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MetAlign: interface-driven, versatile metabolomics tool for hyphenated full-scan mass spectrometry data preprocessing

Anal Chem. 2009 Apr 15;81(8):3079-86. doi: 10.1021/ac900036d.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Benchmarking
  • Chromatography, Gas
  • Electronic Data Processing / methods*
  • Electronic Data Processing / standards
  • Internet
  • Mass Spectrometry*
  • Metabolomics / methods*
  • Sensitivity and Specificity
  • User-Computer Interface*