General Information
| Description | A new software tool for the automated comprehensive extraction of metabolite-derived LC/MS signals in metabolomics research |
| Homepage | http://code.google.com/p/metextract/ |
Publications
MetExtract: a new software tool for the automated comprehensive extraction of metabolite-derived LC/MS signals in metabolomics research
Motivation:
Liquid chromatography–mass spectrometry (LC/MS) is a key technique in metabolomics. Since the efficient assignment of MS signals to true biological metabolites becomes feasible in combination with in vivo stable isotopic labelling, our aim was to provide a new software tool for this purpose.
Results:
An algorithm and a program (MetExtract) have been developed to search for metabolites in in vivo labelled biological samples. The algorithm makes use of the chromatographic characteristics of the LC/MS data and detects MS peaks fulfilling the criteria of stable isotopic labelling. As a result of all calculations, the algorithm specifies a list of m/z values, the corresponding number of atoms of the labelling element (e.g. carbon) together with retention time and extracted adduct-, fragment- and polymer ions. Its function was evaluated using native 12C- and uniformly 13C-labelled standard substances.
Availability:
MetExtract is available free of charge and warranty at http://code.google.com/p/metextract/. Precompiled executables are available for Windows operating systems.
Contact:
rainer.schuhmacher@boku.ac.at
Supplementary information:
Supplementary data are available at Bioinformatics online.
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An R package for the analysis of MS isotopic patterns of labelled analytes
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