Mercurial > repos > genouest > gcms2isocor
changeset 2:6ce747c94164 draft
"planemo upload commit 9297c59dab98c382a39fe24d0b6906e94bf34d07"
| author | genouest |
|---|---|
| date | Tue, 19 Oct 2021 15:21:18 +0000 |
| parents | 6042d557e451 |
| children | 4faf831e1960 |
| files | gcms2isocor.xml |
| diffstat | 1 files changed, 9 insertions(+), 2 deletions(-) [+] |
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--- a/gcms2isocor.xml Tue Oct 05 12:44:23 2021 +0000 +++ b/gcms2isocor.xml Tue Oct 19 15:21:18 2021 +0000 @@ -24,7 +24,14 @@ </test> </tests> <help><![CDATA[ - Conversion from GCMS PostRun Analysis to Isocore. - Processes GCMS files with the following categories: Header, MS Quantitative Results. + 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> </tool>