# HG changeset patch # User lecorguille # Date 1438960096 14400 # Node ID e0afb8854cc4c99efade8496a47ee0cbeb042281 planemo upload diff -r 000000000000 -r e0afb8854cc4 Makefile --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/Makefile Fri Aug 07 11:08:16 2015 -0400 @@ -0,0 +1,23 @@ +# USAGE: make [install|clean] + +# -------- VARIABLE -------- + +OBJ=camera_annotate.tgz +DEP=abims_CAMERA_annotateDiffreport.xml tool_dependencies.xml repository_dependencies.xml static test-data + + +# ------------------------ + +all: $(OBJ) + +$(OBJ): $(DEP) + tar --exclude=".svn" -zchf $@ $^ + +# ------------------------ + +install: $(OBJ) + mv *.tgz ~ + +clean: + rm *.tgz + diff -r 000000000000 -r e0afb8854cc4 abims_CAMERA_annotateDiffreport.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/abims_CAMERA_annotateDiffreport.xml Fri Aug 07 11:08:16 2015 -0400 @@ -0,0 +1,386 @@ + + + CAMERA annotate function. Returns annotation results (isotope peaks, adducts and fragments) and a diffreport if more than one condition. + + + R + Rscript + xcms + camera + camera_w4m_script + + + + + + + + CAMERA.r + xfunction annotatediff image $image + convert_param $convert_param num_digits $num_digits nSlaves \${GALAXY_SLOTS:-1} + sigma $sigma perfwhm $perfwhm + maxcharge $maxcharge maxiso $maxiso minfrac $minfrac + ppm $ppm mzabs $mzabs intval $intval + max_peaks $max_peaks + quick $quick_block.quick + #if $quick_block.quick == "FALSE" + polarity $quick_block.polarity + cor_eic_th $quick_block.cor_eic_th + graphMethod $quick_block.graphMethod + pval $quick_block.pval + calcCiS $quick_block.calcCiS + calcIso $quick_block.calcIso + calcCaS $quick_block.calcCaS + multiplier $quick_block.multiplier + #end if + + #if $options.option == "show": + eicmax $options.eicmax + eicwidth $options.eicwidth + value $options.value + sortpval $options.sortpval + h $options.h + w $options.w + mzdec $options.mzdec + #else + eicmax 0 + eicwidth 200 + value "into" + sortpval TRUE + h 480 + w 640 + mzdec 2 + #end if + && ( + mv variableMetadata.tsv $variableMetadata; + mv dataMatrix.tsv $datamatrix; + mv annotatediff.RData $rdata + ); + cat xset.log + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +.. class:: infomark + +**Authors** Carsten Kuhl ckuhl@ipb-halle.de, Ralf Tautenhahn rtautenh@scripps.edu, Steffen Neumann sneumann@@ipb-halle.de + +.. class:: infomark + +**Galaxy integration** ABiMS TEAM - UPMC/CNRS - Station biologique de Roscoff and Yann Guitton yann.guitton@univ-nantes.fr - part of Workflow4Metabolomics.org [W4M] + + | Contact support@workflow4metabolomics.org for any questions or concerns about the Galaxy implementation of this tool. + +--------------------------------------------------- + + +================ +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.dataMatrix.tsv | rdata.camera.positive or rdata.camera.negative | ++---------------------------+---------------------------------------+------------------------------------------------+ +|Determine Vdk or Lowess |xset.annotate.dataMatrix.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ +|Normalization Vdk/Lowess |xset.annotate.dataMatrix.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ +|Anova |xset.annotate.dataMatrix.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ +|PCA |xset.annotate.dataMatrix.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ +|Hierarchical Clustering |xset.annotate.dataMatrix.tsv | Tabular | ++---------------------------+---------------------------------------+------------------------------------------------+ + + +The output file **xset.annotate.dataMatrix.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 | ++---------------------------+---------------------------+ + + +---------- +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.dataMatrix.tsv + + | A tabular file which represents for each metabolite (row), the value of the intensity in each sample (column). + +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.dataMatrix.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 an xset.annotate.dataMatrix.tsv output** + +.. image:: annotatediffreport_dataMatrix.png + +**Example of a part of xset.annotate.variableMetadata.tsv output** + +.. image:: annotatediffreport_variableMetadata.png + + + + + 10.1021/ac202450g + 10.1093/bioinformatics/btu813 + + + + + + diff -r 000000000000 -r e0afb8854cc4 planemo.sh --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/planemo.sh Fri Aug 07 11:08:16 2015 -0400 @@ -0,0 +1,1 @@ +planemo shed_init -f --name=camera_annotate --owner=lecorguille --description="[W4M][GC-MS] CAMERA R Package - Preprocessing - Returns annotation results (isotope peaks, adducts and fragments)" --homepage_url="http://workflow4metabolomics.org" --long_description="Part of the W4M project: http://workflow4metabolomics.org CAMERA: http://bioconductor.org/packages/release/bioc/html/CAMERA.html Wrapper skript for automatic annotation of isotope peaks, adducts and fragments for a (grouped) xcmsSet xs. The function returns an xsAnnotate object. BEWARE: this tool don't come with its script. You will need to install the dedicated package_camara_w4m_script too" --category="Metabolomics" diff -r 000000000000 -r e0afb8854cc4 repository_dependencies.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/repository_dependencies.xml Fri Aug 07 11:08:16 2015 -0400 @@ -0,0 +1,4 @@ + + + + diff -r 000000000000 -r e0afb8854cc4 static/images/annotate_workflow.png Binary file static/images/annotate_workflow.png has changed diff -r 000000000000 -r e0afb8854cc4 static/images/annotatediffreport_box.png Binary file static/images/annotatediffreport_box.png has changed diff -r 000000000000 -r e0afb8854cc4 static/images/annotatediffreport_box1.png Binary file static/images/annotatediffreport_box1.png has changed diff -r 000000000000 -r e0afb8854cc4 static/images/annotatediffreport_dataMatrix.png Binary file static/images/annotatediffreport_dataMatrix.png has changed diff -r 000000000000 -r e0afb8854cc4 static/images/annotatediffreport_eic.png Binary file static/images/annotatediffreport_eic.png has changed diff -r 000000000000 -r e0afb8854cc4 static/images/annotatediffreport_eic1.png Binary file static/images/annotatediffreport_eic1.png has changed diff -r 000000000000 -r e0afb8854cc4 static/images/annotatediffreport_variableMetadata.png Binary file static/images/annotatediffreport_variableMetadata.png has changed diff -r 000000000000 -r e0afb8854cc4 static/images/annotatediffreport_workflow.png Binary file static/images/annotatediffreport_workflow.png has changed diff -r 000000000000 -r e0afb8854cc4 test-data/xset.group.retcor.group.fillPeaks.RData Binary file test-data/xset.group.retcor.group.fillPeaks.RData has changed diff -r 000000000000 -r e0afb8854cc4 test-data/xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xset.group.retcor.group.fillPeaks.annotate.dataMatrix.tsv Fri Aug 07 11:08:16 2015 -0400 @@ -0,0 +1,10502 @@ +name HU_neg_028 HU_neg_060 HU_neg_051 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