title: MetExtract: a new software tool for the automated comprehensive extraction of metabolite-derived LC/MS signals in metabolomics research.
abstract: BACKGROUND
  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.
  
  
  BACKGROUND
  MetExtract is available free of charge and warranty at http://code.google.com/p/metextract/. Precompiled executables are available for Windows operating systems.
  
  
  BACKGROUND
  Supplementary data are available at Bioinformatics online.
authors.affiliation: Center for Analytical Chemistry, Department for Agrobiotechnology (IFA-Tulln), University of Natural Resources and Life Sciences Vienna, Konrad Lorenz Strasse 20, 3430 Tulln, Austria.
authors.forename: Christoph
authors.initials: C
authors.lastname: Bueschl
authors.forename: Bernhard
authors.initials: B
authors.lastname: Kluger
authors.forename: Franz
authors.initials: F
authors.lastname: Berthiller
authors.forename: Gerald
authors.initials: G
authors.lastname: Lirk
authors.forename: Stephan
authors.initials: S
authors.lastname: Winkler
authors.forename: Rudolf
authors.initials: R
authors.lastname: Krska
authors.forename: Rainer
authors.initials: R
authors.lastname: Schuhmacher
mesh_terms: D000465:Algorithms; D002250:Carbon Radioisotopes / Q000032:analysis; D002853:Chromatography, Liquid; D005670:Fusarium / Q000378:metabolism; D013058:Mass Spectrometry; D055432:Metabolomics; D015398:Signal Transduction; D012984:Software
chemical_list: D002250:Carbon Radioisotopes