# HG changeset patch # User lecorguille # Date 1486743087 18000 # Node ID 230f0bc9e792882f0ff4031a5a4a36aa5cd30ce6 # Parent 10176a940ec664c2de0422796376d5cb17851b9b planemo upload commit a634879c0e651eb0eb7b435a107ee40cf30524fa diff -r 10176a940ec6 -r 230f0bc9e792 CAMERA.r --- a/CAMERA.r Wed Feb 01 12:23:07 2017 -0500 +++ b/CAMERA.r Fri Feb 10 11:11:27 2017 -0500 @@ -11,12 +11,12 @@ #pkgs=c("xcms","batch") pkgs=c("parallel","BiocGenerics", "Biobase", "Rcpp", "mzR", "xcms","snow","igraph","CAMERA","multtest","batch") for(p in pkgs) { - suppressPackageStartupMessages(suppressWarnings(library(p, quietly=TRUE, logical.return=TRUE, character.only=TRUE))) - cat(p,"\t",as.character(packageVersion(p)),"\n",sep="") + suppressPackageStartupMessages(suppressWarnings(library(p, quietly=TRUE, logical.return=TRUE, character.only=TRUE))) + cat(p,"\t",as.character(packageVersion(p)),"\n",sep="") } source_local <- function(fname){ argv <- commandArgs(trailingOnly = FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) } -cat("\n\n"); +cat("\n\n"); @@ -34,25 +34,25 @@ #image is an .RData file necessary to use xset variable given by previous tools if (!is.null(listArguments[["image"]])){ - load(listArguments[["image"]]); listArguments[["image"]]=NULL + load(listArguments[["image"]]); listArguments[["image"]]=NULL } if (listArguments[["xfunction"]] %in% c("combinexsAnnos")) { - load(listArguments[["image_pos"]]) - xaP=xa - listOFlistArgumentsP=listOFlistArguments - if (exists("xsAnnotate_object")) xaP=xsAnnotate_object - - diffrepP=NULL - if (exists("diffrep")) diffrepP=diffrep + load(listArguments[["image_pos"]]) + xaP=xa + listOFlistArgumentsP=listOFlistArguments + if (exists("xsAnnotate_object")) xaP=xsAnnotate_object + + diffrepP=NULL + if (exists("diffrep")) diffrepP=diffrep - load(listArguments[["image_neg"]]) - xaN=xa - listOFlistArgumentsN=listOFlistArguments - if (exists("xsAnnotate_object")) xaN=xsAnnotate_object + load(listArguments[["image_neg"]]) + xaN=xa + listOFlistArgumentsN=listOFlistArguments + if (exists("xsAnnotate_object")) xaN=xsAnnotate_object - diffrepN=NULL - if (exists("diffrep")) diffrepN=diffrep + diffrepN=NULL + if (exists("diffrep")) diffrepN=diffrep } @@ -73,26 +73,26 @@ xsetRdataOutput = paste(thefunction,"RData",sep=".") if (!is.null(listArguments[["xsetRdataOutput"]])){ - xsetRdataOutput = listArguments[["xsetRdataOutput"]]; listArguments[["xsetRdataOutput"]]=NULL + xsetRdataOutput = listArguments[["xsetRdataOutput"]]; listArguments[["xsetRdataOutput"]]=NULL } rplotspdf = "Rplots.pdf" if (!is.null(listArguments[["rplotspdf"]])){ - rplotspdf = listArguments[["rplotspdf"]]; listArguments[["rplotspdf"]]=NULL + rplotspdf = listArguments[["rplotspdf"]]; listArguments[["rplotspdf"]]=NULL } dataMatrixOutput = "dataMatrix.tsv" if (!is.null(listArguments[["dataMatrixOutput"]])){ - dataMatrixOutput = listArguments[["dataMatrixOutput"]]; listArguments[["dataMatrixOutput"]]=NULL + dataMatrixOutput = listArguments[["dataMatrixOutput"]]; listArguments[["dataMatrixOutput"]]=NULL } variableMetadataOutput = "variableMetadata.tsv" if (!is.null(listArguments[["variableMetadataOutput"]])){ - variableMetadataOutput = listArguments[["variableMetadataOutput"]]; listArguments[["variableMetadataOutput"]]=NULL + variableMetadataOutput = listArguments[["variableMetadataOutput"]]; listArguments[["variableMetadataOutput"]]=NULL } if (!is.null(listArguments[["new_file_path"]])){ - new_file_path = listArguments[["new_file_path"]]; listArguments[["new_file_path"]]=NULL + new_file_path = listArguments[["new_file_path"]]; listArguments[["new_file_path"]]=NULL } #Import the different functions @@ -101,39 +101,67 @@ #necessary to unzip .zip file uploaded to Galaxy #thanks to .zip file it's possible to upload many file as the same time conserving the tree hierarchy of directories +if (!is.null(listArguments[["zipfile"]])){ + zipfile= listArguments[["zipfile"]]; listArguments[["zipfile"]]=NULL +} -if (!is.null(listArguments[["zipfile"]])){ - zipfile= listArguments[["zipfile"]]; listArguments[["zipfile"]]=NULL +if (!is.null(listArguments[["singlefile_galaxyPath"]])){ + singlefile_galaxyPaths = unlist(strsplit(listArguments[["singlefile_galaxyPath"]],",")); listArguments[["singlefile_galaxyPath"]]=NULL + singlefile_sampleNames = unlist(strsplit(listArguments[["singlefile_sampleName"]],",")); listArguments[["singlefile_sampleName"]]=NULL + + singlefile=NULL + for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) { + singlefile_galaxyPath=singlefile_galaxyPaths[singlefile_galaxyPath_i] + singlefile_sampleName=singlefile_sampleNames[singlefile_galaxyPath_i] + singlefile[[singlefile_sampleName]] = singlefile_galaxyPath + } } # We unzip automatically the chromatograms from the zip files. if (thefunction %in% c("annotatediff")) { - if(exists("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) - } + if(exists("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) + } - #unzip - suppressWarnings(unzip(zipfile, unzip="unzip")) + file.symlink(singlefile_galaxyPath,singlefile_sampleName) + } + directory = "." + - #get the directory name - filesInZip=unzip(zipfile, list=T); - directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); - directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] - directory = "." - if (length(directories) == 1) directory = directories - - cat("files_root_directory\t",directory,"\n") - } + } + if(exists("zipfile") && (zipfile!="")) { + if(!file.exists(zipfile)){ + error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!") + print(error_message) + stop(error_message) + } + + #list all file in the zip file + #zip_files=unzip(zipfile,list=T)[,"Name"] + + #unzip + suppressWarnings(unzip(zipfile, unzip="unzip")) + + #get the directory name + filesInZip=unzip(zipfile, list=T); + directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); + directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] + directory = "." + if (length(directories) == 1) directory = directories + + cat("files_root_directory\t",directory,"\n") + + } } - #addition of xset object to the list of arguments in the first position if (exists("xset") != 0){ - listArguments=append(list(xset), listArguments) + listArguments=append(list(xset), listArguments) } cat("\n\n") @@ -149,18 +177,25 @@ if (thefunction %in% c("annotatediff")) { - results_list=annotatediff(xset=xset,listArguments=listArguments,variableMetadataOutput=variableMetadataOutput,dataMatrixOutput=dataMatrixOutput,new_file_path=new_file_path) - xa=results_list[["xa"]] - diffrep=results_list[["diffrep"]] - variableMetadata=results_list[["variableMetadata"]] + results_list=annotatediff(xset=xset,listArguments=listArguments,variableMetadataOutput=variableMetadataOutput,dataMatrixOutput=dataMatrixOutput,new_file_path=new_file_path) + xa=results_list[["xa"]] + diffrep=results_list[["diffrep"]] + variableMetadata=results_list[["variableMetadata"]] - cat("\n\n") - cat("\tXSET OBJECT INFO\n") - print(xa) + cat("\n\n") + cat("\tXSET OBJECT INFO\n") + print(xa) } if (thefunction %in% c("combinexsAnnos")) { - cAnnot=combinexsAnnos_function(xaP=xaP,xaN=xaN,listOFlistArgumentsP=listOFlistArgumentsP,listOFlistArgumentsN=listOFlistArgumentsN,diffrepP=diffrepP,diffrepN=diffrepN,convert_param=listArguments[["convert_param"]],pos=listArguments[["pos"]],tol=listArguments[["tol"]],ruleset=listArguments[["ruleset"]],keep_meta=listArguments[["keep_meta"]],variableMetadataOutput=variableMetadataOutput) + cAnnot=combinexsAnnos_function( + xaP=xaP,xaN=xaN, + listOFlistArgumentsP=listOFlistArgumentsP,listOFlistArgumentsN=listOFlistArgumentsN, + diffrepP=diffrepP,diffrepN=diffrepN, + pos=listArguments[["pos"]],tol=listArguments[["tol"]],ruleset=listArguments[["ruleset"]],keep_meta=listArguments[["keep_meta"]], + intval=listArguments[["intval"]], convertRTMinute=listArguments[["convertRTMinute"]], numDigitsMZ=listArguments[["numDigitsMZ"]], numDigitsRT=listArguments[["numDigitsRT"]], + variableMetadataOutput=variableMetadataOutput + ) } dev.off() diff -r 10176a940ec6 -r 230f0bc9e792 README.rst --- a/README.rst Wed Feb 01 12:23:07 2017 -0500 +++ b/README.rst Fri Feb 10 11:11:27 2017 -0500 @@ -2,6 +2,19 @@ Changelog/News -------------- +**Version 2.2.0 - 03/02/2017** + +- BUGFIX: the diffreport ids didn't convert the rt in minute as the other export + +- UPDATE: the settings (digits, convertion in minutes) of the identifiants will no longer modify the native one. Because we want to be conservative and because it can be dangerous for the data integrity during a futur merge of the table, we decide to put those customization in a new column namecustom within the variableMetadata. + +- IMPROVEMENT: add the possibility to set the MZ digit within the identifiants + +- IMPROVEMENT: add the possibility to use defined ruleset + +- IMPROVEMENT: CAMERA.annotate is now compatible with merged individual data from xcms.xcmsSet + + **Version 2.1.5 - 21/04/2016** - UPGRADE: upgrate the CAMERA version from 1.22.0 to 1.26.0 @@ -34,14 +47,3 @@ - IMPROVEMENT: parameter labels have changed to facilitate their reading. - UPDATE: merged with annotateDiffreport. Some parameters are dedicated to experiences with several conditions - - - -Test Status ------------ - -Planemo test using conda: passed - -Planemo test using source env.sh: passed - -Planemo shed_test : passed diff -r 10176a940ec6 -r 230f0bc9e792 abims_CAMERA_annotateDiffreport.xml --- a/abims_CAMERA_annotateDiffreport.xml Wed Feb 01 12:23:07 2017 -0500 +++ b/abims_CAMERA_annotateDiffreport.xml Fri Feb 10 11:11:27 2017 -0500 @@ -1,7 +1,7 @@ - + CAMERA annotate function. Returns annotation results (isotope peaks, adducts and fragments) and a diffreport if more than one condition. - + macros.xml @@ -11,55 +11,57 @@ - - + + - - - @@ -67,14 +69,8 @@ - - - - - - + - @@ -84,7 +80,7 @@ - + @@ -94,19 +90,31 @@ - - - + + + + + + + + + + + + + + - + - - + + + - + @@ -115,8 +123,8 @@ - - + + @@ -124,8 +132,8 @@ - - + + @@ -137,11 +145,11 @@ - + - + - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + @@ -188,36 +238,91 @@ + + + + + + + + + + + + + + + + + + - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + - - - + + + **200** | eicwidth -> **200 (default)** - + Output files ------------ @@ -386,7 +491,7 @@ .. image:: annotatediffreport_dataMatrix.png -**Example of a part of xset.annotate.variableMetadata.tsv output** +**Example of a part of xset.annotate.variableMetadata.tsv output** .. image:: annotatediffreport_variableMetadata.png @@ -396,9 +501,22 @@ Changelog/News -------------- +**Version 2.2.0 - 03/02/2017** + +- BUGFIX: the diffreport ids didn't convert the rt in minute as the other export + +- UPDATE: the settings (digits, convertion in minutes) of the identifiants will no longer modify the native one. Because we want to be conservative and because it can be dangerous for the data integrity during a futur merge of the table, we decide to put those customization in a new column namecustom within the variableMetadata. + +- IMPROVEMENT: add the possibility to set the MZ digit within the identifiants + +- IMPROVEMENT: add the possibility to use defined ruleset + +- IMPROVEMENT: CAMERA.annotate is now compatible with merged individual data from xcms.xcmsSet + + **Version 2.1.5 - 21/04/2016** -- UPGRADE: upgrate the CAMERA version from 1.22.0 to 1.26.0 +- UPGRADE: upgrade the CAMERA version from 1.22.0 to 1.26.0 **Version 2.1.4 - 18/04/2016** @@ -437,5 +555,3 @@ - - diff -r 10176a940ec6 -r 230f0bc9e792 lib.r --- a/lib.r Wed Feb 01 12:23:07 2017 -0500 +++ b/lib.r Fri Feb 10 11:11:27 2017 -0500 @@ -1,188 +1,225 @@ # lib.r version="2.2.1" +#@author G. Le Corguille #The function create a pdf from the different png generated by diffreport diffreport_png2pdf <- function(filebase, new_file_path) { - pdfEicOutput = paste(new_file_path,filebase,"-eic_visible_pdf",sep="") - pdfBoxOutput = paste(new_file_path,filebase,"-box_visible_pdf",sep="") + pdfEicOutput = paste(new_file_path,filebase,"-eic_visible_pdf",sep="") + pdfBoxOutput = paste(new_file_path,filebase,"-box_visible_pdf",sep="") + + system(paste("gm convert ",filebase,"_eic/*.png ",filebase,"_eic.pdf",sep="")) + system(paste("gm convert ",filebase,"_box/*.png ",filebase,"_box.pdf",sep="")) + + file.copy(paste(filebase,"_eic.pdf",sep=""), pdfEicOutput) + file.copy(paste(filebase,"_box.pdf",sep=""), pdfBoxOutput) +} - system(paste("gm convert ",filebase,"_eic/*.png ",filebase,"_eic.pdf",sep="")) - system(paste("gm convert ",filebase,"_box/*.png ",filebase,"_box.pdf",sep="")) +#@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) +} - file.copy(paste(filebase,"_eic.pdf",sep=""), pdfEicOutput) - file.copy(paste(filebase,"_box.pdf",sep=""), pdfBoxOutput) +#@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, listArguments=listArguments, variableMetadataOutput="variableMetadata.tsv", dataMatrixOutput="dataMatrix.tsv",new_file_path=NULL) { - # Resolve the bug with x11, with the function png - options(bitmapType='cairo') + # Resolve the bug with x11, with the function png + options(bitmapType='cairo') + + #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. + res=try(is.null(xset@filled)) - #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. - res=try(is.null(xset@filled)) + # ------ annot ------- + listArguments[["calcCiS"]]=as.logical(listArguments[["calcCiS"]]) + listArguments[["calcIso"]]=as.logical(listArguments[["calcIso"]]) + listArguments[["calcCaS"]]=as.logical(listArguments[["calcCaS"]]) - # ------ annot ------- - listArguments[["calcCiS"]]=as.logical(listArguments[["calcCiS"]]) - listArguments[["calcIso"]]=as.logical(listArguments[["calcIso"]]) - listArguments[["calcCaS"]]=as.logical(listArguments[["calcCaS"]]) + # common parameters + listArguments4annotate = list(object=xset, + nSlaves=listArguments[["nSlaves"]],sigma=listArguments[["sigma"]],perfwhm=listArguments[["perfwhm"]], + maxcharge=listArguments[["maxcharge"]],maxiso=listArguments[["maxiso"]],minfrac=listArguments[["minfrac"]], + ppm=listArguments[["ppm"]],mzabs=listArguments[["mzabs"]],quick=listArguments[["quick"]], + polarity=listArguments[["polarity"]],max_peaks=listArguments[["max_peaks"]],intval=listArguments[["intval"]]) - #graphMethod parameter bugs where this parameter is not defined in quick=true - if(listArguments[["quick"]]==TRUE) { - xa= annotate(object=xset,nSlaves=1,sigma=listArguments[["sigma"]],perfwhm=listArguments[["perfwhm"]],maxcharge=listArguments[["maxcharge"]],maxiso=listArguments[["maxiso"]],minfrac=listArguments[["minfrac"]],ppm=listArguments[["ppm"]],mzabs=listArguments[["mzabs"]],quick=listArguments[["quick"]],polarity=listArguments[["polarity"]],max_peaks=listArguments[["max_peaks"]],intval=listArguments[["intval"]]) - } - else { - xa= annotate(object=xset,nSlaves=1,sigma=listArguments[["sigma"]],perfwhm=listArguments[["perfwhm"]],graphMethod=listArguments[["graphMethod"]],cor_eic_th=listArguments[["cor_eic_th"]],pval=listArguments[["pval"]],calcCiS=listArguments[["calcCiS"]],calcIso=listArguments[["calcIso"]],calcCaS=listArguments[["calcCaS"]],multiplier=listArguments[["multiplier"]],maxcharge=listArguments[["maxcharge"]],maxiso=listArguments[["maxiso"]],minfrac=listArguments[["minfrac"]],ppm=listArguments[["ppm"]],mzabs=listArguments[["mzabs"]],quick=listArguments[["quick"]],polarity=listArguments[["polarity"]],max_peaks=listArguments[["max_peaks"]],intval=listArguments[["intval"]]) + # quick == FALSE + if(listArguments[["quick"]]==FALSE) { + listArguments4annotate = append(listArguments4annotate, + list(graphMethod=listArguments[["graphMethod"]],cor_eic_th=listArguments[["cor_eic_th"]],pval=listArguments[["pval"]], + calcCiS=listArguments[["calcCiS"]],calcIso=listArguments[["calcIso"]],calcCaS=listArguments[["calcCaS"]])) + # no ruleset + if (!is.null(listArguments[["multiplier"]])) { + listArguments4annotate = append(listArguments4annotate, + list(multiplier=listArguments[["multiplier"]])) + } + # ruleset + else { + rulset=read.table(listArguments[["rules"]], h=T, sep=";") + if (ncol(rulset) < 4) rulset=read.table(listArguments[["rules"]], h=T, sep="\t") + if (ncol(rulset) < 4) rulset=read.table(listArguments[["rules"]], h=T, sep=",") + if (ncol(rulset) < 4) { + error_message="Your ruleset file seems not well formatted. The column separators accepted are ; , and tabulation" + print(error_message) + stop(error_message) + } - } - peakList=getPeaklist(xa,intval=listArguments[["intval"]]) - peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); + listArguments4annotate = append(listArguments4annotate, + list(rules=rulset)) + } + } - # --- Multi condition : diffreport --- - diffrep=NULL - if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))>=2) { + # launch annotate + xa = do.call("annotate", listArguments4annotate) + peakList=getPeaklist(xa,intval=listArguments[["intval"]]) + peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); + + # --- dataMatrix --- + dataMatrix = peakList[,(make.names(colnames(peakList)) %in% c("name", make.names(sampnames(xa@xcmsSet))))] + write.table(dataMatrix, sep="\t", quote=FALSE, row.names=FALSE, file=dataMatrixOutput) + + + # --- Multi condition : diffreport --- + diffrep=NULL + if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))>=2) { #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. res=try(is.null(xset@filled)) classes=levels(sampclass(xset)) x=1:(length(classes)-1) for (i in seq(along=x) ) { - y=1:(length(classes)) - for (n in seq(along=y)){ - if(i+n <= length(classes)){ - filebase=paste(classes[i],class2=classes[i+n],sep="-vs-") + y=1:(length(classes)) + for (n in seq(along=y)){ + if(i+n <= length(classes)){ + filebase=paste(classes[i],class2=classes[i+n],sep="-vs-") + + diffrep=diffreport(object=xset,class1=classes[i],class2=classes[i+n],filebase=filebase,eicmax=listArguments[["eicmax"]],eicwidth=listArguments[["eicwidth"]],sortpval=TRUE,value=listArguments[["value"]],h=listArguments[["h"]],w=listArguments[["w"]],mzdec=listArguments[["mzdec"]]) - diffrep=diffreport(object=xset,class1=classes[i],class2=classes[i+n],filebase=filebase,eicmax=listArguments[["eicmax"]],eicwidth=listArguments[["eicwidth"]],sortpval=TRUE,value=listArguments[["value"]],h=listArguments[["h"]],w=listArguments[["w"]],mzdec=listArguments[["mzdec"]]) - #combines results - diffreportTSV=merge(peakList, diffrep[,c("name","fold","tstat","pvalue")], by.x="name", by.y="name", sort=F) - diffreportTSV=cbind(diffreportTSV[,!(colnames(diffreportTSV) %in% c(sampnames(xa@xcmsSet)))],diffreportTSV[,(colnames(diffreportTSV) %in% c(sampnames(xa@xcmsSet)))]) + diffrepOri = diffrep + + # renamming of the column rtmed to rt to fit with camera peaklist function output + colnames(diffrep)[colnames(diffrep)=="rtmed"] <- "rt" + colnames(diffrep)[colnames(diffrep)=="mzmed"] <- "mz" + + # combines results and reorder columns + diffrep = merge(peakList, diffrep[,c("name","fold","tstat","pvalue")], by.x="name", by.y="name", sort=F) + diffrep = cbind(diffrep[,!(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))],diffrep[,(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))]) - if(listArguments[["sortpval"]]){ - diffreportTSV=diffreportTSV[order(diffreportTSV$pvalue), ] - } - - if (listArguments[["convert_param"]]){ - #converting the retention times (seconds) into minutes - diffreportTSV$rt=diffreportTSV$rt/60;diffreportTSV$rtmin=diffreportTSV$rtmin/60; diffreportTSV$rtmax=diffreportTSV$rtmax/60; - } - write.table(diffreportTSV, sep="\t", quote=FALSE, row.names=FALSE, file=paste(new_file_path,filebase,"-tabular_visible_tabular",sep="")) + diffrep = RTSecondToMinute(diffrep, listArguments[["convertRTMinute"]]) + diffrep = formatIonIdentifiers(diffrep, numDigitsRT=listArguments[["numDigitsRT"]], numDigitsMZ=listArguments[["numDigitsMZ"]]) + + if(listArguments[["sortpval"]]){ + diffrep=diffrep[order(diffrep$pvalue), ] + } - if (listArguments[["eicmax"]] != 0) { - diffreport_png2pdf(filebase, new_file_path) - } + write.table(diffrep, sep="\t", quote=FALSE, row.names=FALSE, file=paste(new_file_path,filebase,"-tabular_visible_tabular",sep="")) + + if (listArguments[["eicmax"]] != 0) { + diffreport_png2pdf(filebase, new_file_path) + } + } } - } + } } - } - - - # --- variableMetadata --- - variableMetadata=peakList[,!(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] - # if we have 2 conditions, we keep stat of diffrep - if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))==2) { - variableMetadata = merge(variableMetadata, diffrep[,c("name","fold","tstat","pvalue")],by.x="name", by.y="name", sort=F) - if(exists("listArguments[[\"sortpval\"]]")){ - variableMetadata=variableMetadata[order(variableMetadata$pvalue), ] + # --- variableMetadata --- + variableMetadata=peakList[,!(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] + variableMetadata = RTSecondToMinute(variableMetadata, listArguments[["convertRTMinute"]]) + variableMetadata = formatIonIdentifiers(variableMetadata, numDigitsRT=listArguments[["numDigitsRT"]], numDigitsMZ=listArguments[["numDigitsMZ"]]) + # if we have 2 conditions, we keep stat of diffrep + if (!is.null(listArguments[["runDiffreport"]]) & nlevels(sampclass(xset))==2) { + variableMetadata = merge(variableMetadata, diffrep[,c("name","fold","tstat","pvalue")],by.x="name", by.y="name", sort=F) + if(exists("listArguments[[\"sortpval\"]]")){ + variableMetadata=variableMetadata[order(variableMetadata$pvalue), ] + } } - } - variableMetadataOri=variableMetadata - if (listArguments[["convert_param"]]){ - #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; - } - #Transform metabolites name - variableMetadata$name= paste("M",round(variableMetadata$mz,digits=listArguments[["num_digits"]]),"T",round(variableMetadata$rt),sep="") - write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput) + variableMetadataOri=variableMetadata + write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput) - # --- dataMatrix --- - dataMatrix = peakList[,(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] - dataMatrix=cbind(peakList$name,dataMatrix); colnames(dataMatrix)[1] = c("name"); - - if (listArguments[["convert_param"]]){ - #converting the retention times (seconds) into minutes - print("converting the retention times into minutes in the dataMatrix ids") - peakList$rt=peakList$rt/60 - } - dataMatrix$name= paste("M",round(peakList$mz,digits=listArguments[["num_digits"]]),"T",round(peakList$rt),sep="") - write.table(dataMatrix, sep="\t", quote=FALSE, row.names=FALSE, file=dataMatrixOutput) - - return(list("xa"=xa,"diffrep"=diffrep,"variableMetadata"=variableMetadataOri)); + return(list("xa"=xa,"diffrep"=diffrepOri,"variableMetadata"=variableMetadataOri)); } -combinexsAnnos_function <- function(xaP, xaN, listOFlistArgumentsP,listOFlistArgumentsN, diffrepP=NULL,diffrepN=NULL,convert_param=FALSE,pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, variableMetadataOutput="variableMetadata.tsv"){ +combinexsAnnos_function <- function(xaP, xaN, listOFlistArgumentsP,listOFlistArgumentsN, diffrepP=NULL,diffrepN=NULL,pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, intval="into", convertRTMinute=F, numDigitsMZ=0, numDigitsRT=0, variableMetadataOutput="variableMetadata.tsv"){ - #Load the two Rdata to extract the xset objects from positive and negative mode - cat("\tObject xset from positive mode\n") - print(xaP) - cat("\n") + #Load the two Rdata to extract the xset objects from positive and negative mode + cat("\tObject xset from positive mode\n") + print(xaP) + cat("\n") + + cat("\tObject xset from negative mode\n") + print(xaN) + cat("\n") - cat("\tObject xset from negative mode\n") - print(xaN) - cat("\n") - - cat("\n") - cat("\tCombining...\n") - #Convert the string to numeric for creating matrix - row=as.numeric(strsplit(ruleset,",")[[1]][1]) - column=as.numeric(strsplit(ruleset,",")[[1]][2]) - ruleset=cbind(row,column) - #Test if the file comes from an older version tool - if ((!is.null(xaP)) & (!is.null(xaN))) { - #Launch the combinexsannos function from CAMERA - cAnnot=combinexsAnnos(xaP, xaN,pos=pos,tol=tol,ruleset=ruleset) - } else { - stop("You must relauch the CAMERA.annotate step with the lastest version.") - } - - + cat("\n") + cat("\tCombining...\n") + #Convert the string to numeric for creating matrix + row=as.numeric(strsplit(ruleset,",")[[1]][1]) + column=as.numeric(strsplit(ruleset,",")[[1]][2]) + ruleset=cbind(row,column) + #Test if the file comes from an older version tool + if ((!is.null(xaP)) & (!is.null(xaN))) { + #Launch the combinexsannos function from CAMERA + cAnnot=combinexsAnnos(xaP, xaN,pos=pos,tol=tol,ruleset=ruleset) + } else { + stop("You must relauch the CAMERA.annotate step with the lastest version.") + } - if(pos){ - xa=xaP - listOFlistArgumentsP=listOFlistArguments - mode="neg. Mode" - } else { - xa=xaN - listOFlistArgumentsN=listOFlistArguments - mode="pos. Mode" - } - intval = "into"; for (steps in names(listOFlistArguments)) { if (!is.null(listOFlistArguments[[steps]]$intval)) intval = listOFlistArguments[[steps]]$intval } - peakList=getPeaklist(xa,intval=intval) - 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)))] + if(pos){ + xa=xaP + listOFlistArgumentsP=listOFlistArguments + mode="neg. Mode" + } else { + xa=xaN + listOFlistArgumentsN=listOFlistArguments + mode="pos. Mode" + } + + peakList=getPeaklist(xa,intval=intval) + 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="") - #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 = 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"); - #If the user want to convert the retention times (seconds) into minutes. - if (listArguments[["convert_param"]]){ - #converting the retention times (seconds) into minutes - cat("\tConverting the retention times into minutes\n") - variableMetadata$rtmed=cAnnot$rt/60; variableMetadata$rtmin=cAnnot$rtmin/60; variableMetadata$rtmax=cAnnot$rtmax/60; - } + 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); + #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); } diff -r 10176a940ec6 -r 230f0bc9e792 macros.xml --- a/macros.xml Wed Feb 01 12:23:07 2017 -0500 +++ b/macros.xml Fri Feb 10 11:11:27 2017 -0500 @@ -19,33 +19,68 @@ LANG=C Rscript $__tool_directory__/CAMERA.r - + - - #if $zipfile_load_conditional.zipfile_load_select == "yes": - #if $zipfile_load_conditional.zip_file: - zipfile $zipfile_load_conditional.zip_file + + #if $file_load_conditional.file_load_select == "yes": + #if $file_load_conditional.inputs.input == "zip_file": + zipfile '$file_load_conditional.inputs.zip_file' + #else + #set singlefile_galaxyPath = ','.join( [ str( $single_file ) for $single_file in $file_load_conditional.inputs.single_file ] ) + #set singlefile_sampleName = ','.join( [ str( $single_file.name ) for $single_file in $file_load_conditional.inputs.single_file ] ) + + singlefile_galaxyPath '$singlefile_galaxyPath' singlefile_sampleName '$singlefile_sampleName' #end if - #end if + #end if - - - + + + + - + - + + + + + + + + + + + + - + + + convertRTMinute $convertRTMinute + numDigitsMZ $numDigitsMZ + numDigitsRT $numDigitsRT + intval $intval + + + + + + + + + + + + + .. class:: infomark -**Authors** Colin A. Smith csmith@scripps.edu, Ralf Tautenhahn rtautenh@gmail.com, Steffen Neumann sneumann@ipb-halle.de, Paul Benton hpaul.benton08@imperial.ac.uk and Christopher Conley cjconley@ucdavis.edu +**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 diff -r 10176a940ec6 -r 230f0bc9e792 test-data/CASMI_extended_NEG_rules.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CASMI_extended_NEG_rules.csv Fri Feb 10 11:11:27 2017 -0500 @@ -0,0 +1,111 @@ +"name","nmol","charge","massdiff","oidscore","quasi","ips" +"[M-H]-",1,-1,-1.007276,1,1,1 +"[M-2H]2-",1,-2,-2.014552,2,0,1 +"[M-3H]3-",1,-3,-3.021828,3,0,1 +"[M-2H+Na]-",1,-1,20.974666,4,0,0.25 +"[M-H+Cl]2-",1,-2,33.962126,5,0,1 +"[M-2H+K]-",1,-1,36.948606,6,0,0.25 +"[M+Cl]-",1,-1,34.969402,7,1,1 +"[M+2Cl]2-",1,-2,69.938804,8,0,1 +"[2M-H]-",2,-1,-1.007276,1,0,0.5 +"[2M-2H]2-",2,-2,-2.014552,2,0,0.5 +"[2M-3H]3-",2,-3,-3.021828,3,0,0.5 +"[2M-2H+Na]-",2,-1,20.974666,4,0,0.25 +"[2M-H+Cl]2-",2,-2,33.962126,5,0,0.5 +"[2M-2H+K]-",2,-1,36.948606,6,0,0.25 +"[2M+Cl]-",2,-1,34.969402,7,0,0.5 +"[2M+2Cl]2-",2,-2,69.938804,8,0,0.5 +"[3M-H]-",3,-1,-1.007276,1,0,0.5 +"[3M-2H]2-",3,-2,-2.014552,2,0,0.5 +"[3M-3H]3-",3,-3,-3.021828,3,0,0.5 +"[3M-2H+Na]-",3,-1,20.974666,4,0,0.25 +"[3M-H+Cl]2-",3,-2,33.962126,5,0,0.5 +"[3M-2H+K]-",3,-1,36.948606,6,0,0.25 +"[3M+Cl]-",3,-1,34.969402,7,0,0.5 +"[3M+2Cl]2-",3,-2,69.938804,8,0,0.5 +"[M+Cl+NaCOOH]-",1,-1,102.956842,9,0,0.5 +"[M-H+NaCOOH]-",1,-1,66.980164,10,0,0.5 +"[M+Cl+HCOOH]-",1,-1,80.974872,11,0,0.5 +"[M+HCOO]-",1,-1,44.99765,12,0,1 +"[M+Cl+CF3COOH]-",1,-1,148.962402,13,0,0.5 +"[M-H+CF3COOH]-",1,-1,112.985724,14,0,0.5 +"[M+Cl+NH3]-",1,-1,51.995952,15,0,0.5 +"[M-H+NH3]-",1,-1,16.019274,16,0,0.5 +"[M-H-CH4]-",1,-1,-17.038576,17,0,0.25 +"[M-H-CO]-",1,-1,-29.002176,18,0,0.25 +"[M-H-C2H2O2]-",1,-1,-47.012746,19,0,0.25 +"[M-H-C3H2O3]-",1,-1,-87.007666,20,0,0.25 +"[M-H-C5H8O4]-",1,-1,-133.049536,21,0,0.25 +"[M-H-C6H10O4]-",1,-1,-147.065186,22,0,0.25 +"[M-H-C6H10O5]-",1,-1,-163.060096,23,0,0.25 +"[M-H-C6H8O6]-",1,-1,-177.039366,24,0,0.25 +"[M-H-H2]-",1,-1,-3.02292607,25,0,0.25 +"[M-H-CH2]-",1,-1,-15.02292607,26,0,0.25 +"[M-H-CH3]-",1,-1,-16.030751105,27,0,0.25 +"[M-H-NH3]-",1,-1,-18.033826,28,0,0.25 +"[M-H-H2O]-",1,-1,-19.0178407,29,0,0.25 +"[M-H-H4O2]-",1,-1,-37.0284054,30,0,0.25 +"[M-H-HF]-",1,-1,-21.013504255,31,0,0.25 +"[M-H-C2H2]-",1,-1,-27.02292607,32,0,0.25 +"[M-H-C2H3]-",1,-1,-28.030751105,33,0,0.25 +"[M-H-HCN]-",1,-1,-28.018175037,34,0,0.25 +"[M-H-C2H4]-",1,-1,-29.03857614,35,0,0.25 +"[M-H-C2H6]-",1,-1,-31.05422621,36,0,0.25 +"[M-H-CH2O]-",1,-1,-31.0178407,37,0,0.25 +"[M-H-CH5N]-",1,-1,-32.049475177,38,0,0.25 +"[M-H-CH4O]-",1,-1,-33.03349077,39,0,0.25 +"[M-H-H2S]-",1,-1,-34.99499677,40,0,0.25 +"[M-H-HCl]-",1,-1,-36.983953755,41,0,0.25 +"[M-H-C3H2]-",1,-1,-39.02292607,42,0,0.25 +"[M-H-C2N]-",1,-1,-39.010350002,43,0,0.25 +"[M-H-F2]-",1,-1,-39.00408244,44,0,0.25 +"[M-H-C3H3]-",1,-1,-40.030751105,45,0,0.25 +"[M-H-HC2N]-",1,-1,-40.018175037,46,0,0.25 +"[M-H-C3H4]-",1,-1,-41.03857614,47,0,0.25 +"[M-H-C3H6]-",1,-1,-43.05422621,48,0,0.25 +"[M-H-C2H2O]-",1,-1,-43.0178407,49,0,0.25 +"[M-H-C3H6]-",1,-1,-43.05422621,50,0,0.25 +"[M-H-NCO]-",1,-1,-43.005264632,51,0,0.25 +"[M-H-CN2H2]-",1,-1,-43.029074074,52,0,0.25 +"[M-H-HCNO]-",1,-1,-44.013089667,53,0,0.25 +"[M-H-C2H4O]-",1,-1,-45.03349077,54,0,0.25 +"[M-H-CO2]-",1,-1,-44.99710526,55,0,0.25 +"[M-H-N2O]-",1,-1,-45.008338634,56,0,0.25 +"[M-H-CONH2]-",1,-1,-45.020914702,57,0,0.25 +"[M-H-NC2H7]-",1,-1,-46.065125247,58,0,0.25 +"[M-H-C2H6O]-",1,-1,-47.04914084,59,0,0.25 +"[M-H-NO2]-",1,-1,-47.000179262,60,0,0.25 +"[M-H-CH4S]-",1,-1,-49.01064684,61,0,0.25 +"[M-H-C4H4]-",1,-1,-53.03857614,62,0,0.25 +"[M-H-C2N2]-",1,-1,-53.013424004,63,0,0.25 +"[M-H-C4H6]-",1,-1,-55.05422621,64,0,0.25 +"[M-H-C4H8]-",1,-1,-57.06987628,65,0,0.25 +"[M-H-C3H6O]-",1,-1,-59.04914084,66,0,0.25 +"[M-H-C4H10]-",1,-1,-59.08552635,67,0,0.25 +"[M-H-C2H5NO]-",1,-1,-60.044389807,68,0,0.25 +"[M-H-C3H8O]-",1,-1,-61.06479091,69,0,0.25 +"[M-H-C2H4O2]-",1,-1,-61.0284054,70,0,0.25 +"[M-H-C2H5Cl]-",1,-1,-65.015253895,71,0,0.25 +"[M-H-C5H4]-",1,-1,-65.03857614,72,0,0.25 +"[M-H-SO2]-",1,-1,-64.96917596,73,0,0.25 +"[M-H-C5H8]-",1,-1,-69.06987628,74,0,0.25 +"[M-H-C5H12]-",1,-1,-73.10117642,75,0,0.25 +"[M-H-C3H6O2]-",1,-1,-75.04405547,76,0,0.25 +"[M-H-C4H10O]-",1,-1,-75.08044098,77,0,0.25 +"[M-H-C6H6]-",1,-1,-79.05422621,78,0,0.25 +"[M-H-CS2]-",1,-1,-76.9514174,79,0,0.25 +"[M-H-C5H5N]-",1,-1,-80.049475177,80,0,0.25 +"[M-H-HBr]-",1,-1,-80.933437135,81,0,0.25 +"[M-H-C2F4]-",1,-1,-101.00088888,82,0,0.25 +"[M-H-C2F6]-",1,-1,-138.99769532,83,0,0.25 +"[M-H-C7H6O2]-",1,-1,-123.04405547,84,0,0.25 +"[M-H-HI]-",1,-1,-128.919574035,85,0,0.25 +"[M-H-H6O3]-",1,-1,-55.0389701,87,0,0.25 +"[M-H-H8O4]-",1,-1,-73.0495348,88,0,0.25 +"[M-H-H10O5]-",1,-1,-91.0600995,89,0,0.25 +"[M-H-H12O6]-",1,-1,-109.0706642,90,0,0.25 +"[M-H-H14O7]-",1,-1,-127.0812289,91,0,0.25 +"[M-H-CH6O3]-",1,-1,-67.0389701,93,0,0.25 +"[M-H-CH4O2]-",1,-1,-49.0284054,94,0,0.25 +"[M-H-NaOH]-",1,-1,-40.999783365,95,0,0.25 +"[M-H-KOH]-",1,-1,-56.973723065,96,0,0.25 diff -r 10176a940ec6 -r 230f0bc9e792 test-data/CASMI_extended_POS_rules.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CASMI_extended_POS_rules.csv Fri Feb 10 11:11:27 2017 -0500 @@ -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 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+"[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 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test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.RData Binary file test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks.RData has changed diff -r 10176a940ec6 -r 230f0bc9e792 test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv --- a/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv Wed Feb 01 12:23:07 2017 -0500 +++ b/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv Fri Feb 10 11:11:27 2017 -0500 @@ -182,7 +182,7 @@ M212T3941 0 0 1197.22500000004 0 M212T3970 155.689673877202 0 838.732800000007 0 M212T3804 0 0 1062.49919999995 0 -M213T3904 0 1230.08999999997 0 0 +M213T3904_1 0 1230.08999999997 0 0 M213T4087 0 0 0 1056.24000000001 M213T3699 0 0 0 2142.48500000007 M213T3793 0 3184.77499999996 0 0 @@ -190,7 +190,7 @@ M213T2688 0 5023.65000000018 0 0 M213T3487 8261.63499999989 0 0 0 M213T4135 1010.12467927487 172.279374858226 0 1228.52499999999 -M213T3904 1081.29983333335 0 700.103750256462 1711.00602968181 +M213T3904_2 1081.29983333335 0 700.103750256462 1711.00602968181 M213T2866 0 9848.54499999999 0 0 M213T3283 0 5371.08000000019 1374.37696617401 1789.50584149986 M213T3836 536.790799509607 0 419.296573102181 5720.0750000002 @@ -335,13 +335,13 @@ M223T3313 0 3240.70080000003 0 0 M224T4048 0 779.370000000007 0 118.093822218595 M224T4012 0 0 1216.00499999997 0 -M224T3097 0 4964.18000000017 0 0 +M224T3097_1 0 4964.18000000017 0 0 M224T3165 0 2834.21499999993 0 1599.39813285254 M224T3761 784.00195025327 2252.86262342991 2904.40800000005 0 M224T2739 7904.81499999989 0 0 0 M224T2979 16924.983409091 0 6208.83004073805 1743.57335870174 M224T2954 4743.51500000016 0 0 1737.19023073431 -M224T3097 0 0 0 6100.36999999992 +M224T3097_2 0 0 0 6100.36999999992 M224T2909 1439.22939638862 0 5973.60500000021 0 M224T3052 0 0 4151.94500000015 1483.25818381136 M224T3074 0 3954.75500000014 0 0 @@ -796,7 +796,7 @@ M254T3082 10735.4354696213 10226.6214999999 5000.92016733439 1456.89586045183 M254T3528 0 2067.36499999997 0 0 M254T3960 587.860834853306 196.225263914304 0 1854.52499999999 -M254T3902 323.145865665311 0 0 1369.37500000005 +M254T3902_1 323.145865665311 0 0 1369.37500000005 M254T2927 0 6479.09999999985 0 0 M254T3379 0 4134.39975000008 962.466461446885 0 M254T3261 10767.7820000002 0 0 0 @@ -813,7 +813,7 @@ M254T2804 0 5123.80999999995 1490.36357498886 2132.64652048757 M254T3277 12377.5850000004 18560.9823750003 9588.74205405444 0 M254T4105 0 959.345000000033 0 243.426297233091 -M254T3902 524.652370000034 1727.2058439476 312.233942059826 1846.60923076924 +M254T3902_2 524.652370000034 1727.2058439476 312.233942059826 1846.60923076924 M255T3929 2021.97999999995 0 0 0 M255T4074 294.557048935163 0 2408.27849999992 0 M255T4111 1197.45059631817 0 0 2250.2645714287 @@ -1150,9 +1150,9 @@ M276T3077 0 6451.9060000001 0 0 M276T3716 0 3369.20577777774 0 0 M276T3765 0 1311.46999999997 234.428194546826 1833.9984450473 -M276T3867 113.552433065314 2896.81499999999 0 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89770.4875909093 +M310T3461_2 72928.5388695646 9060.4834167398 43575.164528626 89770.4875909093 M310T3484 9991.07390724506 43590.0440000006 8651.98130329359 21231.974486064 M310T2522 0 0 0 5998.64499999992 M310T2584 0 2560.33999999994 4509.75360000004 6593.34499999991 @@ -1977,7 +1977,7 @@ M323T3910 1294.54365263385 3196.68264006145 3444.34490000008 0 M323T3351 790.706305477901 893.615000000031 0 0 M323T4059 0 1408.5 0 138.14096421908 -M324T2708 886.898519467729 7570.50239999963 0 5010.48960000004 +M324T2708_1 886.898519467729 7570.50239999963 0 5010.48960000004 M324T2548 0 4738.81999999989 0 0 M324T3403 2882.7300000001 0 0 0 M324T3864 6940.03583333309 744.152140115584 764.738353381706 0 @@ -1989,7 +1989,7 @@ M324T3275 96515.1150000001 297973.981565215 14824.7217836834 51342.4320074193 M324T3843 13767.9298890367 8419.29447117297 18283.2459444447 2691.76202979372 M324T2893 0 5033.03999999993 1516.04933069394 7934.28193639303 -M324T2708 8608.04205037682 13381.9078095238 5331.84390278199 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230f0bc9e792 test-data/ko16.CDF Binary file test-data/ko16.CDF has changed diff -r 10176a940ec6 -r 230f0bc9e792 test-data/wt15.CDF Binary file test-data/wt15.CDF has changed diff -r 10176a940ec6 -r 230f0bc9e792 test-data/wt16.CDF Binary file test-data/wt16.CDF has changed diff -r 10176a940ec6 -r 230f0bc9e792 tool_dependencies.xml --- a/tool_dependencies.xml Wed Feb 01 12:23:07 2017 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,12 +0,0 @@ - - - - - - - - - - - -