Mercurial > repos > recetox > mfassignr_isofiltr
changeset 0:c12a49b04ca0 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/mfassignr commit 1ff446e70246c4f538a8636d2bcdad11d9d342d6
| author | recetox |
|---|---|
| date | Wed, 07 Aug 2024 14:27:51 +0000 |
| parents | |
| children | 079ae9aa6ed5 |
| files | macros.xml mfassignr_isofiltr.xml test-data/QC1_1_POS_500.tabular test-data/isofiltr_output1.tabular test-data/isofiltr_output2.tabular |
| diffstat | 5 files changed, 23467 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Wed Aug 07 14:27:51 2024 +0000 @@ -0,0 +1,50 @@ +<macros> + <token name="@TOOL_VERSION@">1.0.3</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">r-mfassignr</requirement> + </requirements> + </xml> + + <xml name="refs"> + <xrefs> + <xref type="bio.tools">mfassignr</xref> + </xrefs> + </xml> + + <xml name="creator"> + <creator> + <person + givenName="Zargham" + familyName="Ahmad" + url="https://github.com/zargham-ahmad" + identifier="0000-0002-6096-224X" /> + <organization + url="https://www.recetox.muni.cz/" + email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" + name="RECETOX MUNI" /> + </creator> + </xml> + + <xml name="isofiltr_param"> + <param name="peaks" type="data" format="tabular" label="Input Peak Data" + help="The input data frame containing abundance and peak mass."/> + <param name="SN" type="float" value="0" label="Signal-to-Noise Ratio" + help="Sets the noise cut for the data; peaks below this value will not be evaluated."/> + <param name="Carbrat" type="float" value="60" min="5" label="Maximum 13C/12C Ratio" + help="Sets the maximum allowed ratio for matching 13C isotopes."/> + <param name="Sulfrat" type="float" value="30" label="Maximum 34S/32S Ratio" + help="Sets the maximum allowed ratio for matching 34S isotopes."/> + <param name="Sulferr" type="float" value="5" label="Maximum Error for 34S Matching (ppm)" + help="Sets the maximum allowed error (ppm) for 34S mass matching."/> + <param name="Carberr" type="float" value="5" label="Maximum Error for 13C Matching (ppm)" + help="Sets the maximum allowed error (ppm) for 13C mass matching."/> + </xml> + + <xml name="citations"> + <citations> + <citation type="doi">10.1016/j.envres.2020.110114</citation> + </citations> + </xml> + +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mfassignr_isofiltr.xml Wed Aug 07 14:27:51 2024 +0000 @@ -0,0 +1,64 @@ +<tool id="mfassignr_isofiltr" name="MFAssignR IsoFiltR" version="@TOOL_VERSION@+galaxy0"> + <description> + IsoFiltR separates likely isotopic masses from monoisotopic masses in a mass list. + </description> + <macros> + <import>macros.xml</import> + </macros> + <expand macro="creator" /> + <expand macro="refs" /> + + <expand macro="requirements" /> + <command detect_errors="exit_code"><![CDATA[ + Rscript + -e 'source("${mfassignr_isofiltr}")' + ]]> + </command> + <configfiles> + <configfile name="mfassignr_isofiltr"><![CDATA[ + peaks <- read.table("$peaks", header=TRUE, sep="\t") + result <- MFAssignR::IsoFiltR( + peaks = peaks, + SN = $SN, + Carbrat = $Carbrat, + Sulfrat = $Sulfrat, + Sulferr = $Sulferr, + Carberr = $Carberr + ) + + write.table(result[["Mono"]], file="$mono_out", sep="\t", row.names=FALSE) + write.table(result[["Iso"]], file="$iso_out", sep="\t", row.names=FALSE) + ]]></configfile> + </configfiles> + <inputs> + <expand macro="isofiltr_param"/> + </inputs> + <outputs> + <data name="mono_out" format="tabular" label="Monoisotopic Masses"/> + <data name="iso_out" format="tabular" label="Isotopic Masses"/> + </outputs> + <tests> + <test> + <param name="peaks" value="QC1_1_POS_500.tabular" ftype="tabular"/> + <output name="mono_out" file="isofiltr_output1.tabular" ftype="tabular"/> + <output name="iso_out" file="isofiltr_output2.tabular" ftype="tabular"/> + </test> + </tests> + <help> + IsoFiltR identifies and separates likely isotopic masses from monoisotopic masses in a mass list. + This should be done prior to formula assignment to reduce incorrect formula assignments. + + The input is a table containing abundance and peak mass in the following format: + + +--------------------+-------------------+------------------------+ + | mz | area | rt | + +====================+===================+========================+ + | 110.03486266079899 | 3410926.862054969 | 190.03735922916195 | + +--------------------+-------------------+------------------------+ + | 110.05988136843429 | 7658687.858 | 241.17645551084158 | + +--------------------+-------------------+------------------------+ + | ... | ... | ... | + +--------------------+-------------------+------------------------+ + </help> + <expand macro="citations"/> +</tool>
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