Journal
BIOINFORMATICS
Volume 28, Issue 5, Pages 736-738Publisher
OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/bts012
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Funding
- Austrian Science Fund [3706-B11]
- WWTF [9793008037]
- European Union
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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 C-12- and uniformly C-13-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.
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