Abstract
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 (12)C- and uniformly (13)C-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.
SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
Original language | English |
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Article number | bts012 |
Pages (from-to) | 736-738 |
Number of pages | 3 |
Journal | BMC Bioinformatics |
Volume | 28 |
Issue number | 5 |
DOIs | |
Publication status | Published - Mar 2012 |
Keywords
- Algorithms
- Carbon Radioisotopes/analysis
- Chromatography, Liquid
- Fusarium/metabolism
- Mass Spectrometry
- Metabolomics
- Signal Transduction
- Software