title: High-throughput data analysis for detecting and identifying differences between samples in GC/MS-based metabolomic analyses.
abstract: In metabolomics, the objective is to identify differences in metabolite profiles between samples. A widely used tool in metabolomics investigations is gas chromatography-mass spectrometry (GC/MS). More than 400 compounds can be detected in a single analysis, if overlapping GC/MS peaks are deconvoluted. However, the deconvolution process is time-consuming and difficult to automate, and additional processing is needed in order to compare samples. Therefore, there is a need to improve and automate the data processing strategy for data generated in GC/MS-based metabolomics; if not, the processing step will be a major bottleneck for high-throughput analyses. Here we describe a new semiautomated strategy using a hierarchical multivariate curve resolution approach that processes all samples simultaneously. The presented strategy generates (after appropriate treatment, e.g., multivariate analysis) tables of all the detected metabolites that differ in relative concentrations between samples. The processing of 70 samples took similar time to that of the GC/TOFMS analyses of the samples. The strategy has been validated using two different sets of samples: a complex mixture of standard compounds and Arabidopsis samples.
authors.affiliation: Research Group for Chemometrics, Organic Chemistry, Department of Chemistry, Umeå University, SE-901 87 Umeå, Sweden.
authors.forename: Pär
authors.initials: P
authors.lastname: Jonsson
authors.forename: Annika I
authors.initials: AI
authors.lastname: Johansson
authors.forename: Jonas
authors.initials: J
authors.lastname: Gullberg
authors.forename: Johan
authors.initials: J
authors.lastname: Trygg
authors.forename: Jiye
authors.initials: J
authors.lastname: A
authors.forename: Bjørn
authors.initials: B
authors.lastname: Grung
authors.forename: Stefan
authors.initials: S
authors.lastname: Marklund
authors.forename: Michael
authors.initials: M
authors.lastname: Sjöström
authors.forename: Henrik
authors.initials: H
authors.lastname: Antti
authors.forename: Thomas
authors.initials: T
authors.lastname: Moritz
mesh_terms: D017360:Arabidopsis / Q000737:chemistry / Q000235:genetics / Q000378:metabolism*; D008401:Gas Chromatography-Mass Spectrometry / Q000295:instrumentation* / Q000379:methods*; D005875:Gibberellins / Q000737:chemistry; D053858:Metabolic Networks and Pathways; D009154:Mutation / Q000235:genetics
chemical_list: D005875:Gibberellins