title: A software complement to AMDIS for processing GC-MS metabolomic data.
abstract: The software package AMDIS performs gas chromatography-mass spectrometry (GC-MS) peak deconvolution but tends to produce false positives and leaves missing values where peaks are found in only a proportion of a set of chromatograms. We have developed a software complement to AMDIS that (i) allows rapid manual inspection of chromatographic peaks across all samples to confirm data quality and (ii) for a given sample set, integrates peak areas across all samples even where AMDIS deconvolution would leave missing values. The freely available package runs within the commercial Matlab environment and is useful where GC-MS is used to profile complex mixtures.
authors.affiliation: Department of Surgery and Cancer, Faculty of Medicine, Imperial College London, London SW7 2AZ, UK.
authors.forename: Volker
authors.initials: V
authors.lastname: Behrends
authors.forename: Gregory D
authors.initials: GD
authors.lastname: Tredwell
authors.forename: Jacob G
authors.initials: JG
authors.lastname: Bundy
mesh_terms: D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D055442:Metabolome; D012984:Software