# HG changeset patch # User lecorguille # Date 1438941048 14400 # Node ID 78e975e37cf4d015116d995e91bc5fc497b54e97 Uploaded diff -r 000000000000 -r 78e975e37cf4 abims_xcms_xcmsSet.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/abims_xcms_xcmsSet.xml Fri Aug 07 05:50:48 2015 -0400 @@ -0,0 +1,403 @@ + + + Filtration and Peak Identification using xcmsSet function from xcms R package to preprocess LC/MS data for relative quantification and statistical analysis + + + R + Rscript + xcms + xcms_w4m_script + + + + + + + + xcms.r + #if $inputs.input == "lib": + library $__app__.config.user_library_import_dir/$__user_email__/$inputs.library + #elif $inputs.input == "zip_file": + zipfile $inputs.zip_file + #end if + + xfunction xcmsSet + ## profmethod $profmethod + nSlaves \${GALAXY_SLOTS:-1} method $methods.method + #if $methods.method == "centWave": + ppm $methods.ppm + peakwidth "c($methods.peakwidth)" + #if $methods.options_scanrange.option == "show": + scanrange "c($methods.options_scanrange.scanrange)" + #end if + #if $methods.options_c.option == "show": + mzdiff $methods.options_c.mzdiff + snthresh $methods.options_c.snthresh + integrate $methods.options_c.integrate + noise $methods.options_c.noise + prefilter "c($methods.options_c.prefilter)" + #end if + #elif $methods.method == "matchedFilter": + step $methods.step + fwhm $methods.fwhm + #if $methods.options_m.option == "show": + ## sigma "$methods.options_m.sigma" + max $methods.options_m.max + snthresh $methods.options_m.snthresh + ## mzdiff $methods.options_m.mzdiff + steps $methods.options_m.steps + ## sleep $methods.options_m.sleep + #end if + #elif $methods.method == "MSW": + snthr $methods.snthr + nearbyPeak $methods.nearbyPeak + winSize.noise $methods.winSize_noise + amp.Th $methods.amp_Th + scales "c($methods.scales)" + SNR.method "$methods.SNR_method" + #end if + && (mv xcmsSet.RData $xsetRData; + mv sampleMetadata.tsv $sampleMetadata; + mv TICs_raw.pdf $ticsRawPdf; + mv BPCs_raw.pdf $bpcsRawPdf; + mv xset.log $log); + cat $log + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +.. 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@univ-nantes.fr - part of Workflow4Metabolomics.org [W4M] + + | Contact support@workflow4metabolomics.org for any questions or concerns about the Galaxy implementation of this tool. + +--------------------------------------------------- + +============ +Xcms.xcmsSet +============ + +----------- +Description +----------- + +This tool is used for preprocessing analyte data from multiple LC/MS files (formats NetCDF, mzXML and mzData). It extracts ion from each sample independently and using a statistic model, peaks are filtered and integrated. +You can read a tutorial on how to perform xcms preprocessing which is available here_. + +.. _here: http://web11.sb-roscoff.fr/download/w4m/howto/w4m_HowToPerformXcmsPreprocessing_v02.pdf + + +----------------- +Workflow position +----------------- + +**Upstream tools** + +========================= ================= ======= ========= +Name output file format parameter +========================= ================= ======= ========= +NA NA zip NA +========================= ================= ======= ========= + + +**Downstream tools** + ++---------------------------+--------------------+-----------------+ +| Name | Output file | Format | ++===========================+====================+=================+ +|xcms.group | xset.RData | rdata.xcms.raw | ++---------------------------+--------------------+-----------------+ +|PCA ellipsoid by factors | sampleMetadata.tsv | Tabular | ++---------------------------+--------------------+-----------------+ +|Anova | sampleMetadata.tsv | Tabular | ++---------------------------+--------------------+-----------------+ + + +**Example of a metabolomic workflow** + +.. image:: XCMS_Galaxy_workflow.png + + +------ + +.. class:: infomark + +The output file is an xset.RData file. You can continue your analysis using it in **xcms.group** tool. + +--------------------------------------------------- + + + +----------- +Input files +----------- + ++---------------------------+------------+ +| Parameter : num + label | Format | ++===========================+============+ +| 1 : Choose your inputs | zip | ++---------------------------+------------+ + +**Choose your inputs** + +You have two methods for your inputs: + + | Zip file (recommended): You can put a zip file containing your inputs: myinputs.zip (containing all your conditions as sub-directories). + | library folder: You must specify the name of your "library" (folder) created within your space project (for example: /projet/externe/institut/login/galaxylibrary/yourlibrary). Your library must contain all your conditions as sub-directories. + +---------- +Parameters +---------- + +Extraction method for peaks detection +------------------------------------- + +**Matched Filter** + + | One parameter to consider is the Gaussian model peak width used for matched filtration,an integral part of the peak detection algorithm. + | For a discussion of how model peak width affects the signal to noise ratio, see Danielsson et al. (2002). + + +**cent Wave** + + | This algorithm is most suitable for high resolution LC/{TOF,OrbiTrap,FTICR}-MS data in centroid mode. + | Due to the fact that peak centroids are used, a binning step is not necessary. + | The method is capable of detecting close-by-peaks and also overlapping peaks. Some efforts are made to detect the exact peak boundaries to get precise peak integrals. + +**MSW** + + | Wavelet based, used for direct infusion data. Continuous wavelet transform (CWT) can be used to locate chromatographic peaks on different scales. + | If you wish to have more details about the other parameters, you can read the following documents: + | -Example of preprocessing data with XCMS : http://www.bioconductor.org/packages/2.12/bioc/vignettes/xcms/inst/doc/xcmsPreprocess.pdf + | -Details and explanations for all the parameters of XCMS package: http://www.bioconductor.org/packages/release/bioc/manuals/xcms/man/xcms.pdf + + +------------ +Output files +------------ + +xset.TICs_raw.pdf + + | "Total Ion Chromatograms" graph in pdf format. + +xset.BPCs_raw.pdf + + | "Base Peak Chromatograms" graph in pdf format with each class samples opposed. + +sampleMetadata.tsv + + | Tabular file that contains for each sample, it's associated class and polarity (positive,negative and mixed). + | This file is necessary in the Anova and PCA step of the workflow. + +xset.RData: rdata.xcms.raw format + + | Rdata file that is necessary in the second step of the workflow "xcms.group". + +------ + +.. class:: infomark + +The output file is an xset.RData file. You can continue your analysis using it in **xcms.group** tool. + +--------------------------------------------------- + +--------------- +Working example +--------------- + +Input files +----------- + + | zip_file -> **sacuri.zip** + +Parameters +---------- + + | Method -> **matchedFilter** + | step -> **0.01** + | fwhm -> **4** + | Advanced option -> **show** + | max: -> **50** + | snthresh -> **1** + | steps -> **2** + + +Output files +------------ + + | **1) xset.RData: RData file** + + | **2) Example of a sampleMetadata.tsv :** + + ++---------------------------+------------+---------+ +| sampleMetadata | class | polarity| ++===========================+============+=========+ +|HU_neg_017 | bio |negative | ++---------------------------+------------+---------+ +|HU_neg_028 | bio |negative | ++---------------------------+------------+---------+ +|HU_neg_034 | bio |negative | ++---------------------------+------------+---------+ +|Blanc04 | blank |negative | ++---------------------------+------------+---------+ +|Blanc06 | blank |negative | ++---------------------------+------------+---------+ +|Blanc09 | blank |negative | ++---------------------------+------------+---------+ + + + + | **3) Example of xset.TICs_raw.pdf (Total Ion Chromatograms) :** + +.. image:: xcms_tics.png + + + + + + + 10.1021/ac051437y + 10.1093/bioinformatics/btu813 + + + diff -r 000000000000 -r 78e975e37cf4 repository_dependencies.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/repository_dependencies.xml Fri Aug 07 05:50:48 2015 -0400 @@ -0,0 +1,5 @@ + + + + + diff -r 000000000000 -r 78e975e37cf4 static/.svn/entries --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/static/.svn/entries Fri Aug 07 05:50:48 2015 -0400 @@ -0,0 +1,31 @@ +10 + +dir +157 +svn+ssh://lecorguille@svn.sb-roscoff.fr/svn/logiciel/galaxy-workflow4metabo/xcms_xcmsset/static +svn+ssh://lecorguille@svn.sb-roscoff.fr/svn/logiciel/galaxy-workflow4metabo + + + +2015-08-03T13:28:59.062143Z +155 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000000000000 -r 78e975e37cf4 test-data/.svn/text-base/xset.log.txt.svn-base --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/.svn/text-base/xset.log.txt.svn-base Fri Aug 07 05:50:48 2015 -0400 @@ -0,0 +1,56 @@ + PACKAGE INFO +parallel 3.1.1 +BiocGenerics 0.12.1 +Biobase 2.26.0 +Rcpp 0.11.5 +mzR 2.0.0 +igraph 0.7.1 +xcms 1.42.0 +snow 0.3.13 +batch 1.1.4 + + + ARGUMENTS INFO +zipfile /w/galaxy/galaxy4metabolomics/galaxy-dist/database/files/041/dataset_41794.dat +xfunction xcmsSet +nSlaves 8 +method matchedFilter +step 0.01 +fwhm 4 +max 50 +snthresh 1 +steps 2 + + + INFILE PROCESSING INFO + + + MAIN PROCESSING INFO +Starting snow cluster with 8 local sockets. +Detecting features in file # 1 : HU_neg_028.mzXML +Detecting features in file # 2 : HU_neg_060.mzXML +Detecting features in file # 3 : HU_neg_051.mzXML +Detecting features in file # 4 : HU_neg_017.mzXML +Detecting features in file # 5 : HU_neg_034.mzXML +Detecting features in file # 6 : Blanc09.mzXML +Detecting features in file # 7 : Blanc06.mzXML +Detecting features in file # 8 : Blanc12.mzXML +Detecting features in file # 9 : Blanc04.mzXML + + + XSET OBJECT INFO +An "xcmsSet" object with 9 samples + +Time range: 0.7-1140 seconds (0-19 minutes) +Mass range: 50.0019-999.9863 m/z +Peaks: 135846 (about 15094 per sample) +Peak Groups: 0 +Sample classes: bio, blank + +Profile settings: method = bin + step = 0.01 + +Memory usage: 13.8 MB + + + DONE diff -r 000000000000 -r 78e975e37cf4 test-data/sacuri.zip Binary file test-data/sacuri.zip has changed diff -r 000000000000 -r 78e975e37cf4 test-data/sampleMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/sampleMetadata.tsv Fri Aug 07 05:50:48 2015 -0400 @@ -0,0 +1,10 @@ +sampleMetadata class polarity +HU_neg_028 bio negative +HU_neg_060 bio negative +HU_neg_051 bio negative +HU_neg_017 bio negative +HU_neg_034 bio negative +Blanc09 blank negative +Blanc06 blank negative +Blanc12 blank negative +Blanc04 blank negative diff -r 000000000000 -r 78e975e37cf4 test-data/xset.BPCs_raw.pdf Binary file test-data/xset.BPCs_raw.pdf has changed diff -r 000000000000 -r 78e975e37cf4 test-data/xset.RData Binary file test-data/xset.RData has changed diff -r 000000000000 -r 78e975e37cf4 test-data/xset.TICs_raw.pdf Binary file test-data/xset.TICs_raw.pdf has changed diff -r 000000000000 -r 78e975e37cf4 test-data/xset.log.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/xset.log.txt Fri Aug 07 05:50:48 2015 -0400 @@ -0,0 +1,56 @@ + PACKAGE INFO +parallel 3.1.1 +BiocGenerics 0.12.1 +Biobase 2.26.0 +Rcpp 0.11.5 +mzR 2.0.0 +igraph 0.7.1 +xcms 1.42.0 +snow 0.3.13 +batch 1.1.4 + + + ARGUMENTS INFO +zipfile /w/galaxy/galaxy4metabolomics/galaxy-dist/database/files/041/dataset_41794.dat +xfunction xcmsSet +nSlaves 8 +method matchedFilter +step 0.01 +fwhm 4 +max 50 +snthresh 1 +steps 2 + + + INFILE PROCESSING INFO + + + MAIN PROCESSING INFO +Starting snow cluster with 8 local sockets. +Detecting features in file # 1 : HU_neg_028.mzXML +Detecting features in file # 2 : HU_neg_060.mzXML +Detecting features in file # 3 : HU_neg_051.mzXML +Detecting features in file # 4 : HU_neg_017.mzXML +Detecting features in file # 5 : HU_neg_034.mzXML +Detecting features in file # 6 : Blanc09.mzXML +Detecting features in file # 7 : Blanc06.mzXML +Detecting features in file # 8 : Blanc12.mzXML +Detecting features in file # 9 : Blanc04.mzXML + + + XSET OBJECT INFO +An "xcmsSet" object with 9 samples + +Time range: 0.7-1140 seconds (0-19 minutes) +Mass range: 50.0019-999.9863 m/z +Peaks: 135846 (about 15094 per sample) +Peak Groups: 0 +Sample classes: bio, blank + +Profile settings: method = bin + step = 0.01 + +Memory usage: 13.8 MB + + + DONE diff -r 000000000000 -r 78e975e37cf4 tool_dependencies.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool_dependencies.xml Fri Aug 07 05:50:48 2015 -0400 @@ -0,0 +1,12 @@ + + + + + + + + + + + +