Mercurial > repos > workflow4metabolomics > camera_annotate
changeset 0:085246379684 draft default tip
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CAMERA_annotateDiffreport.r Wed Mar 18 10:34:05 2020 +0000 @@ -0,0 +1,79 @@ +#!/usr/bin/env Rscript + +# ----- PACKAGE ----- +cat("\tSESSION INFO\n") + +#Import the different functions +source_local <- function(fname){ argv <- commandArgs(trailingOnly=FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep="/")) } +source_local("lib.r") + +pkgs=c("CAMERA","multtest","batch") +loadAndDisplayPackages(pkgs) +cat("\n\n"); + +# ----- ARGUMENTS ----- +cat("\tARGUMENTS INFO\n") + +args = parseCommandArgs(evaluate=FALSE) #interpretation of arguments given in command line as an R list of objects +write.table(as.matrix(args), col.names=F, quote=F, sep='\t') + +cat("\n\n"); + + +# ----- PROCESSING INFILE ----- +cat("\tINFILE PROCESSING INFO\n") + +#image is an .RData file necessary to use xset variable given by previous tools +load(args$image); args$image=NULL + +cat("\n\n") + + +# ----- ARGUMENTS PROCESSING ----- +cat("\tARGUMENTS PROCESSING INFO\n") + +# Save arguments to generate a report +if (!exists("listOFargs")) listOFargs=list() +listOFargs[[format(Sys.time(), "%y%m%d-%H:%M:%S_annotatediff")]] = args + +# We unzip automatically the chromatograms from the zip files. +if (!exists("zipfile")) zipfile=NULL +if (!exists("singlefile")) singlefile=NULL +rawFilePath = getRawfilePathFromArguments(singlefile, zipfile, args) +zipfile = rawFilePath$zipfile +singlefile = rawFilePath$singlefile +args = rawFilePath$args +directory = retrieveRawfileInTheWorkingDirectory(singlefile, zipfile) + + +# Because so far CAMERA isn't compatible with the new XCMSnExp object +if (exists("xdata")){ + xset <- getxcmsSetObject(xdata) +} + +cat("\n\n") + + +# ----- PROCESSING INFO ----- +cat("\tMAIN PROCESSING INFO\n") + +results_list=annotatediff(xset=xset,args=args,variableMetadataOutput="variableMetadata.tsv") +xa=results_list$xa +diffrep=results_list$diffrep +variableMetadata=results_list$variableMetadata + +cat("\n\n") + +# ----- EXPORT ----- + +cat("\tXSET OBJECT INFO\n") +print(xa) +cat("\n\n") + +#saving R data in .Rdata file to save the variables used in the present tool +objects2save = c("xa","variableMetadata","diffrep","cAnnot","listOFargs","zipfile","singlefile") +save(list=objects2save[objects2save %in% ls()], file="annotatediff.RData") + +cat("\n\n") + +cat("\tDONE\n")
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.rst Wed Mar 18 10:34:05 2020 +0000 @@ -0,0 +1,83 @@ + +Changelog/News +-------------- + +**Version 2.2.5+camera1.42.0+galaxy1 - 09/03/2020** + +- BUGFIX: Fix the zip export of the pictures (eic and boxplot) + +**Version 2.2.5+camera1.42.0 - 13/02/2020** + +- UPGRADE: upgrade the xcms version from 3.0.0 to 1.42.0 (see CAMERA News_) + +**Version 2.2.5 - 09/04/2019** + +- NEW: zip export are back for pictures (eic and boxplot) and diffreport tables + +- UPGRADE: upgrade the CAMERA version from 1.34.0 to 1.38.1 (see CAMERA News_) + +- UPGRADE: refactoring of internal code + +**Version 2.2.4 - 09/10/2018** + +- NES: CAMERA.annotate no longer export a DataMatrix. fillChromPeaks does the job + +**Version 2.2.3 - 30/04/2018** + +- NEW: support the new xcms 3.0.0 wrapper + +**Version 2.2.2 - 01/03/2018** + +- UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0 + +**Version 2.2.1 - 29/11/2017** + +- BUGFIX: To avoid issues with accented letter in the parentFile tag of the mzXML files, we changed a hidden mechanim to LC_ALL=C + +**Version 2.2.0 - 03/02/2017** + +- BUGFIX: the diffreport ids didn't convert the rt in minute as the other export + +- UPDATE: the settings (digits, convertion in minutes) of the identifiants will no longer modify the native one. Because we want to be conservative and because it can be dangerous for the data integrity during a futur merge of the table, we decide to put those customization in a new column namecustom within the variableMetadata. + +- IMPROVEMENT: add some sections within the form to separate the different parts of the process + +- IMPROVEMENT: add the possibility to use defined ruleset + +- IMPROVEMENT: add the possibility to set the MZ digit within the identifiants + +- IMPROVEMENT: CAMERA.annotate is now compatible with merged individual data from xcms.xcmsSet + + +**Version 2.1.5 - 21/04/2016** + +- UPGRADE: upgrate the CAMERA version from 1.22.0 to 1.26.0 + + +**Version 2.1.4 - 18/04/2016** + +- TEST: refactoring to pass planemo test using conda dependencies + +**Version 2.1.3 - 10/02/2016** + +- BUGFIX: better management of errors. Datasets remained green although the process failed + +- BUGFIX: the conversion into minutes of the retention time was applied to the diffreport outputs (several conditions) + +- IMPROVEMENT: when there are several conditions, the tool will generate individual datasets (tsv, pdf) instead of a zip file. The usual png (eic, boxplot) will from now be integrated in two pdf. + +- UPDATE: refactoring of internal management of inputs/outputs + + +**VERSION 2.1.0 - 09/10/2015** + +- BUGFIX: There was a bug with the CAMERA.annotate (generating a bad dataMatrix (intensities which don't match with the metabolites)) + + +**VERSION 2.1.0 - 07/06/2015** + +- IMPROVEMENT: new datatype/dataset formats (rdata.camera.positive, rdata.camera.negative, rdata.camera.quick ...) will facilitate the sequence of tools and so avoid incompatibility errors. + +- IMPROVEMENT: parameter labels have changed to facilitate their reading. + +- UPDATE: merged with annotateDiffreport. Some parameters are dedicated to experiences with several conditions
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/abims_CAMERA_annotateDiffreport.xml Wed Mar 18 10:34:05 2020 +0000 @@ -0,0 +1,524 @@ +<tool id="abims_CAMERA_annotateDiffreport" name="CAMERA.annotate" version="2.2.5+camera@TOOL_VERSION@+galaxy1"> + + <description>CAMERA annotate function. Returns annotation results (isotope peaks, adducts and fragments) and a diffreport if more than one condition.</description> + + <macros> + <import>macros.xml</import> + </macros> + + <expand macro="requirements"/> + <expand macro="stdio"/> + + <command><![CDATA[ + @COMMAND_RSCRIPT@/CAMERA_annotateDiffreport.r + image '$image' + + nSlaves \${GALAXY_SLOTS:-1} + + ## groupFWHM + sigma $groupfwhm.sigma + perfwhm $groupfwhm.perfwhm + + ## findGeneral + ppm $findgeneral.ppm + mzabs $findgeneral.mzabs + + ## findIsotopes + maxcharge $findisotopes.maxcharge + maxiso $findisotopes.maxiso + minfrac $findisotopes.minfrac + + quick $quick_block.quick + #if $quick_block.quick == "FALSE": + ## groupcorr + cor_eic_th $quick_block.groupcorr.cor_eic_th + graphMethod $quick_block.groupcorr.graphMethod + pval $quick_block.groupcorr.pval + calcCiS $quick_block.groupcorr.calcCiS + calcIso $quick_block.groupcorr.calcIso + calcCaS $quick_block.groupcorr.calcCaS + + ## findadducts + polarity $quick_block.findadducts.polarity + max_peaks $quick_block.findadducts.max_peaks + #if $quick_block.findadducts.rules_block.rules_select == "FALSE": + multiplier $quick_block.findadducts.rules_block.multiplier + #else + rules $quick_block.findadducts.rules_block.rules + #end if + #end if + + #if $diffreport.options.option == "show": + ## diffreport + runDiffreport TRUE + eicmax $diffreport.options.eicmax + eicwidth $diffreport.options.eicwidth + value $diffreport.options.value + sortpval $diffreport.options.sortpval + h $diffreport.options.h + w $diffreport.options.w + mzdec $diffreport.options.mzdec + tabular2 $diffreport.options.tabular2 + png2 $diffreport.options.png2 + #end if + + @COMMAND_PEAKLIST@ + + @COMMAND_FILE_LOAD@ + + ]]></command> + + <inputs> + + + <param name="image" type="data" label="RData file" format="rdata.xcms.fillpeaks,rdata" help="output file from another function xcms (fillPeaks)" /> + + <section name="groupfwhm" title="Group co-eluted peaks based on RT [groupFWHM]" expanded="True"> + <param name="sigma" type="integer" value="6" label="Multiplier of the standard deviation" help="[sigma]" /> + <param name="perfwhm" type="float" value="0.6" max="1" min="0" label="Percentage of FWHM width" help="[perfwhm]" /> + </section> + + <section name="findgeneral" title="Annotation general options" expanded="True"> + <param name="ppm" type="integer" value="5" label="General ppm error" help="[ppm]" /> + <param name="mzabs" type="float" value="0.015" label="General absolut error in m/z" help="[mzabs]" /> + </section> + + <section name="findisotopes" title="Annotate Isotopes [findIsotopes]" expanded="True"> + <param name="maxcharge" type="integer" value="3" label="Max. ion charge" help="[maxcharge]" /> + <param name="maxiso" type="integer" value="4" label="Max. number of expected isotopes" help="[maxiso]" /> + <param name="minfrac" type="float" value="0.5" max="1" min="0" label="The percentage number of samples, which must satisfy the C12/C13 rule for isotope annotation" help="[minfrac]" /> + </section> + + <conditional name="quick_block"> + <param name="quick" type="select" label="Mode" help="[quick] If TRUE, use only groupFWHM and findIsotopes functions. Else if FALSE, use also groupCorr and findAdducts"> + <option value="FALSE" selected="true">All functions</option> + <option value="TRUE">Only groupFWHM and findIsotopes functions [quick]</option> + </param> + <when value="FALSE"> + + <section name="groupcorr" title="Verifying grouping co-eluted peaks [groupCorr]" expanded="True"> + <param name="cor_eic_th" type="float" value="0.75" max="1" min="0" label="groupCorr: correlation threshold (0..1)" help="[cor_eic_th]" /> + <param name="graphMethod" type="select" label="groupCorr: Method selection for grouping peaks after correlation analysis into pseudospectra" help="[graphMethod]"> + <option value="hcs" selected="true">hcs</option> + <option value="lpc">lpc</option> + </param> + <param name="pval" type="float" value="0.05" max="1" min="0" label="groupCorr: significant correlation threshold" help="[pval]" /> + <param name="calcCiS" type="boolean" checked="true" truevalue="TRUE" falsevalue="FALSE" label="groupCorr: Use correlation inside samples for peak grouping" help="[calcCiS]"/> + <param name="calcIso" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="groupCorr: Use isotopic relationship for peak grouping" help="[calcIso]"/> + <param name="calcCaS" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="groupCorr: Use correlation across samples for peak grouping" help="[calcCaS]"/> + </section> + + <section name="findadducts" title="Annotate Adducts [findAdducts]" expanded="True"> + <param name="polarity" type="select" label="Which polarity mode was used for measuring of the ms sample" help="polarity"> + <option value="positive" >positive</option> + <option value="negative" selected="true">negative</option> + </param> + <param name="max_peaks" type="integer" value="100" label="How much peaks will be calculated in every thread using the parallel mode" help="[max_peaks]" /> + <conditional name="rules_block"> + <param name="rules_select" type="select" label="Use a personal ruleset file"> + <option value="TRUE">TRUE</option> + <option value="FALSE" selected="true">FALSE</option> + </param> + <when value="FALSE"> + <param name="multiplier" type="integer" value="3" label="If no ruleset is provided, calculate ruleset with max. number n of [nM+x] clusterions" help="[multiplier]" /> + </when> + <when value="TRUE"> + <param name="rules" type="data" format="csv" label="User defined ruleset" help="[rules]" /> + </when> + </conditional> + </section> + + </when> + <when value="TRUE"> + <param name="polarity" type="hidden" value="quick" label="for the output label" help="for the output label" /> + </when> + </conditional> + + <!-- Diffreport specific parameters --> + <section name="diffreport" title="Statistics and results export: [diffreport]" expanded="True"> + <conditional name="options"> + <param name="option" type="select" label="Number of condition"> + <option value="hide" selected="true">One condition</option> + <option value="show">Two or more conditions</option> + </param> + <when value="show"> + <param name="eicmax" type="integer" value="0" label="Number of the most significantly different analytes to create EICs for" help="[eicmax]" /> + <param name="eicwidth" type="integer" value="200" label="Width (in seconds) of EICs produced" help="[eicwidth]" /> + <param name="value" type="select" label="Intensity values to be used for the diffreport" help="[value]"> + <option value="into" selected="true">into</option> + <option value="maxo" >maxo</option> + <option value="intb">intb</option> + </param> + <param name="h" type="integer" value="480" label="Numeric variable for the height of the eic and boxplots that are printed out" help="[height]" /> + <param name="w" type="integer" value="640" label="Numeric variable for the width of the eic and boxplots print out made" help="[width]" /> + <param name="mzdec" type="integer" value="2" label="Number of decimal places of title m/z values in the eic plot" help="[mzdec]" /> + <param name="sortpval" type="boolean" checked="false" truevalue="TRUE" falsevalue="FALSE" label="logical indicating whether the reports should be sorted by p-value" help="[sortpval]"/> + <param name="tabular2" type="select" label="Export the Diffreport files in "> + <option value="zip" selected="true">Zip</option> + <option value="datasetcollection">Individual file in a Dataset Collection</option> + </param> + <param name="png2" type="select" label="Export the EIC and boxplots in "> + <option value="zip" selected="true">Zip</option> + <option value="pdf">Individual pdf</option> + </param> + </when> + <when value="hide"> + </when> + </conditional> + </section> + + <expand macro="input_peaklist"/> + <expand macro="input_file_load"/> + </inputs> + + <outputs> + <data name="variableMetadata" format="tabular" label="${image.name[:-6]}.annotate.variableMetadata.tsv" from_work_dir="variableMetadata.tsv" /> + <data name="rdata_quick_false" format="rdata.camera.quick" label="${image.name[:-6]}.annotate.${$quick_block.findadducts.polarity}.Rdata" from_work_dir="annotatediff.RData"> + <filter>quick_block['quick'] == 'FALSE'</filter> + <change_format> + <when input="quick_block.findadducts.polarity" value="positive" format="rdata.camera.positive" /> + <when input="quick_block.findadducts.polarity" value="negative" format="rdata.camera.negative" /> + </change_format> + </data> + <data name="rdata_quick_true" format="rdata.camera.quick" label="${image.name[:-6]}.annotate.quick.Rdata" from_work_dir="annotatediff.RData"> + <filter>quick_block['quick'] == 'TRUE'</filter> + </data> + + <data name="output_diffreport_eic_zip" format="zip" label="${image.name[:-6]}.annotateDiffreport_eic.zip" from_work_dir="eic.zip" > + <filter>diffreport['options']['option'] == 'show' and diffreport['options']['eicmax'] > 0 and diffreport['options']['png2'] == 'zip'</filter> + </data> + <data name="output_diffreport_box_zip" format="zip" label="${image.name[:-6]}.annotateDiffreport_box.zip" from_work_dir="box.zip" > + <filter>diffreport['options']['option'] == 'show' and diffreport['options']['eicmax'] > 0 and diffreport['options']['png2'] == 'zip'</filter> + </data> + <collection name="output_diffreport_picture_pdf" type="list" label="${image.name[:-6]}.annotateDiffreport.pdf"> + <filter>diffreport['options']['option'] == 'show' and diffreport['options']['eicmax'] > 0 and diffreport['options']['png2'] == 'pdf'</filter> + <discover_datasets pattern="__designation_and_ext__" directory="pdf" format="pdf" /> + </collection> + + <data name="output_diffreport_table_zip" format="zip" label="${image.name[:-6]}.annotateDiffreport_table.zip" from_work_dir="tabular.zip"> + <filter>diffreport['options']['option'] == 'show' and diffreport['options']['tabular2'] == 'zip'</filter> + </data> + <collection name="output_diffreport_table_collection" type="list" label="${image.name[:-6]}.annotateDiffreport_table"> + <filter>diffreport['options']['option'] == 'show' and diffreport['options']['tabular2'] == 'datasetcollection'</filter> + <discover_datasets pattern="__designation_and_ext__" directory="tabular" format="tabular" /> + </collection> + </outputs> + + <tests> + <!--<test> + <param name="image" value="faahKO.xset.group.retcor.group.fillpeaks.RData"/> + <expand macro="test_annotate_diffreport"/> + <expand macro="test_annotate_quick_true"/> + <expand macro="test_file_load_zip"/> + <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv" /> + </test>--> + <test> + <param name="image" value="faahKO-single.xset.merged.group.retcor.group.fillpeaks.RData"/> + <expand macro="test_annotate_diffreport"/> + <expand macro="test_annotate_quick_true"/> + <expand macro="test_file_load_single"/> + <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv" lines_diff="2" /> + </test> + <test> + <param name="image" value="faahKO-single.xset.merged.group.retcor.group.fillpeaks-xcms3.RData"/> + <expand macro="test_annotate_diffreport"/> + <expand macro="test_annotate_quick_true"/> + <expand macro="test_file_load_single"/> + <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata-xcms3.tsv" lines_diff="2" /> + </test> + <test> + <param name="image" value="faahKO-single.xset.merged.group.retcor.group.fillpeaks.RData"/> + <expand macro="test_annotate_diffreport"/> + <conditional name="quick_block"> + <expand macro="test_annotate_quick_false" /> + <section name="findadducts"> + <param name="polarity" value="negative"/> + <conditional name="rules_block"> + <param name="rules_select" value="TRUE"/> + <param name="rules" value="CASMI_extended_NEG_rules.csv" ftype="csv"/> + </conditional> + </section> + </conditional> + <expand macro="test_file_load_single"/> + <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.rules.variableMetadata.tsv" lines_diff="2"/> + </test> + </tests> + + + + <help><![CDATA[ + +@HELP_AUTHORS@ + +================ +CAMERA.annotate +================ + +----------- +Description +----------- + +The R-package CAMERA is a Collection of Algorithms for MEtabolite +pRofile Annotation. Its primary purpose is the annotation and evaluation of +LC-MS data. It includes algorithms for annotation of isotope peaks, adducts +and fragments in peak lists. Additional methods cluster mass signals that +originate from a single metabolite, based on rules for mass differences and +peak shape comparison. To use the strength of already existing programs, +CAMERA is designed to interact directly with processed peak data from the +R-package **xcms**. + +**What it does?** + +The CAMERA annotation procedure can be split into two parts: We want to answer the questions which peaks occur from the same molecule and secondly compute its exact mass and annotate the ion species. Therefore CAMERA annotation workflow contains following primary functions: 1. peak grouping after retention time (**groupFWHM**) 2. peak group verification with peakshape correlation (**groupCorr**) Both methods separate peaks into different groups, which we define as ”pseu- dospectra”. Those pseudospectra can consists from one up to 100 ions, de- pending on the molecules amount and ionizability. Afterwards the exposure of the ion species can be performed with: 2 1. annotation of possible isotopes (**findIsotopes**) 2. annotation of adducts and calculating hypothetical masses for the group (**findAdducts**) This workflow results in a data-frame similar to a xcms peak table, that can be easily stored in a comma separated table .csv (Excel-readable). + +If you have two or more conditions, it will return a diffreport result within the annotation results. +The diffreport result shows the most significant differences between two sets of samples. Optionally +create extracted ion chromatograms for the most significant differences. + + +----------------- +Workflow position +----------------- + + +**Upstream tools** + +========================= ==================== ====================== ========== +Name output file format parameter +========================= ==================== ====================== ========== +xcms.fillPeaks xset.fillPeaks.RData rdata.xcms.fillpeaks RData file +========================= ==================== ====================== ========== + + +**Downstream tools** + ++---------------------------+---------------------------------------+------------------------------------------------+ +| Name | Output file | Format | ++===========================+=======================================+================================================+ +|CAMERA_combinexsAnnot |xset.annotate.Rdata | rdata.camera.positive or rdata.camera.negative | ++---------------------------+---------------------------------------+------------------------------------------------+ +|Determine Vdk or Lowess |xset.annotate.variableMetadata.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ +|Normalization Vdk/Lowess |xset.annotate.variableMetadata.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ +|Anova |xset.annotate.variableMetadata.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ +|PCA |xset.annotate.variableMetadata.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ +|Hierarchical Clustering |xset.annotate.variableMetadata.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ + + +The output file **xset.annotate.variableMetadata.tsv** is an tabular file. You can continue your analysis using it in the following tools: + + | Determine Vdk or Lowess + | Normalization Vdk/Lowess + | Anova + | PCA + | Hierarchical Clustering + + +**General schema of the metabolomic workflow** + +.. image:: annotate_workflow.png + +----------- +Input files +----------- + ++---------------------------+---------------------------+ +| Parameter : num + label | Format | ++===========================+===========================+ +| 1 : RData file | rdata.xcms.fillpeaks | ++---------------------------+---------------------------+ + + +[Optional] User defined ruleset: +-------------------------------- + +Example: + + | "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 + +---------- +Parameters +---------- + +diffreport: Intensity values to be used for the diffreport +---------------------------------------------------------- + + | If **value="into"**, integrated peak intensities are used. + | If **value="maxo"**, maximum peak intensities are used. + | If **value="intb"**, baseline corrected integrated peak intensities are used (only available if peak detection was done by ‘findPeaks.centWave’). + + + +------------ +Output files +------------ + +xset.annotate.variableMetadata.tsv + + | For each metabolite (row) : + | the value of the intensity in each sample, fold, anova, mzmed, mzmin, mzmax, rtmed, rtmin, rtmax, npeaks, isotopes, adduct and pcgroup + +xset.annotate.zip + + | It contains filebase_eic, filebase_box and filebase.tsv for one conditon vs another (Anova analysis). + +xset.annotate.Rdata rdata.camera.quick or rdata.camera.positive or rdata.camera.negative + + | Rdata file, that be used outside Galaxy in R. + +------ + +.. class:: infomark + +The output **"xset.annotate.variableMetadata.tsv"** is a tabular file. You can continue your analysis using it in the following tools of the workflow: + + | Determine Vdk or Lowess (Data correction) + | Normalization Vdk/Lowess (Data correction) + | Anova (Statistical analysis) + | PCA (Statistical analysis) + | Hierarchical Clustering (Statistical analysis) + + +--------------------------------------------------- + +--------------- +Working example +--------------- + +Input files +----------- + + | RData file -> **xset.fillPeaks.RData** + +Parameters +---------- + + | sortpval -> **false** + | sigma -> **6 (default)** + | perfwhm -> **0.6 (default)** + | maxcharge -> **3 (default)** + | maxiso -> **4 (default)** + | minfrac -> **0.5 (default)** + | ppm -> **500** + | mzabs -> **0.015(default)** + | Advanced options -> **hide** + | Numver of condition -> Two or more conditioons + | eicmax -> **200** + | eicwidth -> **200 (default)** + + + +Output files +------------ + +**Example of a part of xset.annotate.variableMetadata.tsv output** + +.. image:: annotatediffreport_variableMetadata.png + + +--------------------------------------------------- + +Changelog/News +-------------- + +.. _News: https://bioconductor.org/packages/release/bioc/news/CAMERA/NEWS + +**Version 2.2.5+camera1.42.0+galaxy1 - 09/03/2020** + +- BUGFIX: Fix the zip export of the pictures (eic and boxplot) + +@HELP_CAMERA_NEWVERSION_1420@ + +**Version 2.2.5 - 09/04/2019** + +- NEW: zip export are back for pictures (eic and boxplot) and diffreport tables + +- UPGRADE: upgrade the CAMERA version from 1.34.0 to 1.38.1 (see CAMERA News_) + +- UPGRADE: refactoring of internal code + +**Version 2.2.4 - 09/10/2018** + +- NEW: CAMERA.annotate no longer export a DataMatrix. fillChromPeaks does the job + +**Version 2.2.3 - 30/04/2018** + +- NEW: support the new xcms 3.0.0 wrapper + +**Version 2.2.2 - 01/03/2018** + +- UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0 + +**Version 2.2.1 - 29/11/2017** + +- BUGFIX: To avoid issues with accented letter in the parentFile tag of the mzXML files, we changed a hidden mechanim to LC_ALL=C + +**Version 2.2.0 - 28/03/2017** + +- BUGFIX: the diffreport ids didn't convert the rt in minute as the other export + +- UPDATE: the settings (digits, convertion in minutes) of the identifiants will no longer modify the native one. Because we want to be conservative and because it can be dangerous for the data integrity during a futur merge of the table, we decide to put those customization in a new column namecustom within the variableMetadata. + +- IMPROVEMENT: add some sections within to separate the different parts of the process + +- IMPROVEMENT: add the possibility to use defined ruleset + +- IMPROVEMENT: add the possibility to set the MZ digit within the identifiants + +- IMPROVEMENT: CAMERA.annotate is now compatible with merged individual data from xcms.xcmsSet + + +**Version 2.1.5 - 21/04/2016** + +- UPGRADE: upgrade the CAMERA version from 1.22.0 to 1.26.0 + + +**Version 2.1.4 - 18/04/2016** + +- TEST: refactoring to pass planemo test using conda dependencies + + +**Version 2.1.3 - 10/02/2016** + +- BUGFIX: better management of errors. Datasets remained green although the process failed + +- BUGFIX: the conversion into minutes of the retention time was applied to the diffreport outputs (several conditions) + +- IMPROVEMENT: when there are several conditions, the tool will generate individual datasets (tsv, pdf) instead of a zip file. The usual png (eic, boxplot) will from now be integrated in two pdf. + +- UPDATE: refactoring of internal management of inputs/outputs + + +**VERSION 2.1.0 - 09/10/2015** + +- BUGFIX: There was a bug with the CAMERA.annotate (generating a bad dataMatrix (intensities which don't match with the metabolites)) + + +**VERSION 2.1.0 - 07/06/2015** + +- IMPROVEMENT: new datatype/dataset formats (rdata.camera.positive, rdata.camera.negative, rdata.camera.quick ...) will facilitate the sequence of tools and so avoid incompatibility errors. + +- IMPROVEMENT: parameter labels have changed to facilitate their reading. + +- UPDATE: merged with annotateDiffreport. Some parameters are dedicated to experiences with several conditions + + + ]]></help> + + <expand macro="citation" /> + + +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/lib.r Wed Mar 18 10:34:05 2020 +0000 @@ -0,0 +1,368 @@ +# lib.r + +#@author G. Le Corguille +# solve an issue with batch if arguments are logical TRUE/FALSE +parseCommandArgs <- function(...) { + args <- batch::parseCommandArgs(...) + for (key in names(args)) { + if (args[key] %in% c("TRUE","FALSE")) + args[key] = as.logical(args[key]) + } + return(args) +} + +#@author G. Le Corguille +# This function will +# - load the packages +# - display the sessionInfo +loadAndDisplayPackages <- function(pkgs) { + for(pkg in pkgs) suppressPackageStartupMessages( stopifnot( library(pkg, quietly=TRUE, logical.return=TRUE, character.only=TRUE))) + + sessioninfo = sessionInfo() + cat(sessioninfo$R.version$version.string,"\n") + cat("Main packages:\n") + for (pkg in names(sessioninfo$otherPkgs)) { cat(paste(pkg,packageVersion(pkg)),"\t") }; cat("\n") + cat("Other loaded packages:\n") + for (pkg in names(sessioninfo$loadedOnly)) { cat(paste(pkg,packageVersion(pkg)),"\t") }; cat("\n") +} + +# This function retrieve a xset like object +#@author Gildas Le Corguille lecorguille@sb-roscoff.fr +getxcmsSetObject <- function(xobject) { + # XCMS 1.x + if (class(xobject) == "xcmsSet") + return (xobject) + # XCMS 3.x + if (class(xobject) == "XCMSnExp") { + # Get the legacy xcmsSet object + suppressWarnings(xset <- as(xobject, 'xcmsSet')) + if (is.null(xset@phenoData$sample_group)) + sampclass(xset) = "." + else + sampclass(xset) <- xset@phenoData$sample_group + if (!is.null(xset@phenoData$sample_name)) + rownames(xset@phenoData) = xset@phenoData$sample_name + return (xset) + } +} + +#@author G. Le Corguille +#The function create a pdf from the different png generated by diffreport +diffreport_png2pdf <- function(filebase) { + dir.create("pdf") + + pdfEicOutput = paste0("pdf/",filebase,"-eic_pdf.pdf") + pdfBoxOutput = paste0("pdf/",filebase,"-box_pdf.pdf") + + system(paste0("gm convert ",filebase,"_eic/*.png ",pdfEicOutput)) + system(paste0("gm convert ",filebase,"_box/*.png ",pdfBoxOutput)) + +} + +#@author G. Le Corguille +#The function create a zip archive from the different png generated by diffreport +diffreport_png2zip <- function() { + zip("eic.zip", dir(pattern="_eic"), zip=Sys.which("zip")) + zip("box.zip", dir(pattern="_box"), zip=Sys.which("zip")) +} + +#The function create a zip archive from the different tabular generated by diffreport +diffreport_tabular2zip <- function() { + zip("tabular.zip", dir(pattern="tabular/*"), zip=Sys.which("zip")) +} + +#@author G. Le Corguille +#This function convert if it is required the Retention Time in minutes +RTSecondToMinute <- function(variableMetadata, convertRTMinute) { + if (convertRTMinute){ + #converting the retention times (seconds) into minutes + print("converting the retention times into minutes in the variableMetadata") + variableMetadata[,"rt"]=variableMetadata[,"rt"]/60 + variableMetadata[,"rtmin"]=variableMetadata[,"rtmin"]/60 + variableMetadata[,"rtmax"]=variableMetadata[,"rtmax"]/60 + } + return (variableMetadata) +} + +#@author G. Le Corguille +#This function format ions identifiers +formatIonIdentifiers <- function(variableMetadata, numDigitsRT=0, numDigitsMZ=0) { + splitDeco = strsplit(as.character(variableMetadata$name),"_") + idsDeco = sapply(splitDeco, function(x) { deco=unlist(x)[2]; if (is.na(deco)) return ("") else return(paste0("_",deco)) }) + namecustom = make.unique(paste0("M",round(variableMetadata[,"mz"],numDigitsMZ),"T",round(variableMetadata[,"rt"],numDigitsRT),idsDeco)) + variableMetadata=cbind(name=variableMetadata$name, namecustom=namecustom, variableMetadata[,!(colnames(variableMetadata) %in% c("name"))]) + return(variableMetadata) +} + +#The function annotateDiffreport without the corr function which bugs +annotatediff <- function(xset=xset, args=args, variableMetadataOutput="variableMetadata.tsv") { + # Resolve the bug with x11, with the function png + options(bitmapType='cairo') + + #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. + res=try(is.null(xset@filled)) + + # ------ annot ------- + args$calcCiS=as.logical(args$calcCiS) + args$calcIso=as.logical(args$calcIso) + args$calcCaS=as.logical(args$calcCaS) + + # common parameters + args4annotate = list(object=xset, + nSlaves=args$nSlaves,sigma=args$sigma,perfwhm=args$perfwhm, + maxcharge=args$maxcharge,maxiso=args$maxiso,minfrac=args$minfrac, + ppm=args$ppm,mzabs=args$mzabs,quick=args$quick, + polarity=args$polarity,max_peaks=args$max_peaks,intval=args$intval) + + # quick == FALSE + if(args$quick==FALSE) { + args4annotate = append(args4annotate, + list(graphMethod=args$graphMethod,cor_eic_th=args$cor_eic_th,pval=args$pval, + calcCiS=args$calcCiS,calcIso=args$calcIso,calcCaS=args$calcCaS)) + # no ruleset + if (!is.null(args$multiplier)) { + args4annotate = append(args4annotate, + list(multiplier=args$multiplier)) + } + # ruleset + else { + rulset=read.table(args$rules, h=T, sep=";") + if (ncol(rulset) < 4) rulset=read.table(args$rules, h=T, sep="\t") + if (ncol(rulset) < 4) rulset=read.table(args$rules, h=T, sep=",") + if (ncol(rulset) < 4) { + error_message="Your ruleset file seems not well formatted. The column separators accepted are ; , and tabulation" + print(error_message) + stop(error_message) + } + + args4annotate = append(args4annotate, + list(rules=rulset)) + } + } + + + # launch annotate + xa = do.call("annotate", args4annotate) + peakList=getPeaklist(xa,intval=args$intval) + peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); + + # --- Multi condition : diffreport --- + diffrepOri=NULL + if (!is.null(args$runDiffreport) & nlevels(sampclass(xset))>=2) { + #Check if the fillpeaks step has been done previously, if it hasn't, there is an error message and the execution is stopped. + res=try(is.null(xset@filled)) + classes=levels(sampclass(xset)) + x=1:(length(classes)-1) + for (i in seq(along=x) ) { + y=1:(length(classes)) + for (n in seq(along=y)){ + if(i+n <= length(classes)){ + filebase=paste(classes[i],class2=classes[i+n],sep="-vs-") + + diffrep=diffreport( + object=xset,class1=classes[i],class2=classes[i+n], + filebase=filebase,eicmax=args$eicmax,eicwidth=args$eicwidth, + sortpval=TRUE,value=args$value,h=args$h,w=args$w,mzdec=args$mzdec,missing=0) + + diffrepOri = diffrep + + # renamming of the column rtmed to rt to fit with camera peaklist function output + colnames(diffrep)[colnames(diffrep)=="rtmed"] <- "rt" + colnames(diffrep)[colnames(diffrep)=="mzmed"] <- "mz" + + # combines results and reorder columns + diffrep = merge(peakList, diffrep[,c("name","fold","tstat","pvalue")], by.x="name", by.y="name", sort=F) + diffrep = cbind(diffrep[,!(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))],diffrep[,(colnames(diffrep) %in% c(sampnames(xa@xcmsSet)))]) + + diffrep = RTSecondToMinute(diffrep, args$convertRTMinute) + diffrep = formatIonIdentifiers(diffrep, numDigitsRT=args$numDigitsRT, numDigitsMZ=args$numDigitsMZ) + + if(args$sortpval){ + diffrep=diffrep[order(diffrep$pvalue), ] + } + + dir.create("tabular", showWarnings = FALSE) + write.table(diffrep, sep="\t", quote=FALSE, row.names=FALSE, file=paste("tabular/",filebase,"_tsv.tabular",sep="")) + + if (args$eicmax != 0) { + if (args$png2 == "pdf") + diffreport_png2pdf(filebase) + if (args$png2 == "zip") + diffreport_png2zip() + } + } + } + } + if (args$tabular2 == "zip") + diffreport_tabular2zip() + } + + # --- variableMetadata --- + variableMetadata=peakList[,!(make.names(colnames(peakList)) %in% c(make.names(sampnames(xa@xcmsSet))))] + variableMetadata = RTSecondToMinute(variableMetadata, args$convertRTMinute) + variableMetadata = formatIonIdentifiers(variableMetadata, numDigitsRT=args$numDigitsRT, numDigitsMZ=args$numDigitsMZ) + # if we have 2 conditions, we keep stat of diffrep + if (!is.null(args$runDiffreport) & nlevels(sampclass(xset))==2) { + variableMetadata = merge(variableMetadata, diffrep[,c("name","fold","tstat","pvalue")],by.x="name", by.y="name", sort=F) + if(exists("args[[\"sortpval\"]]")){ + variableMetadata=variableMetadata[order(variableMetadata$pvalue), ] + } + } + + variableMetadataOri=variableMetadata + write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput) + + return(list("xa"=xa,"diffrep"=diffrepOri,"variableMetadata"=variableMetadataOri)); + +} + + +combinexsAnnos_function <- function(xaP, xaN, diffrepP=NULL,diffrepN=NULL, + pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, convertRTMinute=F, numDigitsMZ=0, + numDigitsRT=0, variableMetadataOutput="variableMetadata.tsv"){ + + #Load the two Rdata to extract the xset objects from positive and negative mode + cat("\tObject xset from positive mode\n") + print(xaP) + cat("\n") + + cat("\tObject xset from negative mode\n") + print(xaN) + cat("\n") + + cat("\n") + cat("\tCombining...\n") + #Convert the string to numeric for creating matrix + row=as.numeric(strsplit(ruleset,",")[[1]][1]) + column=as.numeric(strsplit(ruleset,",")[[1]][2]) + ruleset=cbind(row,column) + #Test if the file comes from an older version tool + if ((!is.null(xaP)) & (!is.null(xaN))) { + #Launch the combinexsannos function from CAMERA + cAnnot=combinexsAnnos(xaP, xaN,pos=pos,tol=tol,ruleset=ruleset) + } else { + stop("You must relauch the CAMERA.annotate step with the lastest version.") + } + + if(pos){ + xa=xaP + mode="neg. Mode" + } else { + xa=xaN + mode="pos. Mode" + } + + peakList=getPeaklist(xa) + peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); + variableMetadata=cbind(peakList, cAnnot[, c("isotopes", "adduct", "pcgroup",mode)]); + variableMetadata=variableMetadata[,!(colnames(variableMetadata) %in% c(sampnames(xa@xcmsSet)))] + + #Test if there are more than two classes (conditions) + if ( nlevels(sampclass(xaP@xcmsSet))==2 & (!is.null(diffrepN)) & (!is.null(diffrepP))) { + diffrepP = diffrepP[,c("name","fold","tstat","pvalue")]; colnames(diffrepP) = paste("P.",colnames(diffrepP),sep="") + diffrepN = diffrepN[,c("name","fold","tstat","pvalue")]; colnames(diffrepN) = paste("N.",colnames(diffrepN),sep="") + + variableMetadata = merge(variableMetadata, diffrepP, by.x="name", by.y="P.name") + variableMetadata = merge(variableMetadata, diffrepN, by.x="name", by.y="N.name") + } + + rownames(variableMetadata) = NULL + #TODO: checker + #colnames(variableMetadata)[1:2] = c("name","mz/rt"); + + variableMetadata = RTSecondToMinute(variableMetadata, convertRTMinute) + variableMetadata = formatIonIdentifiers(variableMetadata, numDigitsRT=numDigitsRT, numDigitsMZ=numDigitsMZ) + + #If the user want to keep only the metabolites which match a difference + if(keep_meta){ + variableMetadata=variableMetadata[variableMetadata[,c(mode)]!="",] + } + + #Write the output into a tsv file + write.table(variableMetadata, sep="\t", quote=FALSE, row.names=FALSE, file=variableMetadataOutput) + return(variableMetadata); + +} + +# This function get the raw file path from the arguments +getRawfilePathFromArguments <- function(singlefile, zipfile, args) { + if (!is.null(args$zipfile)) zipfile = args$zipfile + if (!is.null(args$zipfilePositive)) zipfile = args$zipfilePositive + if (!is.null(args$zipfileNegative)) zipfile = args$zipfileNegative + + if (!is.null(args$singlefile_galaxyPath)) { + singlefile_galaxyPaths = args$singlefile_galaxyPath; + singlefile_sampleNames = args$singlefile_sampleName + } + if (!is.null(args$singlefile_galaxyPathPositive)) { + singlefile_galaxyPaths = args$singlefile_galaxyPathPositive; + singlefile_sampleNames = args$singlefile_sampleNamePositive + } + if (!is.null(args$singlefile_galaxyPathNegative)) { + singlefile_galaxyPaths = args$singlefile_galaxyPathNegative; + singlefile_sampleNames = args$singlefile_sampleNameNegative + } + if (exists("singlefile_galaxyPaths")){ + singlefile_galaxyPaths = unlist(strsplit(singlefile_galaxyPaths,",")) + singlefile_sampleNames = unlist(strsplit(singlefile_sampleNames,",")) + + singlefile=NULL + for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) { + singlefile_galaxyPath=singlefile_galaxyPaths[singlefile_galaxyPath_i] + singlefile_sampleName=singlefile_sampleNames[singlefile_galaxyPath_i] + singlefile[[singlefile_sampleName]] = singlefile_galaxyPath + } + } + for (argument in c("zipfile", "zipfilePositive", "zipfileNegative", + "singlefile_galaxyPath", "singlefile_sampleName", + "singlefile_galaxyPathPositive", "singlefile_sampleNamePositive", + "singlefile_galaxyPathNegative","singlefile_sampleNameNegative")) { + args[[argument]]=NULL + } + return(list(zipfile=zipfile, singlefile=singlefile, args=args)) +} + + +# This function retrieve the raw file in the working directory +# - if zipfile: unzip the file with its directory tree +# - if singlefiles: set symlink with the good filename +retrieveRawfileInTheWorkingDirectory <- function(singlefile, zipfile) { + if(!is.null(singlefile) && (length("singlefile")>0)) { + for (singlefile_sampleName in names(singlefile)) { + singlefile_galaxyPath = singlefile[[singlefile_sampleName]] + if(!file.exists(singlefile_galaxyPath)){ + error_message=paste("Cannot access the sample:",singlefile_sampleName,"located:",singlefile_galaxyPath,". Please, contact your administrator ... if you have one!") + print(error_message); stop(error_message) + } + + file.symlink(singlefile_galaxyPath,singlefile_sampleName) + } + directory = "." + + } + if(!is.null(zipfile) && (zipfile!="")) { + if(!file.exists(zipfile)){ + error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!") + print(error_message) + stop(error_message) + } + + #list all file in the zip file + #zip_files=unzip(zipfile,list=T)[,"Name"] + + #unzip + suppressWarnings(unzip(zipfile, unzip="unzip")) + + #get the directory name + filesInZip=unzip(zipfile, list=T); + directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); + directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] + directory = "." + if (length(directories) == 1) directory = directories + + cat("files_root_directory\t",directory,"\n") + + } + return (directory) +} +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Wed Mar 18 10:34:05 2020 +0000 @@ -0,0 +1,175 @@ +<?xml version="1.0"?> +<macros> + + <token name="@TOOL_VERSION@">1.42.0</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="0.4_3">r-snow</requirement> + <requirement type="package" version="@TOOL_VERSION@">bioconductor-camera</requirement> + <requirement type="package" version="2.42.0">bioconductor-multtest</requirement> + <requirement type="package" version="1.1_5">r-batch</requirement> + <requirement type="package" version="1.3.31">graphicsmagick</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.name ) for $single_file in $file_load_section.file_load_conditional.input ] ) + singlefile_galaxyPath '$singlefile_galaxyPath' singlefile_sampleName '$singlefile_sampleName' + #else + zipfile '$file_load_section.file_load_conditional.input' + #end if + #end if + </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> + + <!-- 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"/> + </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_NEWVERSION_1420@"> +**Version 2.2.5+camera1.42.0 - 13/02/2020** + +- UPGRADE: upgrade the xcms version from 3.0.0 to 1.42.0 (see CAMERA News_) + </token> + + <xml name="citation"> + <citations> + <citation type="doi">10.1021/ac202450g</citation> + <citation type="doi">10.1093/bioinformatics/btu813</citation> + </citations> + </xml> +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/repository_dependencies.xml Wed Mar 18 10:34:05 2020 +0000 @@ -0,0 +1,5 @@ +<?xml version="1.0" ?> +<repositories> + <repository changeset_revision="eb0248b80680" name="rdata_camera_datatypes" owner="lecorguille" toolshed="https://testtoolshed.g2.bx.psu.edu"/> + <repository changeset_revision="8ce71291b600" name="rdata_xcms_datatypes" owner="lecorguille" toolshed="https://testtoolshed.g2.bx.psu.edu"/> +</repositories> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CASMI_extended_NEG_rules.csv Wed Mar 18 10:34:05 2020 +0000 @@ -0,0 +1,111 @@ +"name","nmol","charge","massdiff","oidscore","quasi","ips" +"[M-H]-",1,-1,-1.007276,1,1,1 +"[M-2H]2-",1,-2,-2.014552,2,0,1 +"[M-3H]3-",1,-3,-3.021828,3,0,1 +"[M-2H+Na]-",1,-1,20.974666,4,0,0.25 +"[M-H+Cl]2-",1,-2,33.962126,5,0,1 +"[M-2H+K]-",1,-1,36.948606,6,0,0.25 +"[M+Cl]-",1,-1,34.969402,7,1,1 +"[M+2Cl]2-",1,-2,69.938804,8,0,1 +"[2M-H]-",2,-1,-1.007276,1,0,0.5 +"[2M-2H]2-",2,-2,-2.014552,2,0,0.5 +"[2M-3H]3-",2,-3,-3.021828,3,0,0.5 +"[2M-2H+Na]-",2,-1,20.974666,4,0,0.25 +"[2M-H+Cl]2-",2,-2,33.962126,5,0,0.5 +"[2M-2H+K]-",2,-1,36.948606,6,0,0.25 +"[2M+Cl]-",2,-1,34.969402,7,0,0.5 +"[2M+2Cl]2-",2,-2,69.938804,8,0,0.5 +"[3M-H]-",3,-1,-1.007276,1,0,0.5 +"[3M-2H]2-",3,-2,-2.014552,2,0,0.5 +"[3M-3H]3-",3,-3,-3.021828,3,0,0.5 +"[3M-2H+Na]-",3,-1,20.974666,4,0,0.25 +"[3M-H+Cl]2-",3,-2,33.962126,5,0,0.5 +"[3M-2H+K]-",3,-1,36.948606,6,0,0.25 +"[3M+Cl]-",3,-1,34.969402,7,0,0.5 +"[3M+2Cl]2-",3,-2,69.938804,8,0,0.5 +"[M+Cl+NaCOOH]-",1,-1,102.956842,9,0,0.5 +"[M-H+NaCOOH]-",1,-1,66.980164,10,0,0.5 +"[M+Cl+HCOOH]-",1,-1,80.974872,11,0,0.5 +"[M+HCOO]-",1,-1,44.99765,12,0,1 +"[M+Cl+CF3COOH]-",1,-1,148.962402,13,0,0.5 +"[M-H+CF3COOH]-",1,-1,112.985724,14,0,0.5 +"[M+Cl+NH3]-",1,-1,51.995952,15,0,0.5 +"[M-H+NH3]-",1,-1,16.019274,16,0,0.5 +"[M-H-CH4]-",1,-1,-17.038576,17,0,0.25 +"[M-H-CO]-",1,-1,-29.002176,18,0,0.25 +"[M-H-C2H2O2]-",1,-1,-47.012746,19,0,0.25 +"[M-H-C3H2O3]-",1,-1,-87.007666,20,0,0.25 +"[M-H-C5H8O4]-",1,-1,-133.049536,21,0,0.25 +"[M-H-C6H10O4]-",1,-1,-147.065186,22,0,0.25 +"[M-H-C6H10O5]-",1,-1,-163.060096,23,0,0.25 +"[M-H-C6H8O6]-",1,-1,-177.039366,24,0,0.25 +"[M-H-H2]-",1,-1,-3.02292607,25,0,0.25 +"[M-H-CH2]-",1,-1,-15.02292607,26,0,0.25 +"[M-H-CH3]-",1,-1,-16.030751105,27,0,0.25 +"[M-H-NH3]-",1,-1,-18.033826,28,0,0.25 +"[M-H-H2O]-",1,-1,-19.0178407,29,0,0.25 +"[M-H-H4O2]-",1,-1,-37.0284054,30,0,0.25 +"[M-H-HF]-",1,-1,-21.013504255,31,0,0.25 +"[M-H-C2H2]-",1,-1,-27.02292607,32,0,0.25 +"[M-H-C2H3]-",1,-1,-28.030751105,33,0,0.25 +"[M-H-HCN]-",1,-1,-28.018175037,34,0,0.25 +"[M-H-C2H4]-",1,-1,-29.03857614,35,0,0.25 +"[M-H-C2H6]-",1,-1,-31.05422621,36,0,0.25 +"[M-H-CH2O]-",1,-1,-31.0178407,37,0,0.25 +"[M-H-CH5N]-",1,-1,-32.049475177,38,0,0.25 +"[M-H-CH4O]-",1,-1,-33.03349077,39,0,0.25 +"[M-H-H2S]-",1,-1,-34.99499677,40,0,0.25 +"[M-H-HCl]-",1,-1,-36.983953755,41,0,0.25 +"[M-H-C3H2]-",1,-1,-39.02292607,42,0,0.25 +"[M-H-C2N]-",1,-1,-39.010350002,43,0,0.25 +"[M-H-F2]-",1,-1,-39.00408244,44,0,0.25 +"[M-H-C3H3]-",1,-1,-40.030751105,45,0,0.25 +"[M-H-HC2N]-",1,-1,-40.018175037,46,0,0.25 +"[M-H-C3H4]-",1,-1,-41.03857614,47,0,0.25 +"[M-H-C3H6]-",1,-1,-43.05422621,48,0,0.25 +"[M-H-C2H2O]-",1,-1,-43.0178407,49,0,0.25 +"[M-H-C3H6]-",1,-1,-43.05422621,50,0,0.25 +"[M-H-NCO]-",1,-1,-43.005264632,51,0,0.25 +"[M-H-CN2H2]-",1,-1,-43.029074074,52,0,0.25 +"[M-H-HCNO]-",1,-1,-44.013089667,53,0,0.25 +"[M-H-C2H4O]-",1,-1,-45.03349077,54,0,0.25 +"[M-H-CO2]-",1,-1,-44.99710526,55,0,0.25 +"[M-H-N2O]-",1,-1,-45.008338634,56,0,0.25 +"[M-H-CONH2]-",1,-1,-45.020914702,57,0,0.25 +"[M-H-NC2H7]-",1,-1,-46.065125247,58,0,0.25 +"[M-H-C2H6O]-",1,-1,-47.04914084,59,0,0.25 +"[M-H-NO2]-",1,-1,-47.000179262,60,0,0.25 +"[M-H-CH4S]-",1,-1,-49.01064684,61,0,0.25 +"[M-H-C4H4]-",1,-1,-53.03857614,62,0,0.25 +"[M-H-C2N2]-",1,-1,-53.013424004,63,0,0.25 +"[M-H-C4H6]-",1,-1,-55.05422621,64,0,0.25 +"[M-H-C4H8]-",1,-1,-57.06987628,65,0,0.25 +"[M-H-C3H6O]-",1,-1,-59.04914084,66,0,0.25 +"[M-H-C4H10]-",1,-1,-59.08552635,67,0,0.25 +"[M-H-C2H5NO]-",1,-1,-60.044389807,68,0,0.25 +"[M-H-C3H8O]-",1,-1,-61.06479091,69,0,0.25 +"[M-H-C2H4O2]-",1,-1,-61.0284054,70,0,0.25 +"[M-H-C2H5Cl]-",1,-1,-65.015253895,71,0,0.25 +"[M-H-C5H4]-",1,-1,-65.03857614,72,0,0.25 +"[M-H-SO2]-",1,-1,-64.96917596,73,0,0.25 +"[M-H-C5H8]-",1,-1,-69.06987628,74,0,0.25 +"[M-H-C5H12]-",1,-1,-73.10117642,75,0,0.25 +"[M-H-C3H6O2]-",1,-1,-75.04405547,76,0,0.25 +"[M-H-C4H10O]-",1,-1,-75.08044098,77,0,0.25 +"[M-H-C6H6]-",1,-1,-79.05422621,78,0,0.25 +"[M-H-CS2]-",1,-1,-76.9514174,79,0,0.25 +"[M-H-C5H5N]-",1,-1,-80.049475177,80,0,0.25 +"[M-H-HBr]-",1,-1,-80.933437135,81,0,0.25 +"[M-H-C2F4]-",1,-1,-101.00088888,82,0,0.25 +"[M-H-C2F6]-",1,-1,-138.99769532,83,0,0.25 +"[M-H-C7H6O2]-",1,-1,-123.04405547,84,0,0.25 +"[M-H-HI]-",1,-1,-128.919574035,85,0,0.25 +"[M-H-H6O3]-",1,-1,-55.0389701,87,0,0.25 +"[M-H-H8O4]-",1,-1,-73.0495348,88,0,0.25 +"[M-H-H10O5]-",1,-1,-91.0600995,89,0,0.25 +"[M-H-H12O6]-",1,-1,-109.0706642,90,0,0.25 +"[M-H-H14O7]-",1,-1,-127.0812289,91,0,0.25 +"[M-H-CH6O3]-",1,-1,-67.0389701,93,0,0.25 +"[M-H-CH4O2]-",1,-1,-49.0284054,94,0,0.25 +"[M-H-NaOH]-",1,-1,-40.999783365,95,0,0.25 +"[M-H-KOH]-",1,-1,-56.973723065,96,0,0.25
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CASMI_extended_POS_rules.csv Wed Mar 18 10:34:05 2020 +0000 @@ -0,0 +1,312 @@ +"name","nmol","charge","massdiff","oidscore","quasi","ips" +"[M+H]+",1,1,1.007276,1,1,1 +"[M+2H]2+",1,2,2.014552,2,0,1 +"[M+3H]3+",1,3,3.021828,3,0,1 +"[M+H+Na]2+",1,2,23.996494,4,0,0.5 +"[M+H+K]2+",1,2,39.970434,6,0,0.5 +"[M+Na]+",1,1,22.989218,7,1,1 +"[M+2Na]2+",1,2,45.978436,8,0,0.75 +"[M+K]+",1,1,38.963158,9,1,1 +"[M+Na+K]2+",1,2,61.952376,10,0,0.75 +"[M+2Na+K]3+",1,3,84.941594,11,0,0.75 +"[M+2K]2+",1,2,77.926316,12,0,0.75 +"[M+Na+2K]3+",1,3,100.915534,13,0,0.75 +"[M+2Na-H]+",1,1,44.97116,15,0,0.25 +"[M+3Na-H]2+",1,2,67.960378,16,0,0.25 +"[M+Na+K-H]+",1,1,60.9451,17,0,0.25 +"[M+2Na+K-H]2+",1,2,83.934318,18,0,0.25 +"[M+3Na+K-H]3+",1,3,106.923536,19,0,0.25 +"[M+Na+2K-H]2+",1,2,99.908258,20,0,0.25 +"[M+2Na+2K-H]3+",1,3,122.897476,21,0,0.25 +"[M+2K-H]+",1,1,76.91904,23,0,0.25 +"[M+3K-H]2+",1,2,115.882198,24,0,0.25 +"[M+Na+3K-H]3+",1,3,138.871416,25,0,0.25 +"[2M+H]+",2,1,1.007276,1,0,0.5 +"[2M+2H]2+",2,2,2.014552,2,0,0.5 +"[2M+3H]3+",2,3,3.021828,3,0,0.5 +"[2M+H+Na]2+",2,2,23.996494,4,0,0.5 +"[2M+H+K]2+",2,2,39.970434,6,0,0.5 +"[2M+Na]+",2,1,22.989218,7,0,0.5 +"[2M+2Na]2+",2,2,45.978436,8,0,0.5 +"[2M+K]+",2,1,38.963158,9,0,0.5 +"[2M+Na+K]2+",2,2,61.952376,10,0,0.5 +"[2M+2Na+K]3+",2,3,84.941594,11,0,0.5 +"[2M+2K]2+",2,2,77.926316,12,0,0.5 +"[2M+Na+2K]3+",2,3,100.915534,13,0,0.5 +"[2M+2Na-H]+",2,1,44.97116,15,0,0.25 +"[2M+3Na-H]2+",2,2,67.960378,16,0,0.25 +"[2M+Na+K-H]+",2,1,60.9451,17,0,0.25 +"[2M+2Na+K-H]2+",2,2,83.934318,18,0,0.25 +"[2M+3Na+K-H]3+",2,3,106.923536,19,0,0.25 +"[2M+Na+2K-H]2+",2,2,99.908258,20,0,0.25 +"[2M+2Na+2K-H]3+",2,3,122.897476,21,0,0.25 +"[2M+2K-H]+",2,1,76.91904,23,0,0.25 +"[2M+3K-H]2+",2,2,115.882198,24,0,0.25 +"[2M+Na+3K-H]3+",2,3,138.871416,25,0,0.25 +"[3M+H]+",3,1,1.007276,1,0,0.5 +"[3M+2H]2+",3,2,2.014552,2,0,0.5 +"[3M+3H]3+",3,3,3.021828,3,0,0.5 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Binary file test-data/faahKO-single.xset.merged.group.retcor.group.fillpeaks-xcms3.RData has changed
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