METEXTRACT: A new software tool for the automated comprehensive extraction of metabolite-derived LC/MS signals in metabolomics research

Christoph Büschl, Bernhard Kluger, Franz Berthiller, Gerald Lirk, Stephan Winkler, Rudolf Krska, Rainer Schuhmacher

Research output: Contribution to journalArticlepeer-review

56 Citations (Scopus)

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 languageEnglish
Article numberbts012
Pages (from-to)736-738
Number of pages3
JournalBMC Bioinformatics
Volume28
Issue number5
DOIs
Publication statusPublished - Mar 2012

Keywords

  • Algorithms
  • Carbon Radioisotopes/analysis
  • Chromatography, Liquid
  • Fusarium/metabolism
  • Mass Spectrometry
  • Metabolomics
  • Signal Transduction
  • Software

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