Corrective method dedicated to Isocor for calculating carbon isotopologue distribution from GCMS runs

DOI

A P2M2 (IGEPP's Metabolic Profiling and Metabolomic Platform) workflow was built to obtain carbon isotopologue distribution of specific metabolites (complete list of metabolites available in the file "Metabolite.dat") from GC-MS raw data files. The input files for this workflow can be any GC-MS raw dataset that 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 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). (2021-10-17)

Identifier
DOI https://doi.org/10.15454/1I9PET
Metadata Access https://data.inrae.fr/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.15454/1I9PET
Provenance
Creator Dellero, Younes (INRAE); Filangi, Olivier (INRAE)
Publisher Portail Data INRAE
Contributor Filangi, Olivier
Publication Year 2021
Rights <img src="https://www.etalab.gouv.fr/wp-content/uploads/2011/10/licence-ouverte-open-licence.gif" alt="Licence Ouverte" height="100"><a href="https://www.etalab.gouv.fr/licence-ouverte-open-licence">Licence Ouverte / Open Licence Version 2.0</a> compatible CC BY; info:eu-repo/semantics/openAccess
OpenAccess true
Contact Filangi, Olivier (INRAE)
Representation
Resource Type Dataset
Format text/x-fixed-field
Size 159; 408; 899
Version 1.0
Discipline Agriculture, Forestry, Horticulture; Chemistry; Life Sciences