view gcms2isocor.xml @ 0:d306f2871f03 draft default tip

planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/gcms2isocor/ commit 9b1b444439a43f4b5dd97e51650fc94f7a66b2e7

<tool id="gcms2isocor" name="Conversion GCMS PostRun Analysis to IsoCor format" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="20.09">
    <macros>
        <token name="@TOOL_VERSION@">0.2.1</token>
        <token name="@VERSION_SUFFIX@">0</token>
    </macros>
    <requirements>
        <container type="docker" >inraep2m2/p2m2tools:@TOOL_VERSION@</container>
    </requirements>
    <command detect_errors="exit_code"><![CDATA[
        p2m2tools fr.inrae.metabolomics.p2m2.command.GCMS2IsocorCommand
            #for $input in $input_gcms_files
                '$input'
            #end for
            --out '$output_isocor'
    ]]></command>
    <inputs>
        <param type="data" name="input_gcms_files" multiple="true" format="txt" />
    </inputs>   
    <outputs>
        <data name="output_isocor" format="tabular" />
    </outputs>
    <tests>
        <test>
            <param name="input_gcms_files" value="13CPROT1.txt,13CPROT2.txt"/>
            <output name="output_isocor" file="input_isocor.tsv" ftype="tabular"/>
        </test>
    </tests>
    <help><![CDATA[
        Convert the GC-MS raw data input files into a unique table suitable as input file for IsoCor.
	
	Processes GCMS files should be exported with the following categories: [Header], [MS Quantitative Results].
	GC-MS raw dataset should contains a column "Name" filled with each carbon isotopologue of each fragment considered and a column "Area" filled with the area of the integrated peak. 
	The name of each fragment must be written exactly as specified in the "Metabolite.dat" file (see https://isocor.readthedocs.io/en/latest/tutorials.html#input-data) to ensure accurate correction with
	IsoCor. 

	Example: the name “ProlineC2C5_TMS_m0” is for the GC-MS fragment m/z 142 (integrated peak) containing the C2-C3-C4-C5 carbon skeleton of proline and 1 TMS derivative. m0 refers to the carbon isotopologue
	monitored (m0 for m/z = 142, m1 for m/z = 143, m2 for m/z = 144, m3 for m/z = 145, m4 for m/z = 146).
    ]]></help>
     <citations>
        <citation type="doi">10.15454/1I9PET</citation>
        <citation type="doi">10.3389/fpls.2022.885051</citation>
    </citations>
</tool>