Mercurial > repos > workflow4metabolomics > camera_groupfwhm
changeset 0:6aea0427511e draft default tip
planemo upload commit 24d44ee26b7c23380c2b42fae2f7f6e58472100d
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CAMERA_groupFWHM.R Sun Nov 24 21:28:57 2024 +0000 @@ -0,0 +1,142 @@ +#!/usr/bin/env Rscript + +# ----- PACKAGE ----- +cat("\tSESSION INFO\n") + +# Import the different functions +source_local <- function(fname) { + argv <- commandArgs(trailingOnly = FALSE) + base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)) + source(paste(base_dir, fname, sep = "/")) +} +source_local("lib.r") + +pkgs <- c("CAMERA", "xcms", "multtest", "batch") +loadAndDisplayPackages(pkgs) +cat("\n\n") +# ----- ARGUMENTS ----- +cat("\tARGUMENTS INFO\n") + +args <- parseCommandArgs(evaluate = FALSE) # interpretation of arguments given in command line as an R list of objects +write.table(as.matrix(args), col.names = FALSE, quote = FALSE, sep = "\t") + +cat("\n\n") + +print("Arguments retrieved from the command line:") +print(args) + +# Function to convert "NA" strings to actual NA values and string lists to numeric lists +convertStringToNumeric <- function(x) { + # Force conversion to character + x <- as.character(x) + + if (x == "NA") { + return(NA) + } else if (grepl("^[0-9]+$", x)) { + # If the string represents a single numeric value + return(as.numeric(x)) + } else { + # Convert string representation of a list to a numeric vector + # Use a regular expression to split by common separators + return(as.numeric(unlist(strsplit(x, "[,;\\s]+")))) + } +} + +# Convert only the 'sample' element in args +args$sample <- convertStringToNumeric(args$sample) + +print("Argument types:") +print(sapply(args, class)) + +# Check if the image file exists +if (!file.exists(args$image)) { + stop("The RData file does not exist: ", args$image) +} + +# ----- PROCESSING INFILE ----- + +# Load the RData file (it should contain the xset object, typically an xcmsSet or XCMSnExp) +load(args$image) +args$image <- NULL + +# Save arguments to generate a report +if (!exists("listOFlistArguments")) listOFlistArguments <- list() +listOFlistArguments[[format(Sys.time(), "%y%m%d-%H:%M:%S_groupFWHM")]] <- args + +# We unzip automatically the chromatograms from the zip files. +if (!exists("zipfile")) zipfile <- NULL +if (!exists("singlefile")) singlefile <- NULL +rawFilePath <- getRawfilePathFromArguments(singlefile, zipfile, args) +zipfile <- rawFilePath$zipfile +singlefile <- rawFilePath$singlefile +args <- rawFilePath$args + +print(paste("singlefile :", singlefile)) +if (!is.null(singlefile)) { + directory <- retrieveRawfileInTheWorkingDir(singlefile, zipfile) +} + +# If the xdata object exists, convert it to xcmsSet +if (exists("xdata")) { + phenoData <- xdata@phenoData + xset <- getxcmsSetObject(xdata) +} + +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.*") + +# Verification of a group step before doing the fillpeaks job. +if (dim(xdata@phenoData@data)[1] > 1) { + if (!hasFeatures(xdata)) stop("You must always do a group step after a retcor. Otherwise it won't work for the groupFWHM step") +} else { + print("Only one file in the phenoData keep xset as is") +} + +# Convert the xset object to xsAnnotate using CAMERA +cat("Converting xset object to xsAnnotate...\n") +xsa <- xsAnnotate(xset, sample = args$sample, nSlaves = as.numeric(args$nSlaves), polarity = args$polarity) + +print(paste0("All samples in xset object: ", paste(seq_along(xset@filepaths), collapse = ", "))) +print(paste0("Selected samples: ", paste(xsa@sample, collapse = ", "))) +print(paste0("Run in parallel mode (0 = disabled): ", paste(xsa@runParallel))) +print(paste0("Polarity: ", xsa@polarity)) + +# Apply the groupFWHM function with the parameters +cat("Applying groupFWHM...\n") +xa <- groupFWHM(xsa, sigma = as.numeric(args$sigma), perfwhm = as.numeric(args$perfwhm), intval = args$intval) + +# Extract the list of annotated peaks +peakList <- getPeaklist(xa, intval = args$intval) + +if (length(phenoData@data$sample_name) == 1) { + peakList$name <- make.unique(paste0("M", round(peakList[, "mz"], 0), "T", round(peakList[, "rt"], 0)), "_") + variableMetadata <- peakList[, c("name", setdiff(names(peakList), "name"))] + variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = args$numDigitsRT, numDigitsMZ = args$numDigitsMZ) +} else { + names_default <- groupnames(xa@xcmsSet, mzdec = 0, rtdec = 0) # Names without decimals + names_custom <- groupnames(xa@xcmsSet, mzdec = args$numDigitsMZ, rtdec = args$numDigitsRT) # Names with "x" decimals + + variableMetadata <- data.frame( + name = names_default, + name_custom = names_custom, + stringsAsFactors = FALSE + ) + variableMetadata <- cbind(variableMetadata, peakList[, !(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))]) +} + +if (!exists("RTinMinute")) RTinMinute <- FALSE + +if (args$convertRTMinute && RTinMinute == FALSE) { + RTinMinute <- TRUE + variableMetadata <- RTSecondToMinute(variableMetadata = variableMetadata, convertRTMinute = args$convertRTMinute) +} + +# Save the peak list to a TSV file +output_file_tsv <- "variableMetadata.tsv" +write.table(variableMetadata, file = output_file_tsv, sep = "\t", row.names = FALSE, quote = FALSE) + +# Save the xsAnnotate object +output_file_RData <- "camera_fwhm.RData" +objects2save <- c("xa", "variableMetadata", "listOFlistArguments", "zipfile", "singlefile", "RTinMinute", "phenoData") +save(list = objects2save[objects2save %in% ls()], file = output_file_RData) + +cat("Output files generated:", output_file_tsv, "and", output_file_RData, "\n")
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/groupFWHM.xml Sun Nov 24 21:28:57 2024 +0000 @@ -0,0 +1,152 @@ +<tool id="CAMERA_groupFWHM" name="CAMERA.groupFWHM" version="0.1.0+camera@TOOL_VERSION@-galaxy@VERSION_SUFFIX@" profile="23.0"> + + <description>Group peaks into pseudospectra-groups</description> + + <macros> + <import>macros.xml</import> + </macros> + + <expand macro="requirements"/> + + <required_files> + <include type="literal" path="CAMERA_groupFWHM.R"/> + <include type="literal" path="lib.r"/> + </required_files> + + <command detect_errors="exit_code"><![CDATA[ + @COMMAND_RSCRIPT@CAMERA_groupFWHM.R + image '$image' + sigma $sigma + perfwhm $perfwhm + intval $intval + polarity $polarity + convertRTMinute $convertRTMinute + numDigitsMZ $numDigitsMZ + numDigitsRT $numDigitsRT + + #if $advenced.advenced_select == "FALSE": + sample NA + nSlaves 1 + #else + sample $sample + nSlaves 1 + #end if + + @COMMAND_FILE_LOAD@ + ]]> + </command> + + <inputs> + <param name="image" type="data" label="RData file" format="rdata" help="output file from another function xcms (fillPeaks)" /> + <param name="sigma" type="integer" value="6" label="the multiplier of the standard deviation"/> + <param name="perfwhm" type="float" value="0.6" max="1" min="0" label="percentage of the width of the FWHM"/> + <param name="intval" type="select" label="intensity values for ordering. Allowed values are into, maxo, intb"> + <option value="into" selected="true">into</option> + <option value="maxo">maxo</option> + <option value="intb">intb</option> + </param> + <param name="polarity" type="select" label="polarity"> + <option value="positive" selected="true">Positive</option> + <option value="negative">Negative</option> + </param> + <conditional name="advenced"> + <param name="advenced_select" type="select" label="Advanced parameters"> + <option value="TRUE">TRUE</option> + <option value="FALSE" selected="true">FALSE</option> + </param> + <when value="FALSE"> + <!--<param name="sample" type="text" value="NA" label="use all the samples (automatic selection)" optional="true" />--> + <!--<param name="nSlaves" type="integer" value="1" label="For parallel mode set nSlaves higher than 1" optional="true" />--> + </when> + <when value="TRUE"> + <param name="sample" type="text" value="NA" label="use all the samples (automatic selection)" optional="true" /> + <!-- issue with findAdducts Use of 'xcmsClusterApply' is deprecated! Use 'BPPARAM' arguments instead. Need update of the package --> + <!-- <param name="nSlaves" type="integer" value="1" max="3" min="1" label="for parallel mode set nSlaves higher than 1" optional="true" /> --> + </when> + </conditional> + <param name="convertRTMinute" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="Convert seconds to minutes when exporting tsv" /> + <param name="numDigitsMZ" type="integer" value="4" max="4" min="0" label="Number of digits for MZ values (namecustom)" /> + <param name="numDigitsRT" type="integer" value="4" max="4" min="0" label="Number of digits for RT values (namecustom)" /> + <expand macro="input_file_load"/> + </inputs> + + <outputs> + <data name="variableMetadata" format="tabular" label="${image.name[:-6]}.fwhm.variableMetadata.tsv" from_work_dir="variableMetadata.tsv" /> + <data name="camera_fwhm_rdata" format="rdata" label="${image.name[:-6]}.fwhm.RData" from_work_dir="camera_fwhm.RData"/> + </outputs> + + <tests> + <test expect_num_outputs="2"> + <param name="image" value="xset.merged.group.retcor.group.fillPeaks.RData" /> + <!--<param name="sigma" value="6" /> + <param name="perfwhm" value="0.6" /> + <param name="intval" value="into" />--> + <expand macro="test_file_load_faahKO_15"/> + <output name="variableMetadata" file="xset.merged.group.retcor.group.fillPeaks.fwhm.variableMetadata.tsv" /> + <output name="camera_fwhm_rdata" value="xset.merged.group.retcor.group.fillPeaks.fwhm.RData" compare="sim_size" delta="5000" /> + </test> + </tests> + <help><![CDATA[ + +================ +CAMERA.groupFWHM +================ + +----------- +Description +----------- + +.. _link: https://bioconductor.org/packages/release/bioc/manuals/CAMERA/man/CAMERA.pdf + +Group peaks of a xsAnnotate object according to their retention time into pseudospectra-groups. +Uses the peak FWHMs as grouping borders. Returns xsAnnotate object with pseudospectra informations. + +--------------------------------------------------- + +--------- +Arguments +--------- + ++--------------+-------------------------------------------------------------------+ +|Variables |Descriptions | ++==============+===================================================================+ +|object |the xsAnnotate object | ++--------------+-------------------------------------------------------------------+ +|sigma |the multiplier of the standard deviation | ++--------------+-------------------------------------------------------------------+ +|perfwhm |percentage of the width of the FWHM | ++--------------+-------------------------------------------------------------------+ +|intval |intensity values for ordering. Allowed values are into, maxo, intb | ++--------------+-------------------------------------------------------------------+ + +--------------------------------------------------- + +------- +Details +------- + +Every peak that shares a retention time with a selected peak will be part of the group. Same timepoint is defined about the Rt_med +/- FWHM * perfwhm. For a single sample xcmsSet, the selection of peaks starts at the most abundant and goes down to the least abundant. With a multiple sample set, the automatic selection uses the most abundant peak as an representative for every feature group, according to the xcms grouping. The FWHM (full width at half maximum) of a peak is estimated as FWHM = SD * 2.35. For the calculation of the SD, the peak is assumed as normal distributed. + +--------------------------------------------------- + +------------------------------------------ +General schema of the metabolomic workflow +------------------------------------------ + +.. image:: groupFWHM.png + +--------------------------------------------------- + +-------------- +Changelog/News +-------------- + +.. _News: https://bioconductor.org/packages/release/bioc/news/CAMERA/NEWS + +@HELP_CAMERA_SUITE@ + +]]> </help> + + <expand macro="citation"/> + <expand macro="creator"/> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lib.r Sun Nov 24 21:28:57 2024 +0000 @@ -0,0 +1,391 @@ +# lib.r + +# @author G. Le Corguille +# solve an issue with batch if arguments are logical TRUE/FALSE +parseCommandArgs <- function(...) { + args <- batch::parseCommandArgs(...) + for (key in names(args)) { + if (args[key] %in% c("TRUE", "FALSE")) { + args[key] <- as.logical(args[key]) + } + } + return(args) +} + +# @author G. Le Corguille +# This function will +# - load the packages +# - display the sessionInfo +loadAndDisplayPackages <- function(pkgs) { + for (pkg in pkgs) suppressPackageStartupMessages(stopifnot(library(pkg, quietly = TRUE, logical.return = TRUE, character.only = TRUE))) + + sessioninfo <- sessionInfo() + cat(sessioninfo$R.version$version.string, "\n") + cat("Main packages:\n") + for (pkg in names(sessioninfo$otherPkgs)) { + cat(paste(pkg, packageVersion(pkg)), "\t") + } + cat("\n") + cat("Other loaded packages:\n") + for (pkg in names(sessioninfo$loadedOnly)) { + cat(paste(pkg, packageVersion(pkg)), "\t") + } + cat("\n") +} + +# This function retrieve a xset like object +# @author Gildas Le Corguille lecorguille@sb-roscoff.fr +getxcmsSetObject <- function(xobject) { + # XCMS 1.x + if (class(xobject) == "xcmsSet") { + return(xobject) + } + # XCMS 3.x + if (class(xobject) == "XCMSnExp") { + # Get the legacy xcmsSet object + suppressWarnings(xset <- as(xobject, "xcmsSet")) + if (is.null(xset@phenoData$sample_group)) { + sampclass(xset) <- "." + } else { + sampclass(xset) <- xset@phenoData$sample_group + } + if (!is.null(xset@phenoData$sample_name)) { + rownames(xset@phenoData) <- xset@phenoData$sample_name + } + return(xset) + } +} + +# @author G. Le Corguille +# The function create a pdf from the different png generated by diffreport +diffreport_png2pdf <- function(filebase) { + dir.create("pdf") + + pdfEicOutput <- paste0("pdf/", filebase, "-eic_pdf.pdf") + pdfBoxOutput <- paste0("pdf/", filebase, "-box_pdf.pdf") + + system(paste0("gm convert ", filebase, "_eic/*.png ", pdfEicOutput)) + system(paste0("gm convert ", filebase, "_box/*.png ", pdfBoxOutput)) +} + +# @author G. Le Corguille +# The function create a zip archive from the different png generated by diffreport +diffreport_png2zip <- function() { + zip("eic.zip", dir(pattern = "_eic"), zip = Sys.which("zip")) + zip("box.zip", dir(pattern = "_box"), zip = Sys.which("zip")) +} + +# The function create a zip archive from the different tabular generated by diffreport +diffreport_tabular2zip <- function() { + zip("tabular.zip", dir(pattern = "tabular/*"), zip = Sys.which("zip")) +} + +# @author G. Le Corguille +# This function convert if it is required the Retention Time in minutes +RTSecondToMinute <- function(variableMetadata, convertRTMinute) { + if (convertRTMinute) { + # converting the retention times (seconds) into minutes + print("converting the retention times into minutes in the variableMetadata") + variableMetadata[, "rt"] <- variableMetadata[, "rt"] / 60 + variableMetadata[, "rtmin"] <- variableMetadata[, "rtmin"] / 60 + variableMetadata[, "rtmax"] <- variableMetadata[, "rtmax"] / 60 + } + return(variableMetadata) +} + +# @author G. Le Corguille +# This function format ions identifiers +formatIonIdentifiers <- function(variableMetadata, numDigitsRT = 0, numDigitsMZ = 0) { + splitDeco <- strsplit(as.character(variableMetadata$name), "_") + idsDeco <- sapply(splitDeco, function(x) { + deco <- unlist(x)[2] + if (is.na(deco)) { + return("") + } else { + return(paste0("_", deco)) + } + }) + namecustom <- make.unique(paste0("M", round(variableMetadata[, "mz"], numDigitsMZ), "T", round(variableMetadata[, "rt"], numDigitsRT), idsDeco)) + variableMetadata <- cbind(name = variableMetadata$name, namecustom = namecustom, variableMetadata[, !(colnames(variableMetadata) %in% c("name"))]) + return(variableMetadata) +} + +# The function annotateDiffreport without the corr function which bugs +annotatediff <- function(xset = xset, args = args, variableMetadataOutput = "variableMetadata.tsv") { + # Resolve the bug with x11, with the function png + options(bitmapType = "cairo") + + # Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. + res <- try(is.null(xset@filled)) + + # ------ annot ------- + args$calcCiS <- as.logical(args$calcCiS) + args$calcIso <- as.logical(args$calcIso) + args$calcCaS <- as.logical(args$calcCaS) + + # common parameters + args4annotate <- list( + object = xset, + nSlaves = args$nSlaves, sigma = args$sigma, perfwhm = args$perfwhm, + maxcharge = args$maxcharge, maxiso = args$maxiso, minfrac = args$minfrac, + ppm = args$ppm, mzabs = args$mzabs, quick = args$quick, + polarity = args$polarity, max_peaks = args$max_peaks, intval = args$intval + ) + + if (args$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$rules, h = TRUE, sep = ",") + if (ncol(rulset) < 4) { + error_message <- "Your ruleset file seems not well formatted. The column separators accepted are ; , and tabulation" + print(error_message) + stop(error_message) + } + + args4annotate <- append( + args4annotate, + list(rules = rulset) + ) + } + } + + + # launch annotate + xa <- do.call("annotate", args4annotate) + peakList <- getPeaklist(xa, intval = args$intval) + peakList <- cbind(groupnames(xa@xcmsSet), peakList) + colnames(peakList)[1] <- c("name") + + # --- Multi condition : diffreport --- + diffrepOri <- NULL + if (!is.null(args$runDiffreport) && nlevels(sampclass(xset)) >= 2) { + # Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. + res <- try(is.null(xset@filled)) + classes <- levels(sampclass(xset)) + for (i in seq_len(length(classes) - 1)) { + for (n in seq_len(length(classes))) { + if (i + n <= length(classes)) { + filebase <- paste(classes[i], class2 = classes[i + n], sep = "-vs-") + + diffrep <- diffreport( + object = xset, class1 = classes[i], class2 = classes[i + n], + filebase = filebase, eicmax = args$eicmax, eicwidth = args$eicwidth, + sortpval = TRUE, value = args$value, h = args$h, w = args$w, mzdec = args$mzdec, missing = 0 + ) + + diffrepOri <- diffrep + + # renamming of the column rtmed to rt to fit with camera peaklist function output + colnames(diffrep)[colnames(diffrep) == "rtmed"] <- "rt" + colnames(diffrep)[colnames(diffrep) == "mzmed"] <- "mz" + + # combines results and reorder columns + diffrep <- merge(peakList, diffrep[, c("name", "fold", "tstat", "pvalue")], by.x = "name", by.y = "name", sort = FALSE) + diffrep <- cbind(diffrep[, !(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))], diffrep[, (colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))]) + + diffrep <- RTSecondToMinute(diffrep, args$convertRTMinute) + diffrep <- formatIonIdentifiers(diffrep, numDigitsRT = args$numDigitsRT, numDigitsMZ = args$numDigitsMZ) + + if (args$sortpval) { + diffrep <- diffrep[order(diffrep$pvalue), ] + } + + dir.create("tabular", showWarnings = FALSE) + write.table(diffrep, sep = "\t", quote = FALSE, row.names = FALSE, file = paste("tabular/", filebase, "_tsv.tabular", sep = "")) + + if (args$eicmax != 0) { + if (args$png2 == "pdf") { + diffreport_png2pdf(filebase) + } + if (args$png2 == "zip") { + diffreport_png2zip() + } + } + } + } + } + if (args$tabular2 == "zip") { + diffreport_tabular2zip() + } + } + + # --- variableMetadata --- + variableMetadata <- peakList[, !(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] + variableMetadata <- RTSecondToMinute(variableMetadata, args$convertRTMinute) + variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = args$numDigitsRT, numDigitsMZ = args$numDigitsMZ) + # if we have 2 conditions, we keep stat of diffrep + if (!is.null(args$runDiffreport) && nlevels(sampclass(xset)) == 2) { + variableMetadata <- merge(variableMetadata, diffrep[, c("name", "fold", "tstat", "pvalue")], by.x = "name", by.y = "name", sort = FALSE) + if (exists("args[[\"sortpval\"]]")) { + variableMetadata <- variableMetadata[order(variableMetadata$pvalue), ] + } + } + + variableMetadataOri <- variableMetadata + write.table(variableMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = variableMetadataOutput) + + return(list("xa" = xa, "diffrep" = diffrepOri, "variableMetadata" = variableMetadataOri)) +} + + +combinexsAnnos_function <- function( + xaP, xaN, diffrepP = NULL, diffrepN = NULL, + pos = TRUE, tol = 2, ruleset = NULL, keep_meta = TRUE, convertRTMinute = 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") + + cat("\tObject xset from negative mode\n") + print(xaN) + cat("\n") + + cat("\n") + cat("\tCombining...\n") + # Convert the string to numeric for creating matrix + row <- as.numeric(strsplit(ruleset, ",")[[1]][1]) + column <- as.numeric(strsplit(ruleset, ",")[[1]][2]) + ruleset <- cbind(row, column) + # Test if the file comes from an older version tool + if ((!is.null(xaP)) && (!is.null(xaN))) { + # Launch the combinexsannos function from CAMERA + cAnnot <- combinexsAnnos(xaP, xaN, pos = pos, tol = tol, ruleset = ruleset) + } else { + stop("You must relauch the CAMERA.annotate step with the lastest version.") + } + + if (pos) { + xa <- xaP + mode <- "neg. Mode" + } else { + xa <- xaN + mode <- "pos. Mode" + } + + peakList <- getPeaklist(xa) + peakList <- cbind(groupnames(xa@xcmsSet), peakList) + colnames(peakList)[1] <- c("name") + variableMetadata <- cbind(peakList, cAnnot[, c("isotopes", "adduct", "pcgroup", mode)]) + variableMetadata <- variableMetadata[, !(colnames(variableMetadata) %in% c(sampnames(xa@xcmsSet)))] + + # Test if there are more than two classes (conditions) + if (nlevels(sampclass(xaP@xcmsSet)) == 2 && (!is.null(diffrepN)) && (!is.null(diffrepP))) { + diffrepP <- diffrepP[, c("name", "fold", "tstat", "pvalue")] + colnames(diffrepP) <- paste("P.", colnames(diffrepP), sep = "") + diffrepN <- diffrepN[, c("name", "fold", "tstat", "pvalue")] + colnames(diffrepN) <- paste("N.", colnames(diffrepN), sep = "") + + variableMetadata <- merge(variableMetadata, diffrepP, by.x = "name", by.y = "P.name") + variableMetadata <- merge(variableMetadata, diffrepN, by.x = "name", by.y = "N.name") + } + + rownames(variableMetadata) <- NULL + # TODO: checker colnames(variableMetadata)[1:2] = c("name", "mz/rt"); + + variableMetadata <- RTSecondToMinute(variableMetadata, convertRTMinute) + variableMetadata <- formatIonIdentifiers(variableMetadata, numDigitsRT = numDigitsRT, numDigitsMZ = numDigitsMZ) + + # If the user want to keep only the metabolites which match a difference + if (keep_meta) { + variableMetadata <- variableMetadata[variableMetadata[, c(mode)] != "", ] + } + + # Write the output into a tsv file + write.table(variableMetadata, sep = "\t", quote = FALSE, row.names = FALSE, file = variableMetadataOutput) + return(variableMetadata) +} + +# This function get the raw file path from the arguments +getRawfilePathFromArguments <- function(singlefile, zipfile, args) { + if (!is.null(args$zipfile)) zipfile <- args$zipfile + if (!is.null(args$zipfilePositive)) zipfile <- args$zipfilePositive + if (!is.null(args$zipfileNegative)) zipfile <- args$zipfileNegative + + if (!is.null(args$singlefile_galaxyPath)) { + singlefile_galaxyPaths <- args$singlefile_galaxyPath + singlefile_sampleNames <- args$singlefile_sampleName + } + if (!is.null(args$singlefile_galaxyPathPositive)) { + singlefile_galaxyPaths <- args$singlefile_galaxyPathPositive + singlefile_sampleNames <- args$singlefile_sampleNamePositive + } + if (!is.null(args$singlefile_galaxyPathNegative)) { + singlefile_galaxyPaths <- args$singlefile_galaxyPathNegative + singlefile_sampleNames <- args$singlefile_sampleNameNegative + } + if (exists("singlefile_galaxyPaths")) { + singlefile_galaxyPaths <- unlist(strsplit(singlefile_galaxyPaths, ",")) + singlefile_sampleNames <- unlist(strsplit(singlefile_sampleNames, ",")) + + singlefile <- NULL + for (singlefile_galaxyPath_i in seq_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)) +} + + +# This function retrieve the raw file in the working directory +# - if zipfile: unzip the file with its directory tree +# - if singlefiles: set symlink with the good filename +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) + } + + file.symlink(singlefile_galaxyPath, singlefile_sampleName) + } + directory <- "." + } + if (!is.null(zipfile) && (zipfile != "")) { + if (!file.exists(zipfile)) { + error_message <- paste("Cannot access the Zip file:", zipfile, ". Please, contact your administrator ... if you have one!") + print(error_message) + stop(error_message) + } + + # unzip + suppressWarnings(unzip(zipfile, unzip = "unzip")) + + # 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) +}
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Sun Nov 24 21:28:57 2024 +0000 @@ -0,0 +1,217 @@ +<?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> + <requirement type="package" version="1.2.6">bioconductor-genomeinfodbdata</requirement> + <requirement type="package" version="@TOOL_VERSION@">bioconductor-camera</requirement> + <requirement type="package" version="2.48.0">bioconductor-multtest</requirement> + <requirement type="package" version="1.1_5">r-batch</requirement> + <requirement type="package" version="1.3.26">graphicsmagick</requirement> + <requirement type="package" version="3.0">zip</requirement> + </requirements> + </xml> + <xml name="stdio"> + <stdio> + <exit_code range="1" level="fatal" /> + </stdio> + </xml> + + <token name="@COMMAND_RSCRIPT@">LC_ALL=C Rscript $__tool_directory__/</token> + + <!-- raw file load for planemo test --> + <token name="@COMMAND_FILE_LOAD@"> + #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.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' + #end if + #end if + </token> + + <xml name="input_file_load"> + <section name="file_load_section" title="Resubmit your raw dataset or your zip file"> + <conditional name="file_load_conditional"> + <param name="file_load_select" type="select" label="Resubmit your dataset or your zip file" help="Use only if you get a message which say that your original dataset or zip file have been deleted on the server."> + <option value="no">no need</option> + <option value="yes">yes</option> + </param> + <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." /> + </when> + </conditional> + </section> + </xml> + + <xml name="test_file_load_zip"> + <section name="file_load_section"> + <conditional name="file_load_conditional"> + <param name="file_load_select" value="yes" /> + <param name="input" value="faahKO_reduce.zip" ftype="zip" /> + </conditional> + </section> + </xml> + + <xml name="test_file_load_single"> + <section name="file_load_section"> + <conditional name="file_load_conditional"> + <param name="file_load_select" value="yes" /> + <param name="input" value="wt15.CDF,ko16.CDF,ko15.CDF,wt16.CDF" ftype="netcdf" /> + </conditional> + </section> + </xml> + + <xml name="test_file_load_faahKO_15"> + <section name="file_load_section"> + <conditional name="file_load_conditional"> + <param name="file_load_select" value="yes" /> + <param name="input" value="wt15.CDF,ko15.CDF" ftype="netcdf" /> + </conditional> + </section> + </xml> + + <!-- peaklist export option management --> + <token name="@COMMAND_PEAKLIST@"> + convertRTMinute $export.convertRTMinute + numDigitsMZ $export.numDigitsMZ + numDigitsRT $export.numDigitsRT + intval $export.intval + </token> + + <xml name="input_peaklist"> + <section name="export" title="Export options"> + <param name="convertRTMinute" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="Convert retention time (seconds) into minutes" help="Convert the columns rtmed, rtmin and rtmax into minutes"/> + <param name="numDigitsMZ" type="integer" value="4" label="Number of decimal places for mass values reported in ions' identifiers." help="A minimum of 4 decimal places is recommended. Useful to avoid duplicates within identifiers" /> + <param name="numDigitsRT" type="integer" value="0" label="Number of decimal places for retention time values reported in ions' identifiers." help="Useful to avoid duplicates within identifiers" /> + <param name="intval" type="select" label="General used intensity value" help="[intval] See the help section below"> + <option value="into" selected="true">into</option> + <option value="maxo">maxo</option> + <option value="intb">intb</option> + </param> + </section> + </xml> + + <xml name="test_peaklist"> + <section name="export"> + <param name="convertRTMinute" value="True"/> + <param name="numDigitsMZ" value="4" /> + <param name="numDigitsRT" value="1" /> + <param name="intval" value="into"/> + </section> + </xml> + + <!-- annotate_diffreport <test> commun part --> + <xml name="test_annotate_diffreport"> + <section name="groupfwhm"> + <param name="sigma" value="6"/> + <param name="perfwhm" value="0.6"/> + </section> + <section name="findisotopes"> + <param name="maxcharge" value="3"/> + <param name="maxiso" value="4"/> + <param name="minfrac" value="0.5"/> + </section> + <section name="findgeneral"> + <param name="ppm" value="5"/> + <param name="mzabs" value="0.015"/> + <param name="max_peaks" value="100"/> + </section> + <section name="diffreport"> + <conditional name="options"> + <param name="option" value="show"/> + <param name="eicmax" value="200"/> + <param name="eicwidth" value="200"/> + <param name="value" value="into"/> + <param name="h" value="480"/> + <param name="w" value="640"/> + <param name="mzdec" value="2"/> + <param name="sortpval" value="False"/> + <param name="tabular2" value="zip"/> + <param name="png2" value="zip"/> + </conditional> + </section> + <expand macro="test_peaklist"/> + </xml> + + <xml name="test_annotate_quick_false"> + <param name="quick" value="FALSE"/> + <section name="groupcorr"> + <param name="cor_eic_th" value="0.75"/> + <param name="graphMethod" value="hcs"/> + <param name="pval" value="0.05"/> + <param name="calcCiS" value="True"/> + <param name="calcIso" value="False"/> + <param name="calcCaS" value="False"/> + </section> + </xml> + + <xml name="test_annotate_quick_true"> + <conditional name="quick_block"> + <param name="quick" value="TRUE"/> + </conditional> + </xml> + + <token name="@HELP_AUTHORS@"> +.. class:: infomark + +**Authors** Colin A. Smith csmith@scripps.edu, Ralf Tautenhahn rtautenh@gmail.com, Steffen Neumann sneumann@ipb-halle.de, Paul Benton hpaul.benton08@imperial.ac.uk and Christopher Conley cjconley@ucdavis.edu + +.. class:: infomark + +**Galaxy integration** ABiMS TEAM - UPMC/CNRS - Station biologique de Roscoff and Yann Guitton yann.guitton@oniris-nantes.fr - part of Workflow4Metabolomics.org [W4M] + + | Contact support@workflow4metabolomics.org for any questions or concerns about the Galaxy implementation of this tool. + +--------------------------------------------------- + + </token> + + <token name="@HELP_CAMERA_SUITE@"> +**Version 0.1.0+camera1.48.0 - 06/11/2024** + +- Initial release with core functionalities for peak annotation, grouping, and visualization using CAMERA (see CAMERA News_). + </token> + + <token name="@HELP_CAMERA_NEWVERSION_1480@"> +**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_) + </token> + + <token name="@HELP_CAMERA_NEWVERSION_1460@"> +**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_) + </token> + + <token name="@HELP_CAMERA_NEWVERSION_1420@"> +**Version 2.2.6+camera1.42.0 - 13/02/2020** + +- UPGRADE: upgrade the CAMERA version from 1.38.0 to 1.42.0 (see CAMERA News_) + </token> + + <xml name="citation"> + <citations> + <citation type="doi">10.1021/ac202450g</citation> + <citation type="doi">10.1093/bioinformatics/btu813</citation> + </citations> + </xml> + + <xml name="creator"> + <creator> + <organization name="MELISA" url="https://www.laberca.org/plateforme-melisa/presentation"></organization> + <organization name="Workflow4metabolomics" url="https://workflow4metabolomics.org/"></organization> + + <person givenName="Yann" familyName="Guitton" url="https://github.com/yguitton"></person> + <person givenName="Damien" familyName="Rat" url="https://github.com/DamienCode404"></person> + <person givenName="Julien" familyName="Saint-Vanne" url="https://github.com/jsaintvanne"></person> + </creator> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CASMI_extended_NEG_rules.csv Sun Nov 24 21:28:57 2024 +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 Sun Nov 24 21:28:57 2024 +0000 @@ -0,0 +1,312 @@ +"name","nmol","charge","massdiff","oidscore","quasi","ips" +"[M+H]+",1,1,1.007276,1,1,1 +"[M+2H]2+",1,2,2.014552,2,0,1 +"[M+3H]3+",1,3,3.021828,3,0,1 +"[M+H+Na]2+",1,2,23.996494,4,0,0.5 +"[M+H+K]2+",1,2,39.970434,6,0,0.5 +"[M+Na]+",1,1,22.989218,7,1,1 +"[M+2Na]2+",1,2,45.978436,8,0,0.75 +"[M+K]+",1,1,38.963158,9,1,1 +"[M+Na+K]2+",1,2,61.952376,10,0,0.75 +"[M+2Na+K]3+",1,3,84.941594,11,0,0.75 +"[M+2K]2+",1,2,77.926316,12,0,0.75 +"[M+Na+2K]3+",1,3,100.915534,13,0,0.75 +"[M+2Na-H]+",1,1,44.97116,15,0,0.25 +"[M+3Na-H]2+",1,2,67.960378,16,0,0.25 +"[M+Na+K-H]+",1,1,60.9451,17,0,0.25 +"[M+2Na+K-H]2+",1,2,83.934318,18,0,0.25 +"[M+3Na+K-H]3+",1,3,106.923536,19,0,0.25 +"[M+Na+2K-H]2+",1,2,99.908258,20,0,0.25 +"[M+2Na+2K-H]3+",1,3,122.897476,21,0,0.25 +"[M+2K-H]+",1,1,76.91904,23,0,0.25 +"[M+3K-H]2+",1,2,115.882198,24,0,0.25 +"[M+Na+3K-H]3+",1,3,138.871416,25,0,0.25 +"[2M+H]+",2,1,1.007276,1,0,0.5 +"[2M+2H]2+",2,2,2.014552,2,0,0.5 +"[2M+3H]3+",2,3,3.021828,3,0,0.5 +"[2M+H+Na]2+",2,2,23.996494,4,0,0.5 +"[2M+H+K]2+",2,2,39.970434,6,0,0.5 +"[2M+Na]+",2,1,22.989218,7,0,0.5 +"[2M+2Na]2+",2,2,45.978436,8,0,0.5 +"[2M+K]+",2,1,38.963158,9,0,0.5 +"[2M+Na+K]2+",2,2,61.952376,10,0,0.5 +"[2M+2Na+K]3+",2,3,84.941594,11,0,0.5 +"[2M+2K]2+",2,2,77.926316,12,0,0.5 +"[2M+Na+2K]3+",2,3,100.915534,13,0,0.5 +"[2M+2Na-H]+",2,1,44.97116,15,0,0.25 +"[2M+3Na-H]2+",2,2,67.960378,16,0,0.25 +"[2M+Na+K-H]+",2,1,60.9451,17,0,0.25 +"[2M+2Na+K-H]2+",2,2,83.934318,18,0,0.25 +"[2M+3Na+K-H]3+",2,3,106.923536,19,0,0.25 +"[2M+Na+2K-H]2+",2,2,99.908258,20,0,0.25 +"[2M+2Na+2K-H]3+",2,3,122.897476,21,0,0.25 +"[2M+2K-H]+",2,1,76.91904,23,0,0.25 +"[2M+3K-H]2+",2,2,115.882198,24,0,0.25 +"[2M+Na+3K-H]3+",2,3,138.871416,25,0,0.25 +"[3M+H]+",3,1,1.007276,1,0,0.5 +"[3M+2H]2+",3,2,2.014552,2,0,0.5 +"[3M+3H]3+",3,3,3.021828,3,0,0.5 +"[3M+H+Na]2+",3,2,23.996494,4,0,0.5 +"[3M+H+K]2+",3,2,39.970434,6,0,0.5 +"[3M+Na]+",3,1,22.989218,7,0,0.5 +"[3M+2Na]2+",3,2,45.978436,8,0,0.5 +"[3M+K]+",3,1,38.963158,9,0,0.5 +"[3M+Na+K]2+",3,2,61.952376,10,0,0.5 +"[3M+2Na+K]3+",3,3,84.941594,11,0,0.5 +"[3M+2K]2+",3,2,77.926316,12,0,0.5 +"[3M+Na+2K]3+",3,3,100.915534,13,0,0.5 +"[3M+2Na-H]+",3,1,44.97116,15,0,0.25 +"[3M+3Na-H]2+",3,2,67.960378,16,0,0.25 +"[3M+Na+K-H]+",3,1,60.9451,17,0,0.25 +"[3M+2Na+K-H]2+",3,2,83.934318,18,0,0.25 +"[3M+3Na+K-H]3+",3,3,106.923536,19,0,0.25 +"[3M+Na+2K-H]2+",3,2,99.908258,20,0,0.25 +"[3M+2Na+2K-H]3+",3,3,122.897476,21,0,0.25 +"[3M+2K-H]+",3,1,76.91904,23,0,0.25 +"[3M+3K-H]2+",3,2,115.882198,24,0,0.25 +"[3M+Na+3K-H]3+",3,3,138.871416,25,0,0.25 +"[M+Na+NaCOOH]+",1,1,90.976658,27,0,0.5 +"[M+K+NaCOOH]+",1,1,106.950598,28,0,0.5 +"[M+Na+HCOOH]+",1,1,68.994688,29,0,0.5 +"[M+K+HCOOH]+",1,1,84.968628,30,0,0.5 +"[M+H+HCOOH]+",1,1,47.012746,31,0,0.5 +"[M+Na+CF3COOH]+",1,1,136.982218,32,0,0.5 +"[M+K+CF3COOH]+",1,1,152.956158,33,0,0.5 +"[M+H+CF3COOH]+",1,1,115.000276,34,0,0.5 +"[M+Na+NH3]+",1,1,40.015768,35,0,0.5 +"[M+K+NH3]+",1,1,55.989708,36,0,0.5 +"[M+H+NH3]+",1,1,18.033826,37,0,0.5 +"[M+H-CH4]+",1,1,-15.024024,38,0,0.25 +"[M+2H-CH4]2+",1,2,-14.016748,39,0,0.25 +"[M+3H-CH4]3+",1,3,-13.009472,40,0,0.25 +"[M+H-CO]+",1,1,-26.987624,41,0,0.25 +"[M+2H-CO]2+",1,2,-25.980348,42,0,0.25 +"[M+3H-CO]3+",1,3,-24.973072,43,0,0.25 +"[M+H-C2H2O2]+",1,1,-44.998194,44,0,0.25 +"[M+2H-C2H2O2]2+",1,2,-43.990918,45,0,0.25 +"[M+3H-C2H2O2]3+",1,3,-42.983642,46,0,0.25 +"[M+H-C3H2O3]+",1,1,-84.993114,47,0,0.25 +"[M+2H-C3H2O3]2+",1,2,-83.985838,48,0,0.25 +"[M+3H-C3H2O3]3+",1,3,-82.978562,49,0,0.25 +"[M+H-C5H8O4]+",1,1,-131.034984,50,0,0.25 +"[M+2H-C5H8O4]2+",1,2,-130.027708,51,0,0.25 +"[M+3H-C5H8O4]3+",1,3,-129.020432,52,0,0.25 +"[M+H-C6H10O4]+",1,1,-145.050634,53,0,0.25 +"[M+2H-C6H10O4]2+",1,2,-144.043358,54,0,0.25 +"[M+3H-C6H10O4]3+",1,3,-143.036082,55,0,0.25 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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 Sun Nov 24 21:28:57 2024 +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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552.299987792969 552.299987792969 552.299987792969 60.5089009879965 60.5089009879965 60.5089009879965 1 0 1 1 [186][M+1]- 1692 1.23859537766835 -0.298563316900138 0.793973374554691 +M552T4224 M552.4T70.4 552.400024414062 552.400024414062 552.400024414062 70.4063836017815 70.3932157131487 70.4195514904143 2 1 1 1 5550 2.33762544409055 -0.614656825876813 0.618841796236498 +M552T3825 M552.4T63.8 552.400024414062 552.400024414062 552.400024414062 63.7573912392629 63.6953229723532 63.8194595061727 2 1 1 1 3998 3.8486719829777 0.716382965911037 0.592364926917819 +M552T3309 M552.4T55.1 552.400024414062 552.400024414062 552.400024414062 55.1450245162751 55.1450245162751 55.1450245162751 1 0 1 1 619 Inf 2.11876556592644 0.280733802741411 +M552T2886 M552.4T48.1 552.400024414062 552.400024414062 552.400024414062 48.0986185464838 48.0986185464838 48.0986185464838 1 0 1 1 6036 1.18037288730131 -0.116593539758314 0.918088541892497 +M552T2686 M552.4T44.8 552.400024414062 552.400024414062 552.400024414062 44.7631891292455 44.7631891292455 44.7631891292455 1 1 0 1 786 20.8023453076382 -0.950830508641654 0.515457870134293 +M552T4468 M552.4T74.5 552.400024414062 552.400024414062 552.400024414062 74.4623514904143 74.4623514904143 74.4623514904143 1 0 1 1 6323 Inf 1.75938286464602 0.329034247697728 +M552T2782 M552.4T46.4 552.400024414062 552.400024414062 552.400024414062 46.3692108588951 46.3692108588951 46.3692108588951 1 0 1 1 1662 Inf 1 0.5 +M552T3158 M552.4T52.6 552.400024414062 552.400024414062 552.400024414062 52.6280505991517 52.6280505991517 52.6280505991517 1 0 1 1 3177 Inf 2.48063801600761 0.243949475137889 +M552T2795 M552.5T46.6 552.5 552.5 552.5 46.5815811653361 46.5815811653361 46.5815811653361 1 0 1 1 4177 Inf 1 0.5 +M552T4319 M552.5T72 552.5 552.5 552.5 71.9845014904143 71.9845014904143 71.9845014904143 1 0 1 1 6387 Inf 1 0.5 +M553T3157 M552.8T52.6 552.799987792969 552.799987792969 552.799987792969 52.6199440089922 52.6199440089922 52.6199440089922 1 0 1 1 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553.100036621094 553.100036621094 553.100036621094 61.7655171682393 61.7655171682393 61.7655171682393 1 1 0 1 1346 1.45510246380246 -0.257761631650212 0.823383016914586 +M553T4090 M553.2T68.2 553.200012207031 553.200012207031 553.200012207031 68.1612884656451 68.1612884656451 68.1612884656451 1 0 1 1 5249 1.10336846147709 -0.102772486002909 0.934511352420211 +M553T2555 M553.2T42.6 553.200012207031 553.200012207031 553.200012207031 42.5764948518303 42.5764948518303 42.5764948518303 1 1 0 1 [M+Cl]- 518.233 [M-H]- 554.209 62 1.10571612214439 -0.12023579129141 0.915334040313077 +M553T3870 M553.2T64.5 553.200012207031 553.200012207031 553.200012207031 64.5062656128647 64.5062656128647 64.5062656128647 1 0 1 1 [M+Cl]- 518.225 130 4.31521744432808 0.782022404028226 0.57282443843903 +M553T3499 M553.2T58.3 553.200012207031 553.200012207031 553.200012207031 58.3120176648976 58.3120176648976 58.3120176648976 1 0 1 1 [M-H+CF3COOH]- 440.225 [M+Cl]- 518.23 76 1.49704663825741 0.476600102158025 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M553.3T57.9 553.299987792969 553.299987792969 553.299987792969 57.8863429141954 57.8863429141954 57.8863429141954 1 0 1 1 1958 Inf 1.19508424388826 0.4435697983953 +M553T3175 M553.3T52.9 553.299987792969 553.299987792969 553.299987792969 52.9153150853663 52.9153150853663 52.9153150853663 1 1 0 1 943 1.00264292652339 0.00269589729425179 0.998203279689357 +M553T3931 M553.3T65.5 553.299987792969 553.299987792969 553.299987792969 65.5106130170248 65.5106130170248 65.5106130170248 1 0 1 1 3761 2.71161405906113 1.41183970156809 0.339984400390702 +M553T4176 M553.4T69.6 553.400024414062 553.400024414062 553.400024414062 69.5984774638316 69.5847361950417 69.6122187326215 2 1 1 1 [2M-2H+K]- 258.231 115 2.14019788374541 1.95911676213125 0.258059966054332 +M553T4134 M553.4T68.9 553.400024414062 553.400024414062 553.400024414062 68.9066342329463 68.9066342329463 68.9066342329463 1 0 1 1 4228 Inf 1 0.5 +M553T3188 M553.4T53.1 553.400024414062 553.400024414062 553.400024414062 53.1372035117807 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5.42212067991587 -1.14100949484903 0.45057375157827 +M598T3846 M598.2T64.1 598.200012207031 598.200012207031 598.200012207031 64.0999503035561 64.0999503035561 64.0999503035561 1 1 0 1 20 1.05049828152632 0.0402724255354031 0.971772059843714 +M598T4219 M598.2T70.3 598.200012207031 598.200012207031 598.200012207031 70.314801159434 70.314801159434 70.314801159434 1 0 1 1 164 Inf 1 0.5 +M598T3695 M598.3T61.6 598.299987792969 598.299987792969 598.299987792969 61.5882242085121 61.5882242085121 61.5882242085121 1 0 1 1 166 1.43822173320473 0.314634969435438 0.782854590747138 +M598T3810 M598.3T63.5 598.299987792969 598.299987792969 598.299987792969 63.5016051009587 63.5016051009587 63.5016051009587 1 1 0 1 90 3.86177443146127 -0.798368464779573 0.557319506311046 +M598T3222 M598.3T53.7 598.299987792969 598.299987792969 598.299987792969 53.7024833325089 53.7024833325089 53.7024833325089 1 1 0 1 112 1.09072749009423 0.090236777631139 0.942469493756328 +M598T2834 M598.3T47.2 598.299987792969 598.299987792969 598.299987792969 47.2271292231949 47.2271292231949 47.2271292231949 1 1 0 1 202 9.33416661268047 -7.38041633139731 0.0364095856321205 +M598T3494 M598.4T58.2 598.400024414062 598.400024414062 598.400024414062 58.2397007555595 58.2397007555595 58.2397007555595 1 0 1 1 81 Inf 1 0.5 +M598T3406 M598.4T56.8 598.400024414062 598.400024414062 598.400024414062 56.7599818314507 56.7599818314507 56.7599818314507 1 0 1 1 57 1.33272522407701 -0.331498498029786 0.795593339167017 +M598T3701 M598.4T61.7 598.400024414062 598.400024414062 598.400024414062 61.6887262567975 61.6887262567975 61.6887262567975 1 0 1 1 110 3.63926255497119 -0.798182387505175 0.564717991152488 +M598T4231 M598.4T70.5 598.400024414062 598.400024414062 598.400024414062 70.5236758435523 70.5236758435523 70.5236758435523 1 1 0 1 201 1.26232485141617 -0.204732704634138 0.86995136311664 +M598T3366 M598.4T56.1 598.400024414062 598.400024414062 598.400024414062 56.1063981520297 56.1063981520297 56.1063981520297 1 0 1 1 8 1.23430260659556 0.147494292129641 0.89678103896163 +M598T3118 M598.4T52 598.400024414062 598.400024414062 598.400024414062 51.9724441336206 51.9724441336206 51.9724441336206 1 1 0 1 150 Inf -1 0.5 +M598T3821 M598.4T63.7 598.400024414062 598.400024414062 598.400024414062 63.6835896055333 63.6835896055333 63.6835896055333 1 1 0 1 33 17.1793598318234 -0.956197291677964 0.514158240251518 +M598T2674 M598.5T44.6 598.5 598.5 598.5 44.5592480973585 44.5004202508553 44.6180759438617 2 2 0 1 230 Inf -7.22779043280182 0.0875238055420569 +M598T3182 M598.5T53 598.5 598.5 598.5 53.0370495528141 53.0370495528141 53.0370495528141 1 1 0 1 10 Inf -1 0.5 +M598T2531 M598.5T42.2 598.5 598.5 598.5 42.185261518497 42.185261518497 42.185261518497 1 1 0 1 184 Inf -1 0.5 +M598T4017 M598.5T66.9 598.5 598.5 598.5 66.9492719782299 66.9492719782299 66.9492719782299 1 1 0 1 180 Inf -1 0.5 +M598T2953 M598.5T49.2 598.5 598.5 598.5 49.2210192402929 49.2210192402929 49.2210192402929 1 1 0 1 68 Inf -1.85538271529615 0.3147048917651 +M598T2766 M598.5T46.1 598.5 598.5 598.5 46.0920031620583 46.0920031620583 46.0920031620583 1 1 0 1 231 4.50947565831595 -0.75978748870569 0.576933519610515 +M599T4225 M598.6T70.4 598.600036621094 598.600036621094 598.600036621094 70.4185821069413 70.4185821069413 70.4185821069413 1 0 1 1 164 2.6424778177004 0.581332907294371 0.646587249724839 +M599T3183 M598.6T53.1 598.600036621094 598.600036621094 598.600036621094 53.0560356724575 53.0560356724575 53.0560356724575 1 0 1 1 199 Inf 1 0.5 +M599T2849 M598.7T47.5 598.700012207031 598.700012207031 598.700012207031 47.4862408207961 47.4862408207961 47.4862408207961 1 0 1 1 186 Inf 1 0.5 +M599T2933 M598.7T48.9 598.700012207031 598.700012207031 598.700012207031 48.8854758087918 48.8854758087918 48.8854758087918 1 1 0 1 80 Inf -1 0.5 +M599T2619 M598.8T43.6 598.799987792969 598.799987792969 598.799987792969 43.6458781851637 43.6458781851637 43.6458781851637 1 1 0 1 187 1.10741461626956 -0.0719888092965645 0.949221950398178 +M599T3094 M598.9T51.6 598.900024414062 598.900024414062 598.900024414062 51.5671314017325 51.5671314017325 51.5671314017325 1 0 1 1 170 Inf 1 0.5 +M599T2622 M598.9T43.7 598.900024414062 598.900024414062 598.900024414062 43.6990484567541 43.6990484567541 43.6990484567541 1 1 0 1 50 4.48677802702868 -0.905537704949828 0.531530523978218 +M599T4186 M599T69.8 599 599 599 69.7601830117458 69.7601830117458 69.7601830117458 1 0 1 1 249 4.45648814694019 0.756789218700621 0.577973870701374 +M599T4200 M599.1T70 599.100036621094 599.100036621094 599.100036621094 70.0008776810667 70.0008776810667 70.0008776810667 1 1 0 1 193 2.43248639175121 -0.574558995998918 0.660758590327761 +M599T2879 M599.1T48 599.100036621094 599.100036621094 599.100036621094 47.9885564478797 47.9885564478797 47.9885564478797 1 0 1 1 129 1.31585944818373 -0.393785613081363 0.757595997309004 +M599T3740 M599.1T62.3 599.100036621094 599.100036621094 599.100036621094 62.3342820521492 62.3342820521492 62.3342820521492 1 1 0 1 15 2.58681027331178 -0.572159369410281 0.650664330723397 +M599T4152 M599.2T69.2 599.200012207031 599.200012207031 599.200012207031 69.1943857730214 69.1943857730214 69.1943857730214 1 0 1 1 251 1.7473777909258 0.825182253638106 0.531771171988771 +M599T4163 M599.2T69.4 599.200012207031 599.200012207031 599.200012207031 69.3759245197935 69.3759245197935 69.3759245197935 1 1 0 1 225 1.46366304364365 0.755747974849259 0.56227963025184 +M599T4135 M599.2T68.9 599.200012207031 599.200012207031 599.200012207031 68.909657341422 68.909657341422 68.909657341422 1 0 1 1 100 3.52319368633797 0.940097774522438 0.50288860820654 +M599T3699 M599.2T61.6 599.200012207031 599.200012207031 599.200012207031 61.6420233847448 61.6420233847448 61.6420233847448 1 0 1 1 110 Inf 1 0.5 +M599T3976 M599.2T66.3 599.200012207031 599.200012207031 599.200012207031 66.2657060908702 66.2657060908702 66.2657060908702 1 1 0 1 124 4.6829557475537 -0.942986722902618 0.50267804327689 +M599T3839 M599.2T64 599.200012207031 599.200012207031 599.200012207031 63.9765418212627 63.9765418212627 63.9765418212627 1 0 1 1 67 Inf 3.41751125073064 0.181222611540108 +M599T3721 M599.2T62 599.200012207031 599.200012207031 599.200012207031 62.0138671940758 62.0138671940758 62.0138671940758 1 1 0 1 78 Inf -1 0.5 +M599T3472 M599.2T57.9 599.200012207031 599.200012207031 599.200012207031 57.8599039642099 57.8599039642099 57.8599039642099 1 0 1 1 31 3.16925878694073 4.84599212003935 0.0510900587212577 +M599T4051 M599.3T67.5 599.299987792969 599.299987792969 599.299987792969 67.5181344005786 67.5181344005786 67.6082185408596 3 1 1 1 77 1.12865037927828 0.0957568196384484 0.93253835523043 +M599T3919 M599.3T65.3 599.299987792969 599.299987792969 599.299987792969 65.3140808190909 65.3140808190909 65.3140808190909 2 0 1 1 61 1.00187026443899 0.00135758352407825 0.999040044590491 +M599T3746 M599.3T62.4 599.299987792969 599.299987792969 599.299987792969 62.425455788541 62.425455788541 62.425455788541 1 1 0 1 15 1.52597893820791 -0.289482892023681 0.803440016272259 +M599T3732 M599.3T62.2 599.299987792969 599.299987792969 599.299987792969 62.1957640293994 62.1957640293994 62.1957640293994 1 0 1 1 72 1.0545431941055 0.0376314393303226 0.973406934708186 +M599T4122 M599.3T68.7 599.299987792969 599.299987792969 599.299987792969 68.6971298817456 68.6971298817456 68.6971298817456 1 0 1 1 28 1.00159844814545 -0.00173413820013323 0.998790168859704 +M599T3435 M599.3T57.2 599.299987792969 599.299987792969 599.299987792969 57.2482135920714 57.2482135920714 57.2482135920714 1 1 0 1 136 4.60855088042041 -0.82138141813725 0.551013501435364 +M599T2843 M599.4T47.4 599.400024414062 599.400024414062 599.400024414062 47.3884144855951 47.3884144855951 47.3884144855951 1 1 0 1 118 2.1738614496627 -1.64945773388115 0.260695517682352 +M599T4123 M599.4T68.7 599.400024414062 599.400024414062 599.400024414062 68.7229908670744 68.7229908670744 68.7229908670744 1 1 0 1 22 1.50285612718011 -0.292566708941571 0.80299030337148 +M599T2972 M599.4T49.5 599.400024414062 599.400024414062 599.400024414062 49.5315760413464 49.5315760413464 49.5315760413464 1 0 1 1 188 1.2128040797159 -0.211072880997231 0.866718274713816 +M599T3811 M599.4T63.5 599.400024414062 599.400024414062 599.400024414062 63.513139777839 63.513139777839 63.513139777839 1 1 0 1 90 4.17926036562161 -1.083320525746 0.47238366353587 +M599T3724 M599.4T62.1 599.400024414062 599.400024414062 599.400024414062 62.0692471799123 62.0692471799123 62.0692471799123 1 0 1 1 113 8.07319944968294 0.869488506303909 0.540855980822666 +M600T3006 M599.5T50.1 599.5 599.5 599.5 50.0922897205351 50.0922897205351 50.0922897205351 1 1 0 1 104 Inf -1 0.5 +M600T3606 M599.5T60.1 599.5 599.5 599.5 60.0997016972236 60.0997016972236 60.0997016972236 1 0 1 1 21 Inf 1 0.5 +M600T2729 M599.5T45.5 599.5 599.5 599.5 45.4757009577675 45.4757009577675 45.4757009577675 1 0 1 1 47 Inf 1 0.5 +M600T3411 M599.5T56.9 599.5 599.5 599.5 56.8514620126306 56.8514620126306 56.8514620126306 1 1 0 1 12 Inf -1 0.5 +M600T2526 M599.8T42.1 599.799987792969 599.799987792969 599.799987792969 42.1069484477674 42.1069484477674 42.1069484477674 1 0 1 1 234 Inf 1 0.5 +M600T2559 M599.8T42.7 599.799987792969 599.799987792969 599.799987792969 42.6547448518303 42.6547448518303 42.6547448518303 1 1 0 1 62 Inf -1 0.5 +M600T2607 M599.9T43.4 599.900024414062 599.900024414062 599.900024414062 43.4432365076053 43.3710571750629 43.5154158401477 2 1 1 1 162 2.91380540098757 -0.776760620744539 0.54822271705277 +M600T2784 M599.9T46.4 599.900024414062 599.900024414062 599.900024414062 46.4006692150135 46.4006692150135 46.4006692150135 1 0 1 1 23 Inf 1 0.5 +M600T3457 M600T57.6 600 600 600 57.6091453754458 57.6091453754458 57.6091453754458 1 1 0 1 19 1.88400999962018 -0.414453340747769 0.729454017896116 +M600T3441 M600T57.3 600 600 600 57.3453142568349 57.3453142568349 57.3453142568349 1 1 0 1 60 Inf -1 0.5 +M600T2840 M600T47.3 600 600 600 47.3372629233573 47.3372629233573 47.3372629233573 1 0 1 1 198 Inf 1 0.5 +M600T2539 M600T42.3 600 600 600 42.3156781851637 42.3156781851637 42.3156781851637 1 1 0 1 203 2.23053317990027 -0.503401216747608 0.682975551652556 +M600T3077 M600T51.3 600 600 600 51.283514849037 51.283514849037 51.283514849037 1 0 1 1 48 2.18147341521415 0.49233075435208 0.688471999299595 +M600T3351 M600T55.9 600 600 600 55.8500317012254 55.8500317012254 55.8500317012254 1 1 0 1 9 Inf -1 0.5 +M600T2967 M600T49.5 600 600 600 49.4504846495809 49.4504846495809 49.4504846495809 1 1 0 1 71 1.46600944388899 -0.262600604339136 0.820279867271764 +M600T3213 M600T53.6 600 600 600 53.55503925145 53.55503925145 53.55503925145 1 1 0 1 112 Inf -1.97910446659152 0.297850145833411
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv Sun Nov 24 21:28:57 2024 +0000 @@ -0,0 +1,116 @@ +name namecustom mz mzmin mzmax rt rtmin rtmax npeaks KO WT isotopes adduct pcgroup isotopes.1 adduct.1 pcgroup.1 neg. Mode +M208T3291 M207.8T54.9 207.800003051758 207.800003051758 207.800003051758 54.8548661171705 54.8548661171705 54.8548661171705 1 1 0 2102 [M+H]+ 206.793 2102 Found [M+H]+/[M-H]- +M210T3110 M210.2T51.8 210.199996948242 210.199996948242 210.199996948242 51.8351814475023 51.8351814475023 51.8351814475023 1 1 0 5340 [M+H]+ 209.193 5340 Found [M+H]+/[M-H]- +M228T3846 M228.2T64.1 228.199996948242 228.199996948242 228.199996948242 64.1004477702677 64.0786131787182 64.1222823618172 2 1 1 [M+H-C6H8O6]+ 403.216 [M+2H-NH3]2+ 471.41 21 [M+H]+ 227.193 21 Found [M+H]+/[M-H]- +M235T3976 M234.9T66.3 234.900009155273 234.900009155273 234.900009155273 66.2671959497008 66.2671959497008 66.2671959497008 1 0 1 2000 [M+H]+ 233.893 2000 Found [M+H]+/[M-H]- +M236T3873 M236.2T64.5 236.199996948242 236.199996948242 236.199996948242 64.5417430278147 64.5417430278147 64.5417430278147 1 0 1 2733 [M+H]+ 235.193 2733 Found [M+H]+/[M-H]- +M238T2755 M238.2T45.9 238.199996948242 238.199996948242 238.199996948242 45.9108043388673 45.9108043388673 45.9108043388673 1 0 1 4595 [M+H]+ 237.193 4595 Found [M+H]+/[M-H]- +M239T4130 M239T68.8 239 239 239 68.8389740321595 68.8389740321595 68.8389740321595 1 0 1 1473 [M+H]+ 237.993 1473 Found [M+H]+/[M-H]- +M250T4052 M250.2T67.5 250.199996948242 250.199996948242 250.199996948242 67.5268251014762 67.5268251014762 67.5268251014762 1 1 0 77 [M+H]+ 249.193 77 Found [M+H]+/[M-H]- +M258T3448 M258.2T57.5 258.200012207031 258.200012207031 258.200012207031 57.4710855711383 57.4427244480407 57.4994466942358 2 1 1 2922 [M+H]+ 257.193 2922 Found [M+H]+/[M-H]- +M261T2686 M261.2T44.8 261.200012207031 261.200012207031 261.200012207031 44.7613459684195 44.7613459684195 44.7613459684195 1 0 1 640 [M+H]+ 260.193 640 Found [M+H]+/[M-H]- +M266T3323 M266.4T55.4 266.399993896484 266.399993896484 266.399993896484 55.3795249542604 55.3795249542604 55.3795249542604 1 0 1 16 [M+H]+ 265.393 16 Found [M+H]+/[M-H]- +M275T2920 M275.2T48.7 275.200012207031 275.200012207031 275.200012207031 48.671416116166 48.671416116166 48.671416116166 1 0 1 2868 [M+H]+ 274.193 2868 Found [M+H]+/[M-H]- +M276T3867_1 M275.9T64.4_1 275.899993896484 275.899993896484 275.899993896484 64.4483155999427 64.4483155999427 64.4483155999427 1 1 0 21 [M+H]+ 274.893 21 Found [M+H]+/[M-H]- +M276T2603 M276.2T43.4 276.200012207031 276.200012207031 276.200012207031 43.3808995766058 43.3808995766058 43.3808995766058 1 1 0 5243 [M+H]+ 275.193 5243 Found [M+H]+/[M-H]- +M284T3653 M284.1T60.9 284.100006103516 284.100006103516 284.100006103516 60.8809514467087 60.8809514467087 60.8809514467087 1 1 0 [M+H-CH3]+ 298.114 47 [M+H]+ 283.093 47 Found [M+H]+/[M-H]- +M287T4128 M287.1T68.8 287.100006103516 287.100006103516 287.100006103516 68.8074238019644 68.8074238019644 68.8074238019644 1 1 0 23 [M+H]+ 286.093 23 Found [M+H]+/[M-H]- +M304T3912 M304T65.2 304 304 304 65.195563930308 65.195563930308 65.195563930308 1 0 1 4817 [M+H]+ 302.993 4817 Found [M+H]+/[M-H]- +M304T2622 M304T43.7 304 304 304 43.697161463341 43.697161463341 43.697161463341 1 0 1 2642 [M+H]+ 302.993 2642 Found [M+H]+/[M-H]- +M310T3484 M310.2T58.1 310.200012207031 310.200012207031 310.200012207031 58.0652451156923 58.0652451156923 58.0652451156923 1 1 0 [M+H-H20]+ 327.208 31 [M+H]+ 309.193 31 Found [M+H]+/[M-H]- +M311T3667 M311.2T61.1 311.200012207031 311.200012207031 311.200012207031 61.1232252152794 61.1232252152794 61.1232252152794 1 1 0 [M+H]+ 310.189 2 [M+H]+ 310.189 2 Found [M+H]+/[M-H]- +M317T4122 M317T68.7 317 317 317 68.7029543960126 68.7029543960126 68.7029543960126 1 1 0 1716 [M+H]+ 315.993 1716 Found [M+H]+/[M-H]- +M319T3963 M319.3T66.1 319.300018310547 319.300018310547 319.300018310547 66.0540795330602 66.0540795330602 66.0540795330602 1 0 1 1982 [M+H]+ 318.293 1982 Found [M+H]+/[M-H]- +M326T3910 M326.3T65.2 326.300018310547 326.300018310547 326.300018310547 65.1694320732506 65.1694320732506 65.1694320732506 1 0 1 4822 [M+H]+ 325.293 4822 Found [M+H]+/[M-H]- +M329T3539 M329T59 329 329 329 58.976324193497 58.976324193497 58.976324193497 1 0 1 1952 [M+H]+ 327.993 1952 Found [M+H]+/[M-H]- +M330T3500 M330.2T58.3 330.200012207031 330.200012207031 330.200012207031 58.3366734462018 58.279218107523 58.3941287848805 2 1 1 [2M+Na+K]2+ 299.215 76 [M+H]+ 329.193 76 Found [M+H]+/[M-H]- +M333T3521 M333T58.7 333 333 333 58.6762856708046 58.6762856708046 58.6762856708046 1 0 1 368 [M+H]+ 331.993 368 Found [M+H]+/[M-H]- +M341T3309 M341.2T55.1 341.200012207031 341.200012207031 341.200012207031 55.1430121663691 55.1430121663691 55.1430121663691 1 0 1 4 [M+H]+ 340.193 4 Found [M+H]+/[M-H]- +M341T4172 M341.4T69.5 341.399993896484 341.399993896484 341.399993896484 69.5403852759756 69.5403852759756 69.5403852759756 1 1 0 4369 [M+H]+ 340.393 4369 Found [M+H]+/[M-H]- +M342T3038 M342.3T50.6 342.300018310547 342.300018310547 342.300018310547 50.6358552925949 50.6358552925949 50.6358552925949 1 0 1 3220 [M+H]+ 341.293 3220 Found [M+H]+/[M-H]- +M345T3788 M345T63.1 345 345 345 63.1344882463539 63.1344882463539 63.1344882463539 1 0 1 4445 [M+H]+ 343.993 4445 Found [M+H]+/[M-H]- +M348T3493 M348.2T58.2 348.200012207031 348.200012207031 348.200012207031 58.2199122659174 58.1464333812605 58.2666138953485 3 1 2 31 [M+H]+ 347.193 31 Found [M+H]+/[M-H]- +M349T4038 M348.9T67.3 348.899993896484 348.899993896484 348.899993896484 67.3077590567051 67.3077590567051 67.3077590567051 1 0 1 3765 [M+H]+ 347.893 3765 Found [M+H]+/[M-H]- +M350T3215 M350T53.6 350 350 350 53.5773282247933 53.5773282247933 53.5773282247933 1 1 0 4315 [M+H]+ 348.993 4315 Found [M+H]+/[M-H]- +M350T3484 M350.2T58.1 350.200012207031 350.200012207031 350.200012207031 58.0691763348732 58.0691763348732 58.0691763348732 1 0 1 [41][M]+ [M+Na]+ 327.208 31 [41][M]+ [M+H]+ 349.193 31 Found [M+H]+/[M-H]- +M354T4176 M354.3T69.6 354.300018310547 354.300018310547 354.300018310547 69.6081394901155 69.6081394901155 69.6081394901155 1 0 1 4388 [M+H]+ 353.293 4388 Found [M+H]+/[M-H]- +M361T3500 M361T58.3 361 361 361 58.3317289697945 58.3317289697945 58.3317289697945 1 1 0 3374 [M+H]+ 359.993 3374 Found [M+H]+/[M-H]- +M362T3394 M362.3T56.6 362.300018310547 362.300018310547 362.300018310547 56.5744464204614 56.5744464204614 56.5744464204614 1 0 1 502 [M+H]+ 361.293 502 Found [M+H]+/[M-H]- +M363T3890 M363T64.8 363 363 363 64.8295865475032 64.8295865475032 64.8295865475032 1 0 1 2235 [M+H]+ 361.993 2235 Found [M+H]+/[M-H]- +M369T4287 M369.1T71.4 369.100006103516 369.100006103516 369.100006103516 71.4477203793839 71.4477203793839 71.4477203793839 1 1 0 6094 [M+H]+ 368.093 6094 Found [M+H]+/[M-H]- +M371T4218 M371.3T70.3 371.300018310547 371.300018310547 371.300018310547 70.2994362565411 70.2994362565411 70.2994362565411 1 1 0 5327 [M+H]+ 370.293 5327 Found [M+H]+/[M-H]- +M372T4221 M372.3T70.4 372.300018310547 372.300018310547 372.300018310547 70.3555724833019 70.3555724833019 70.3555724833019 1 0 1 5985 [M+H]+ 371.293 5985 Found [M+H]+/[M-H]- +M375T2994 M375.2T49.9 375.200012207031 375.200012207031 375.200012207031 49.9011643160422 49.9011643160422 49.9011643160422 1 0 1 32 [M+H]+ 374.193 32 Found [M+H]+/[M-H]- +M378T3345 M377.9T55.7 377.899993896484 377.899993896484 377.899993896484 55.7479583772851 55.7479583772851 55.7479583772851 1 1 0 802 [M+H]+ 376.893 802 Found [M+H]+/[M-H]- +M396T4099 M396.3T68.3 396.300018310547 396.300018310547 396.300018310547 68.3110839411979 68.3110839411979 68.3110839411979 2 1 0 150 [M+H]+ 395.293 150 Found [M+H]+/[M-H]- +M399T3288 M399T54.8 399 399 399 54.7925197533959 54.7925197533959 54.7925197533959 1 0 1 2111 [M+H]+ 397.993 2111 Found [M+H]+/[M-H]- +M404T2691 M404.1T44.8 404.100006103516 404.100006103516 404.100006103516 44.8428547027469 44.8428547027469 44.8428547027469 1 0 1 [M+H-H20]+ 421.11 6 [M+H]+ 403.093 6 Found [M+H]+/[M-H]- +M406T3575 M406T59.6 406 406 406 59.5771690581316 59.5771690581316 59.5771690581316 1 0 1 1668 [M+H]+ 404.993 1668 Found [M+H]+/[M-H]- +M408T3956 M408.3T65.9 408.300018310547 408.300018310547 408.300018310547 65.9308188818822 65.9308188818822 65.9308188818822 1 1 0 5459 [M+H]+ 407.293 5459 Found [M+H]+/[M-H]- +M413T4059 M413T67.7 413 413 413 67.65694615063 67.65694615063 67.65694615063 1 0 1 4700 [M+H]+ 411.993 4700 Found [M+H]+/[M-H]- +M415T3626 M415.2T60.4 415.200012207031 415.200012207031 415.200012207031 60.4314954588001 60.4314954588001 60.4314954588001 1 1 0 26 [M+H]+ 414.193 26 Found [M+H]+/[M-H]- +M418T3317 M418.4T55.3 418.399993896484 418.399993896484 418.399993896484 55.281978863019 55.281978863019 55.281978863019 1 0 1 539 [M+H]+ 417.393 539 Found [M+H]+/[M-H]- +M420T4187 M420.4T69.8 420.399993896484 420.399993896484 420.399993896484 69.7759636871153 69.7759636871153 69.7759636871153 1 1 0 6064 [M+H]+ 419.393 6064 Found [M+H]+/[M-H]- +M424T3310 M424.4T55.2 424.399993896484 424.399993896484 424.399993896484 55.1692582034151 55.1692582034151 55.1692582034151 1 0 1 541 [M+H]+ 423.393 541 Found [M+H]+/[M-H]- +M440T4055 M440.3T67.6 440.300018310547 440.300018310547 440.300018310547 67.5889041135209 67.5725438039712 67.6052644230706 2 2 0 [M+H]+ 439.295 77 [M+H]+ 439.295 77 Found [M+H]+/[M-H]- +M441T4111 M441.1T68.5 441.100006103516 441.100006103516 441.100006103516 68.5236887576381 68.5236887576381 68.5236887576381 1 0 1 [M+K]+ 402.132 43 [M+H]+ 440.093 43 Found [M+H]+/[M-H]- +M441T4127_2 M441.1T68.8_2 441.100006103516 441.100006103516 441.100006103516 68.7816594215337 68.7816594215337 68.7816594215337 1 0 1 [M+Na]+ 418.1 23 [M+H]+ 440.093 23 Found [M+H]+/[M-H]- +M443T3159 M443T52.6 443 443 443 52.6419263083506 52.6419263083506 52.6419263083506 1 1 0 838 [M+H]+ 441.993 838 Found [M+H]+/[M-H]- +M445T4143 M444.9T69 444.899993896484 444.899993896484 444.899993896484 69.0492204926483 69.0492204926483 69.0492204926483 1 0 1 4236 [M+H]+ 443.893 4236 Found [M+H]+/[M-H]- +M446T2893 M446.2T48.2 446.200012207031 446.200012207031 446.200012207031 48.2097870775546 48.2097870775546 48.2097870775546 1 1 0 [M+Na]+ 423.211 95 [M+H]+ 445.193 95 Found [M+H]+/[M-H]- +M447T4144 M446.9T69.1 446.899993896484 446.899993896484 446.899993896484 69.0660535572266 69.0660535572266 69.0660535572266 1 0 1 5839 [M+H]+ 445.893 5839 Found [M+H]+/[M-H]- +M447T4119 M447.1T68.7 447.100006103516 447.100006103516 447.100006103516 68.6550448101035 68.6550448101035 68.6550448101035 1 0 1 120 [M+H]+ 446.093 120 Found [M+H]+/[M-H]- +M453T3745 M453.1T62.4 453.100006103516 453.100006103516 453.100006103516 62.4248546431982 62.4248546431982 62.4248546431982 1 1 0 [M+H]+ 452.1 14 [M+H]+ 452.1 14 Found [M+H]+/[M-H]- +M461T3139 M461.1T52.3 461.100006103516 461.100006103516 461.100006103516 52.3216964859304 52.3216964859304 52.3216964859304 1 0 1 [2M+Na+K-H]+ 200.089 67 [M+H]+ 460.093 67 Found [M+H]+/[M-H]- +M462T2597 M461.9T43.3 461.899993896484 461.899993896484 461.899993896484 43.2765662432725 43.2765662432725 43.2765662432725 1 1 0 2880 [M+H]+ 460.893 2880 Found [M+H]+/[M-H]- +M465T4110 M465.1T68.5 465.100006103516 465.100006103516 465.100006103516 68.4974193491718 68.4456488229912 68.4974193491718 3 0 2 [M+H-CO]+ 492.092 43 [M+H]+ 464.093 43 Found [M+H]+/[M-H]- +M469T4110 M469T68.5 469 469 469 68.4973340588448 68.4973340588448 68.4973340588448 1 0 1 43 [M+H]+ 467.993 43 Found [M+H]+/[M-H]- +M482T3312 M482.2T55.2 482.200012207031 482.200012207031 482.200012207031 55.1974320877231 55.1692582034151 55.3334338236129 3 1 2 4 [M+H]+ 481.193 4 Found [M+H]+/[M-H]- +M486T3726_2 M486T62.1_2 486 486 486 62.0950630281632 62.0578316825142 62.1322943738121 2 1 1 4683 [M+H]+ 484.993 4683 Found [M+H]+/[M-H]- +M486T3654 M486.1T60.9 486.100006103516 486.100006103516 486.100006103516 60.9050570460149 60.9050570460149 60.9050570460149 1 0 1 2410 [M+H]+ 485.093 2410 Found [M+H]+/[M-H]- +M493T2872 M493T47.9 493 493 493 47.8738616553085 47.8738616553085 47.8738616553085 1 0 1 4766 [M+H]+ 491.993 4766 Found [M+H]+/[M-H]- +M494T3069 M494.3T51.2 494.300018310547 494.300018310547 494.300018310547 51.1518080429633 51.1518080429633 51.1518080429633 1 1 0 48 [M+H]+ 493.293 48 Found [M+H]+/[M-H]- +M495T3465 M495T57.8 495 495 495 57.7519773435038 57.7519773435038 57.7519773435038 1 1 0 1283 [M+H]+ 493.993 1283 Found [M+H]+/[M-H]- +M518T3975 M518T66.3 518 518 518 66.2511083848454 66.2511083848454 66.2511083848454 1 1 0 2059 [M+H]+ 516.993 2059 Found [M+H]+/[M-H]- +M520T4132 M520.4T68.9 520.400024414062 520.400024414062 520.400024414062 68.85862190811 68.85862190811 68.85862190811 1 1 0 [M+H]+ 519.397 23 [M+H]+ 519.397 23 Found [M+H]+/[M-H]- +M522T2525 M522T42.1 522 522 522 42.0767662432725 42.0767662432725 42.0767662432725 1 1 0 [M+H]+ 520.991 5042 [M+H]+ 520.991 5042 Found [M+H]+/[M-H]- +M528T4044 M528.3T67.4 528.299987792969 528.299987792969 528.299987792969 67.3942464348878 67.3942464348878 67.3942464348878 1 0 1 106 [M+H]+ 527.293 106 Found [M+H]+/[M-H]- +M534T2893_1 M534T48.2_1 534 534 534 48.2239900144358 48.2239900144358 48.2239900144358 1 0 1 95 [M+H]+ 532.993 95 Found [M+H]+/[M-H]- +M534T3169 M534.3T52.8 534.299987792969 534.299987792969 534.299987792969 52.820858081241 52.820858081241 52.820858081241 1 1 0 791 [M+H]+ 533.293 791 Found [M+H]+/[M-H]- +M539T2671 M538.9T44.5 538.900024414062 538.900024414062 538.900024414062 44.5168831358622 44.5168831358622 44.5168831358622 1 1 0 4057 [M+H]+ 537.893 4057 Found [M+H]+/[M-H]- +M541T2916 M541.2T48.6 541.200012207031 541.200012207031 541.200012207031 48.5994804250865 48.5994804250865 48.5994804250865 1 1 0 56 [M+H]+ 540.193 56 Found [M+H]+/[M-H]- +M542T4146 M542.5T69.1 542.5 542.5 542.5 69.0919049656436 69.0919049656436 69.0919049656436 1 0 1 219 [M+H]+ 541.493 219 Found [M+H]+/[M-H]- +M545T3858 M545T64.3 545 545 545 64.2965273024001 64.2965273024001 64.2965273024001 1 1 0 1418 [M+H]+ 543.993 1418 Found [M+H]+/[M-H]- +M546T3196 M546.2T53.3 546.200012207031 546.200012207031 546.200012207031 53.2672162474893 53.2335336651218 53.3008988298567 2 1 1 [M+H]+ 545.2 30 [M+H]+ 545.2 30 Found [M+H]+/[M-H]- +M546T3373 M546.3T56.2 546.299987792969 546.299987792969 546.299987792969 56.2084220817844 56.2084220817844 56.2084220817844 1 0 1 1591 [M+H]+ 545.293 1591 Found [M+H]+/[M-H]- +M547T2882 M546.9T48 546.900024414062 546.900024414062 546.900024414062 48.0254466269442 48.0254466269442 48.0254466269442 1 1 0 131 [M+H]+ 545.893 131 Found [M+H]+/[M-H]- +M547T2930 M546.9T48.8 546.900024414062 546.900024414062 546.900024414062 48.8327454465577 48.8327454465577 48.8327454465577 1 0 1 3632 [M+H]+ 545.893 3632 Found [M+H]+/[M-H]- +M548T4180_2 M548.1T69.7_2 548.100036621094 548.100036621094 548.100036621094 69.6686714714612 69.6686714714612 69.6686714714612 1 1 0 6024 [M+H]+ 547.093 6024 Found [M+H]+/[M-H]- +M551T3507 M551.1T58.5 551.100036621094 551.100036621094 551.100036621094 58.452956891696 58.452956891696 58.452956891696 1 1 0 76 [M+H]+ 550.093 76 Found [M+H]+/[M-H]- +M552T3631 M552.3T60.5 552.299987792969 552.299987792969 552.299987792969 60.5122878429917 60.5122878429917 60.5122878429917 1 0 1 2359 [M+H]+ 551.293 2359 Found [M+H]+/[M-H]- +M552T3836 M552.4T63.9 552.400024414062 552.400024414062 552.400024414062 63.9252990982341 63.9252990982341 63.9252990982341 1 0 1 3360 [M+H]+ 551.393 3360 Found [M+H]+/[M-H]- +M552T2806 M552.5T46.8 552.5 552.5 552.5 46.7628430062386 46.7628430062386 46.7628430062386 1 0 1 154 [M+H]+ 551.493 154 Found [M+H]+/[M-H]- +M555T2628 M554.8T43.8 554.799987792969 554.799987792969 554.799987792969 43.800633744761 43.800633744761 43.800633744761 1 1 0 2677 [M+H]+ 553.793 2677 Found [M+H]+/[M-H]- +M560T3524 M560.1T58.7 560.100036621094 560.100036621094 560.100036621094 58.7409233247563 58.7409233247563 58.7409233247563 1 1 0 363 [M+H]+ 559.093 363 Found [M+H]+/[M-H]- +M561T3500 M560.9T58.3 560.900024414062 560.900024414062 560.900024414062 58.3265122292451 58.3265122292451 58.3265122292451 1 0 1 3396 [M+H]+ 559.893 3396 Found [M+H]+/[M-H]- +M566T2712 M566T45.2 566 566 566 45.2077855778326 45.2077855778326 45.2077855778326 1 1 0 2531 [M+H]+ 564.993 2531 Found [M+H]+/[M-H]- +M567T2630 M566.8T43.8 566.799987792969 566.799987792969 566.799987792969 43.8272182117096 43.8272182117096 43.8272182117096 1 1 0 2685 [M+H]+ 565.793 2685 Found [M+H]+/[M-H]- +M570T3689 M570.5T61.5 570.5 570.5 570.5 61.4882293714724 61.4882293714724 61.4882293714724 1 0 1 617 [M+H]+ 569.493 617 Found [M+H]+/[M-H]- +M572T2893 M571.6T48.2 571.600036621094 571.600036621094 571.600036621094 48.2097870775546 48.2097870775546 48.2097870775546 1 1 0 95 [M+H]+ 570.593 95 Found [M+H]+/[M-H]- +M574T2913 M573.7T48.5 573.700012207031 573.700012207031 573.700012207031 48.5481814919484 48.5481814919484 48.5481814919484 1 1 0 [M+H]+ 572.692 56 [M+H]+ 572.692 56 Found [M+H]+/[M-H]- +M575T2527 M574.7T42.1 574.700012207031 574.700012207031 574.700012207031 42.1194514146668 42.1194514146668 42.1194514146668 1 0 1 5962 [M+H]+ 573.693 5962 Found [M+H]+/[M-H]- +M578T2852 M578.3T47.5 578.299987792969 578.299987792969 578.299987792969 47.5401992175178 47.4984694680838 47.5819289669518 2 1 1 111 [M+H]+ 577.293 111 Found [M+H]+/[M-H]- +M578T3834 M578.4T63.9 578.400024414062 578.400024414062 578.400024414062 63.903380773541 63.903380773541 63.903380773541 1 1 0 3346 [M+H]+ 577.393 3346 Found [M+H]+/[M-H]- +M580T3296 M579.5T54.9 579.5 579.5 579.5 54.9340092491062 54.9340092491062 54.9340092491062 1 1 0 2610 [M+H]+ 578.493 2610 Found [M+H]+/[M-H]- +M582T3848_2 M582.5T64.1_2 582.5 582.5 582.5 64.1317421799532 64.1317421799532 64.1317421799532 1 1 0 [M+H]+ 581.493 21 [M+H]+ 581.493 21 Found [M+H]+/[M-H]- +M583T3496 M583T58.3 583 583 583 58.2713130322852 58.2713130322852 58.2713130322852 1 1 0 3516 [M+H]+ 581.993 3516 Found [M+H]+/[M-H]- +M583T2581 M583.4T43 583.400024414062 583.400024414062 583.400024414062 43.0206214460137 43.0206214460137 43.0206214460137 1 1 0 5692 [M+H]+ 582.393 5692 Found [M+H]+/[M-H]- +M584T2539 M584.4T42.3 584.400024414062 584.400024414062 584.400024414062 42.3115162432725 42.3115162432725 42.3115162432725 1 1 0 5558 [M+H]+ 583.393 5558 Found [M+H]+/[M-H]- +M586T2762 M585.9T46 585.900024414062 585.900024414062 585.900024414062 46.0265819700675 46.0265819700675 46.0265819700675 1 1 0 94 [M+H]+ 584.893 94 Found [M+H]+/[M-H]- +M592T4176 M591.5T69.6 591.5 591.5 591.5 69.5927325930257 69.5927325930257 69.5927325930257 1 1 0 115 [M+H]+ 590.493 115 Found [M+H]+/[M-H]- +M593T3448 M593.3T57.5 593.299987792969 593.299987792969 593.299987792969 57.4737949279535 57.4737949279535 57.4737949279535 1 0 1 2939 [M+H]+ 592.293 2939 Found [M+H]+/[M-H]- +M596T4172 M596.1T69.5 596.100036621094 596.100036621094 596.100036621094 69.5403852759756 69.5403852759756 69.5403852759756 1 1 0 4425 [M+H]+ 595.093 4425 Found [M+H]+/[M-H]- +M597T2724 M596.8T45.4 596.799987792969 596.799987792969 596.799987792969 45.3955462015806 45.3955462015806 45.3955462015806 1 0 1 2540 [M+H]+ 595.793 2540 Found [M+H]+/[M-H]- +M598T2738 M597.8T45.6 597.799987792969 597.799987792969 597.799987792969 45.628120700158 45.628120700158 45.628120700158 1 0 1 4444 [M+H]+ 596.793 4444 Found [M+H]+/[M-H]- +M598T3811 M598.3T63.5 598.299987792969 598.299987792969 598.299987792969 63.5166230732481 63.5166230732481 63.5166230732481 1 1 0 46 [M+H]+ 597.293 46 Found [M+H]+/[M-H]- +M598T3177 M598.5T52.9 598.5 598.5 598.5 52.947766074638 52.947766074638 52.947766074638 1 1 0 801 [M+H]+ 597.493 801 Found [M+H]+/[M-H]-
Binary file test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.RData has changed
Binary file test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.findAdducts.RData has changed
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xset.merged.group.retcor.group.fillPeaks.fwhm.groupCorr.findIsotopes.findAdducts.variableMetadata.tsv Sun Nov 24 21:28:57 2024 +0000 @@ -0,0 +1,559 @@ +name name_custom mz mzmin mzmax rt rtmin rtmax npeaks KO WT ms_level isotopes adduct pcgroup +M200T2927 M200.1000T2927.0754 200.100006103516 200.100006103516 200.100006103516 2927.0753901825 2925.9079491655 2928.24283119951 2 1 1 1 43 +M201T2531 M201.0465T2531.1252 201.046529396752 201.029215881161 201.063842912344 2531.12516042043 2531.08932212593 2531.16099871493 2 1 1 1 129 +M205T2785 M205.0000T2785.4174 205 205 205 2785.41742651204 2784.87633345166 2785.95851957242 2 1 1 1 9 +M206T2785 M205.9839T2785.4105 205.98390828422 205.981949731978 205.985866836462 2785.41047994888 2784.38647613272 2786.43448376505 2 1 1 1 9 +M207T2713 M207.0807T2712.6530 207.080666733779 207.079243388168 207.082090079391 2712.65296577754 2712.41726475728 2712.8886667978 2 1 1 1 64 +M208T2641 M208.0750T2640.6626 208.074978432073 208.067071483392 208.082885380755 2640.6626053216 2640.53910989763 2640.78610074557 2 1 1 1 158 +M208T2711 M208.1044T2711.0881 208.104404926615 208.088702438086 208.120107415143 2711.08810179789 2710.85474643823 2711.32145715756 2 1 1 1 64 +M209T2551 M209.1000T2551.4756 209.100006103516 209.100006103516 209.100006103516 2551.47561333737 2551.47561333737 2551.47561333737 1 0 1 1 160 +M219T2519 M219.0882T2518.6068 219.088172929439 219.084775924695 219.091569934183 2518.60683865986 2518.5536681278 2518.66000919193 2 1 1 1 [M+K]+ 180.12 [M+Na]+ 196.094 [M+H]+ 218.077 119 +M229T2514 M229.0697T2513.9150 229.069679269317 229.039352435118 229.100006103516 2513.91503952751 2512.41065087382 2515.4194281812 2 1 1 1 138 +M230T3394 M230.1000T3394.0457 230.100006103516 230.100006103516 230.100006103516 3394.04567644276 3373.51890105232 3414.5724518332 2 0 1 1 73 +M233T3020 M233.0423T3019.7258 233.04227360019 233.039010198801 233.045537001579 3019.72579092005 3018.34163163307 3021.10995020702 2 1 1 1 36 +M234T3020 M234.0244T3019.7258 234.024434759849 234.021206871038 234.027662648659 3019.72579092005 3018.34163163307 3021.10995020702 2 1 1 1 [M+2H-C4H8]2+ 522.094 36 +M235T2713 M235.0550T2712.6530 235.055008642385 235.050488500611 235.059528784158 2712.65296577754 2712.41726475728 2712.8886667978 2 1 1 1 64 +M236T2519 M236.0996T2518.6068 236.099622570333 236.095648733713 236.103596406952 2518.60683865986 2518.5536681278 2518.66000919193 2 1 1 1 [M+K+NH3]+ 180.12 [M+Na+NH3]+ 196.094 [M+H+NH3]+ 218.077 119 +M237T2517 M237.1161T2516.9866 237.116063248768 237.116063248768 237.116063248768 2516.98655265209 2516.98655265209 2516.98655265209 1 1 0 1 234 +M240T3676 M240.2000T3675.7313 240.199996948242 240.199996948242 240.199996948242 3675.73128745155 3675.73128745155 3675.73128745155 1 1 0 1 38 +M241T3662 M241.1350T3661.6980 241.135017758463 241.124085458341 241.145950058585 3661.69796578767 3660.69117301036 3662.70475856497 2 1 1 1 [M+H-CH3]+ 255.144 4 +M242T3662 M242.1338T3662.4545 242.133784001153 242.124779779594 242.142788222712 3662.45448648623 3662.2042144075 3662.70475856497 2 1 1 1 169 +M244T2828 M244.1000T2828.4475 244.100006103516 244.100006103516 244.100006103516 2828.44750679733 2828.33840345349 2828.55661014116 2 1 1 1 [1][M]+ [M+H]+ 243.099 80 +M245T2509 M245.0471T2509.2807 245.04712659933 245.04712659933 245.04712659933 2509.28065087382 2509.28065087382 2509.28065087382 1 0 1 1 141 +M245T2832 M245.1000T2831.6717 245.100006103516 245.100006103516 245.100006103516 2831.6716631489 2831.6716631489 2831.6716631489 1 1 0 1 [1][M+1]+ 80 +M246T2509 M246.1257T2509.2136 246.125706806709 246.051416665176 246.199996948242 2509.21355875433 2506.01646663483 2512.41065087382 2 1 1 1 240 +M249T3659 M249.1379T3659.4012 249.137869543783 249.116589908592 249.159149178974 3659.40123207086 3657.65169281668 3661.15077132505 2 1 1 1 [M+K]+ 210.171 [M+Na]+ 226.149 [M+H]+ 248.131 [M+H-NH3]+ 265.155 4 +M250T3659 M250.1232T3658.6459 250.123197974374 250.118042240254 250.128353708495 3658.6458561662 3656.14094100736 3661.15077132505 2 1 1 1 [M+H-CH4]+ 265.155 4 +M251T2737 M251.1000T2737.4253 251.100006103516 251.100006103516 251.100006103516 2737.42534123452 2737.42534123452 2737.42534123452 1 0 1 1 114 +M253T3068 M253.2220T3068.0110 253.222017718696 253.222017718696 253.222017718696 3068.01100697672 3068.01100697672 3068.01100697672 1 1 0 1 199 +M255T3662 M255.1784T3661.6980 255.17844599862 255.161515128943 255.195376868297 3661.69796578767 3660.69117301036 3662.70475856497 2 1 1 1 [2M+H+Na]2+ 243.177 4 +M256T3438 M256.1517T3438.3685 256.151749207278 256.148538597296 256.154959817259 3438.36853316629 3437.77015664966 3438.96690968293 2 1 1 1 120 +M256T3661 M256.1489T3660.9210 256.148929507221 256.126136756814 256.171722257627 3660.9209721677 3660.69117301036 3661.15077132505 2 1 1 1 [M+H]+ 255.144 4 +M257T3641 M257.1311T3640.9401 257.131073129248 257.130964281167 257.13118197733 3640.94011509464 3640.93165890307 3640.9485712862 2 1 1 1 18 +M265T2609 M265.0755T2609.3675 265.075477661216 265.066152246091 265.08480307634 2609.3674722554 2609.29119483671 2609.44374967408 2 1 1 1 112 +M266T2829 M266.0979T2829.2337 266.097887579036 266.075084406137 266.120690751935 2829.23368262014 2828.55661014116 2829.91075509911 2 1 1 1 [M+Na]+ 243.099 80 +M266T3660 M266.1650T3660.1782 266.164985489228 266.154629909726 266.17534106873 3660.17822569082 3657.65169281668 3662.70475856497 2 1 1 1 [2][M]+ [M+K+NH3]+ 210.171 [M+Na+NH3]+ 226.149 [M+Na]+ 243.177 [M+H+NH3]+ 248.131 [M+H]+ 265.155 4 +M267T3659 M267.1571T3659.4012 267.157097266959 267.156667601771 267.157526932148 3659.40123207086 3657.65169281668 3661.15077132505 2 1 1 1 [2][M+1]+ 4 +M268T3659 M268.1621T3659.4012 268.162134654106 268.149981115226 268.174288192986 3659.40123207086 3657.65169281668 3661.15077132505 2 1 1 1 [2][M+2]+ 4 +M269T3857 M269.1526T3857.4411 269.152590189573 269.147849551674 269.157330827473 3857.44112382021 3854.51569330144 3860.36655433897 2 1 1 1 78 +M270T3855 M270.1768T3854.5157 270.176778842134 270.176778842134 270.176778842134 3854.51569330144 3854.51569330144 3854.51569330144 1 1 0 1 49 +M272T3120 M272.1295T3119.8528 272.129489823002 272.127502261076 272.131477384928 3119.85281863003 3117.65355201596 3122.0520852441 2 1 1 1 61 +M272T2738 M272.1230T2737.6865 272.122978023788 272.119705628581 272.126250418996 2737.68649808677 2734.81994860381 2740.55304756972 2 1 1 1 114 +M273T3652 M273.2027T3651.8276 273.202745565007 273.202745565007 273.202745565007 3651.82762984483 3651.82762984483 3651.82762984483 1 0 1 1 218 +M274T2638 M273.9202T2637.6524 273.920181994969 273.920181994969 273.920181994969 2637.65241435597 2637.65241435597 2637.65241435597 1 1 0 1 243 +M278T3188 M278.2754T3188.2085 278.275356903963 278.275356903963 278.275356903963 3188.20847362513 3188.20847362513 3188.20847362513 1 1 0 1 28 +M279T2786 M279.0143T2786.1965 279.01428220873 279.007180751429 279.02138366603 2786.19650166873 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