title: MetAlign: interface-driven, versatile metabolomics tool for hyphenated full-scan mass spectrometry data preprocessing.
abstract: Hyphenated full-scan MS technology creates large amounts of data. A versatile easy to handle automation tool aiding in the data analysis is very important in handling such a data stream. MetAlign softwareas described in this manuscripthandles a broad range of accurate mass and nominal mass GC/MS and LC/MS data. It is capable of automatic format conversions, accurate mass calculations, baseline corrections, peak-picking, saturation and mass-peak artifact filtering, as well as alignment of up to 1000 data sets. A 100 to 1000-fold data reduction is achieved. MetAlign software output is compatible with most multivariate statistics programs.
authors.affiliation: RIKILT-Institute of Food Safety, Wageningen UR, P.O. Box 230, 6700 AE Wageningen, The Netherlands. arjen.lommen@wur.nl
authors.forename: Arjen
authors.initials: A
authors.lastname: Lommen
mesh_terms: D000465:Algorithms; D019985:Benchmarking; D002849:Chromatography, Gas; D001330:Electronic Data Processing / Q000379:methods* / Q000592:standards; D020407:Internet; D013058:Mass Spectrometry; D055432:Metabolomics / Q000379:methods*; D012680:Sensitivity and Specificity; D014584:User-Computer Interface