# HG changeset patch # User lecorguille # Date 1518515113 18000 # Node ID 8ad83969888bdfc70a816c6f3e52e85fc3d03a7f # Parent 33694028a409e393814009777269f27b843800f5 planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 73791d74546087b2a872d9279df960f5bc207298 diff -r 33694028a409 -r 8ad83969888b README.rst --- a/README.rst Tue Oct 24 11:48:55 2017 -0400 +++ b/README.rst Tue Feb 13 04:45:13 2018 -0500 @@ -2,6 +2,10 @@ Changelog/News -------------- +**Version 1.0.4 - 13/02/2018** + +- UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0 + **Version 1.0.3 - 03/02/2017** - IMPROVEMENT: xcms.summary can deal with merged individual data diff -r 33694028a409 -r 8ad83969888b abims_xcms_summary.xml --- a/abims_xcms_summary.xml Tue Oct 24 11:48:55 2017 -0400 +++ b/abims_xcms_summary.xml Tue Feb 13 04:45:13 2018 -0500 @@ -1,4 +1,4 @@ - + Create a summary of XCMS analysis @@ -7,7 +7,7 @@ - bioconductor-camera + bioconductor-camera r-batch @@ -51,30 +51,31 @@ Xcms.summary ============ +----------- Description ----------- This tool provide a HTML summary which summarizes your analysis using the [W4M] XCMS and CAMERA tools - +----------------- Workflow position ----------------- **Upstream tools** -+------------------------+------------------+----------------------+------------+ -| Name | output file | format | parameter | -+========================+==================+======================+============+ -| xcms.xcmsSet | xset.RData | rdata.xcms.raw | RData file | -+------------------------+------------------+----------------------+------------+ -| xcms.group | xset.RData | rdata.xcms.group | RData file | -+------------------------+------------------+----------------------+------------+ -| xcms.retcor | xset.RData | rdata.xcms.retcor | RData file | -+------------------------+------------------+----------------------+------------+ -| xcms.fillpeaks | xset.RData | rdata.xcms.fillpeaks | RData file | -+------------------------+------------------+----------------------+------------+ -| CAMERA.annotate | xset.RData | rdata.camera.* | RData file | -+------------------------+------------------+----------------------+------------+ +========================= ================= ===================== ========== +Name output file format parameter +========================= ================= ===================== ========== +xcms.xcmsSet xset.RData rdata.xcms.raw RData file +------------------------- ----------------- --------------------- ---------- +xcms.group xset.RData rdata.xcms.group RData file +------------------------- ----------------- --------------------- ---------- +xcms.retcor xset.RData rdata.xcms.retcor RData file +------------------------- ----------------- --------------------- ---------- +xcms.fillpeaks xset.RData rdata.xcms.fillpeaks RData file +------------------------- ----------------- --------------------- ---------- +CAMERA.annotate xset.RData rdata.camera.* RData file +========================= ================= ===================== ========== .. image:: xcms_summary_workflow.png @@ -84,6 +85,10 @@ Changelog/News -------------- +**Version 1.0.4 - 13/02/2018** + +- UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0 + **Version 1.0.3 - 03/02/2017** - IMPROVEMENT: xcms.summary can deal with merged individual data diff -r 33694028a409 -r 8ad83969888b macros.xml --- a/macros.xml Tue Oct 24 11:48:55 2017 -0400 +++ b/macros.xml Tue Feb 13 04:45:13 2018 -0500 @@ -12,7 +12,6 @@ bioconductor-xcms - @@ -20,7 +19,7 @@ - LANG=C Rscript $__tool_directory__/xcms.r + LC_ALL=C Rscript $__tool_directory__/xcms.r @@ -117,55 +116,14 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - .. 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] +**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. @@ -173,57 +131,6 @@ - - -BPCs and TICs: tabular - - | "Base Peak Chromatograms" and "Total Ion Chromatograms" graphs - | Import BPC and TIC from xcmsSet and retcor [at once] within MultiQC_ (in or outside Galaxy) to display and navigate in the graphs. - | - In MultiQC: as tool, use the Custom Content - -.. _MultiQC: http://multiqc.info/ - -BPCs and TICs: pdf [if using zip] - - | "Base Peak Chromatograms" and "Total Ion Chromatograms" graphs in pdf format. - - - - - -Get a Peak List ---------------- - -If 'true', the module generates two additional files corresponding to the peak list: -- the variable metadata file (corresponding to information about extracted ions such as mass or retention time) -- the data matrix (corresponding to related intensities) - -**decimal places for [mass or retention time] values in identifiers** - - | Ions' identifiers are constructed as MxxxTyyy where 'xxx' is the ion median mass and 'yyy' the ion median retention time. - | Two parameters are used to adjust the number of decimal places wanted in identifiers for mass and retention time respectively. - | Theses parameters do not affect decimal places in columns other than the identifier one. - -**Reported intensity values** - - | This parameter determines which values should be reported as intensities in the dataMatrix table; it correspond to xcms 'intval' parameter: - | - into: integrated area of original (raw) peak - | - maxo: maximum intensity of original (raw) peak - | - intb: baseline corrected integrated peak area (only available if peak detection was done by ‘findPeaks.centWave’) - - - - - -xset.variableMetadata.tsv : tabular format [If Get a Peak List == Yes] - - | Table containing information about ions - Can be used in **Normalisation/Generic_filter** and **Statitics** tools. - -xset.dataMatrix.tsv : tabular format - - | Table containing ions' intensities - Can be used **Normalisation/Generic_filter** and **Statitics** tools. - -