Published in:
Bioinformatics, 28 (2012) 5, Seite 736-738
Language:
English
DOI:
10.1093/bioinformatics/bts012
ISSN:
1367-4811;
1367-4803
Origination:
Footnote:
Description:
<jats:title>Abstract</jats:title>
<jats:p>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.</jats:p>
<jats:p>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.</jats:p>
<jats:p>Availability: MetExtract is available free of charge and warranty at http://code.google.com/p/metextract/. Precompiled executables are available for Windows operating systems.</jats:p>
<jats:p>Contact: rainer.schuhmacher@boku.ac.at</jats:p>
<jats:p>Supplementary information: Supplementary data are available at Bioinformatics online.</jats:p>