip, zip. See the help section below." /> + <param name="input" type="data" format="mzxml,mzml,mzdata,netcdf,zip" multiple="true" label="File(s) from your history containing your chromatograms" help="Single file mode for the format: mzxml, mzml, mzdata and netcdf. Zip file mode for the format: zip. See the help section below." /> </when> </conditional> </section> @@ -80,7 +82,7 @@ <!-- PEAKLIST --> <token name="@COMMAND_PEAKLIST@"> - #if $peaklist.peaklistBool + #if $peaklist.peaklistBool == 'true' convertRTMinute $peaklist.convertRTMinute numDigitsMZ $peaklist.numDigitsMZ numDigitsRT $peaklist.numDigitsRT @@ -103,14 +105,17 @@ <xml name="input_peaklist_section"> <section name="peaklist" title="Peak List" expanded="True"> - <param name="peaklistBool" type="hidden" label="Get the Peak List" value="True" /> + <param name="peaklistBool" type="hidden" label="Get the Peak List" value="true" /> <expand macro="input_peaklist"/> </section> </xml> <xml name="input_peaklist_conditional"> <conditional name="peaklist"> - <param name="peaklistBool" type="boolean" label="Get the Peak List" /> + <param name="peaklistBool" type="select" label="Get the Peak List"> + <option value="true">Yes</option> + <option value="false">No</option> + </param> <when value="true"> <expand macro="input_peaklist"/> </when> @@ -120,10 +125,10 @@ <xml name="output_peaklist" token_function=""> <data name="variableMetadata" format="tabular" label="${image.name[:-6]}.@FUNCTION@.variableMetadata.tsv" from_work_dir="variableMetadata.tsv" > - <filter>(peaklist['peaklistBool'])</filter> + <filter>peaklist['peaklistBool'] == 'true'</filter> </data> <data name="dataMatrix" format="tabular" label="${image.name[:-6]}.@FUNCTION@.dataMatrix.tsv" from_work_dir="dataMatrix.tsv" > - <filter>(peaklist['peaklistBool'])</filter> + <filter>peaklist['peaklistBool'] == 'true'</filter> </data> </xml> @@ -243,24 +248,24 @@ .. _xcms: https://bioconductor.org/packages/release/bioc/html/xcms.html .. _manual: http://www.bioconductor.org/packages/release/bioc/manuals/xcms/man/xcms.pdf .. _example: https://bioconductor.org/packages/release/bioc/vignettes/xcms/inst/doc/xcms.html -.. _News: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS +.. _news: https://bioconductor.org/packages/release/bioc/news/xcms/NEWS </token> <token name="@HELP_XCMS_NEWVERSION_3440@"> **Version 3.4.4.0 - 08/02/2019** -- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS News_) +- UPGRADE: upgrade the xcms version from 3.0.0 to 3.4.4 (see XCMS news_) </token> <token name="@HELP_XCMS_NEWVERSION_3610@"> **Version 3.6.1+galaxy* - 03/09/2019** -- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS News_) +- UPGRADE: upgrade the xcms version from 3.4.4 to 3.6.1 (see XCMS news_) </token> <token name="@HELP_XCMS_NEWVERSION_31200@"> **Version 3.12.0+galaxy* - 03/03/2020** -- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS News_) +- UPGRADE: upgrade the xcms version from 3.6.1 to 3.12.0 (see XCMS news_) </token> <xml name="citation">
--- a/repository_dependencies.xml Wed Apr 07 10:34:07 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,5 +0,0 @@ -<?xml version="1.0" ?> -<repositories> - <repository name="no_unzip_datatype" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" changeset_revision="7800ba9a4c1e"/> - <repository name="rdata_xcms_datatypes" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" changeset_revision="544f6d2329ac"/> -</repositories> \ No newline at end of file
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+ </binaryDataArray> + </binaryDataArrayList> + </spectrum> + </spectrumList> + </run> +</mzML> \ No newline at end of file
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-single.xset.merged.group.retcor.group.fillpeaks.summary.html Mon Sep 11 09:15:33 2023 +0000 @@ -0,0 +1,165 @@ +<!DOCTYPE html> +<HTML lang='en'> +<HEAD> +<meta http-equiv='Content-Type' content='text/html; charset=UTF-8' /> +<title>[W4M] XCMS analysis summary</title> +<style> +table, tr, td, th { border: 1px solid #000000; border-collapse:collapse; } +td, th { padding: 5px; padding-right: 12px; } +th { background: #898989; text-align:left;color: white;} +h2 { color: #FFA212; } +ul li { margin-bottom:10px; } +</style> +</HEAD> +<BODY> +<div><h1>___ XCMS analysis summary using Workflow4Metabolomics ___</h1> +By: planemo@galaxyproject.org - +Date: 230525-08:53:25 +</div> +<h2>Samples used:</h2> +<div><table> +<tr><th>sample</th><th>filename</th></tr> +<tr><td>ko15</td><td>ko15.CDF</td></tr><tr><td>ko16</td><td>ko16.CDF</td></tr><tr><td>wt15</td><td>wt15.CDF</td></tr><tr><td>wt16</td><td>wt16.CDF</td></tr> +</table> + +</div> +<h2>Function launched:</h2> +<div><table> +<tr><th>timestamp<sup>***</sup></th><th>function</th><th>argument</th><th>value</th></tr> +<tr><td>Mon May 11 09:37:30 2020</td><td>Peak detection</td><td colspan='2'><pre> +Object of class: CentWaveParam +Parameters: + ppm: 25 + peakwidth: 20, 50 + snthresh: 10 + prefilter: 3, 100 + mzCenterFun: wMean + integrate: 1 + mzdiff: -0.001 + fitgauss: FALSE + noise: 0 + verboseColumns: FALSE + roiList length: 0 + firstBaselineCheck TRUE + roiScales length: 0 +</pre></td></tr> +<tr><td>Mon May 11 09:37:49 2020</td><td>Peak grouping</td><td colspan='2'><pre> +Object of class: PeakDensityParam +Parameters: + sampleGroups: character of length 4 + bw: 5 + minFraction: 0.3 + minSamples: 1 + binSize: 0.01 + maxFeatures: 50 +</pre></td></tr> +<tr><td>Mon May 11 09:38:08 2020</td><td>Retention time correction</td><td colspan='2'><pre> +Object of class: PeakGroupsParam +Parameters: + minFraction: 0.85 + extraPeaks: 1 + smooth: loess + span: 0.2 + family: gaussian + subset: + number of peak groups: 53 +</pre></td></tr> +<tr><td>Mon May 11 09:38:09 2020</td><td>Peak grouping</td><td colspan='2'><pre> +Object of class: PeakDensityParam +Parameters: + sampleGroups: character of length 4 + bw: 20 + minFraction: 0.4 + minSamples: 1 + binSize: 0.25 + maxFeatures: 50 +</pre></td></tr> +<tr><td>Mon May 11 09:38:18 2020</td><td>Missing peak filling</td><td colspan='2'><pre> +Object of class: FillChromPeaksParam +Parameters: + expandMz: 0 + expandRt: 0 + ppm: 0 +</pre></td></tr> +</table> +<br/><sup>***</sup>timestamp format: DD MM dd hh:mm:ss YYYY or yymmdd-hh:mm:ss +</div> +<h2>Informations about the XCMSnExp object:</h2> +<div><pre> +MSn experiment data ("XCMSnExp") +Object size in memory: 1.55 Mb +- - - Spectra data - - - + MS level(s): 1 + Number of spectra: 5112 + MSn retention times: 41:38 - 75:7 minutes +- - - Processing information - - - +Data loaded [Mon May 11 09:37:30 2020] + MSnbase version: 2.10.1 +- - - Meta data - - - +phenoData + rowNames: 1 2 3 4 + varLabels: sample_name sample_group + varMetadata: labelDescription +Loaded from: + [1] ko15.CDF... [4] wt16.CDF + Use 'fileNames(.)' to see all files. +protocolData: none +featureData + featureNames: F1.S0001 F1.S0002 ... F4.S1278 (5112 total) + fvarLabels: fileIdx spIdx ... spectrum (31 total) + fvarMetadata: labelDescription +experimentData: use 'experimentData(object)' +- - - xcms preprocessing - - - +Chromatographic peak detection: + method: centWave + 15405 peaks identified in 4 samples. + On average 3851 chromatographic peaks per sample. +Alignment/retention time adjustment: + method: peak groups +Correspondence: + method: chromatographic peak density + 6349 features identified. + Median mz range of features: 0 + Median rt range of features: 0 + 6154 filled peaks (on average 1538.5 per sample). +</pre></div> +<h2>Informations about the xcmsSet object:</h2> +<div><pre> +An "xcmsSet" object with 4 samples + +Time range: 2509.2-4481.8 seconds (41.8-74.7 minutes) +Mass range: 200.1-600 m/z +Peaks: 15405 (about 3851 per sample) +Peak Groups: 6349 +Sample classes: KO, WT + +Feature detection: + o Peak picking performed on MS1. + o Scan range limited to 1 - 1278 +Profile settings: method = bin + step = 0.1 + +Memory usage: 3.98 MB +</pre></div> +<h2>Citations:</h2> +<div><ul> +<li>To cite the <b>XCMS</b> package in publications use: +<ul> +<li>Smith, C.A. and Want, E.J. and O'Maille, G. and Abagyan,R. and Siuzdak, G.XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching and identification, Analytical Chemistry, 78:779-787 (2006)</li> +<li>Ralf Tautenhahn, Christoph Boettcher, Steffen Neumann: Highly sensitive feature detection for high resolution LC/MS BMC Bioinformatics, 9:504 (2008)</li> +<li>H. Paul Benton, Elizabeth J. Want and Timothy M. D. Ebbels Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data Bioinformatics, 26:2488 (2010)</li> +</ul> +</li> +<li>To cite the <b>CAMERA</b> package in publications use: +<ul> +<li>Kuhl, C., Tautenhahn, R., Boettcher, C., Larson, T. R. and Neumann,S. CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets. Analytical Chemistry, 84:283-289 (2012)</li> +</ul> +</li> +<li>To cite the <b>Workflow4Metabolimics (W4M)</b> project in publications use: +<ul> +<li>Franck Giacomoni, Gildas Le Corguillé, Misharl Monsoor, Marion Landi, Pierre Pericard, Mélanie Pétéra, Christophe Duperier, Marie Tremblay-Franco, Jean-François Martin, Daniel Jacob, Sophie Goulitquer, Etienne A. Thévenot and Christophe Caron (2014). Workflow4Metabolomics: A collaborative research infrastructure for computational metabolomics. Bioinformatics doi:10.1093/bioinformatics/btu813</li> +</ul> +</li> +</ul></div> +</BODY> +</HTML>
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/noclass.merged.sampleMetadata.tsv Mon Sep 11 09:15:33 2023 +0000 @@ -0,0 +1,5 @@ +sample_name class +ko15 . +ko16 . +wt15 . +wt16 .
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/roiList.txt Mon Sep 11 09:15:33 2023 +0000 @@ -0,0 +1,2 @@ +scmin scmax mzmin mzmax length intensity +200 300 300 350 100 5000
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sampleMetadata.tab Mon Sep 11 09:15:33 2023 +0000 @@ -0,0 +1,6 @@ +wt16 WT +ko16 KO +wt15 WT +ko15 KO +ko10 KO +foobar01 FOOBAR
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sampleMetadata.tsv Mon Sep 11 09:15:33 2023 +0000 @@ -0,0 +1,5 @@ +sample_name class +ko15 KO +ko16 KO +wt15 WT +wt16 WT
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sampleMetadata_missing.tab Mon Sep 11 09:15:33 2023 +0000 @@ -0,0 +1,5 @@ +wt16 WT +wt15 WT +ko15 KO +ko10 KO +foobar01 FOOBAR
--- a/xcms_fillpeaks.r Wed Apr 07 10:34:07 2021 +0000 +++ b/xcms_fillpeaks.r Mon Sep 11 09:15:33 2023 +0000 @@ -11,19 +11,21 @@ #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("xcms", "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") @@ -81,7 +83,7 @@ xdata <- fillChromPeaks(xdata, param = fillChromPeaksParam) if (exists("intval")) { - getPeaklistW4M(xdata, intval, convertRTMinute, numDigitsMZ, numDigitsRT, naTOzero, "variableMetadata.tsv", "dataMatrix.tsv") + getPeaklistW4M(xdata, intval, convertRTMinute, numDigitsMZ, numDigitsRT, naTOzero, "variableMetadata.tsv", "dataMatrix.tsv") } cat("\n\n")