MetAlign: Interface-Driven, Versatile Metabolomics Tool for Hyphenated Full-Scan Mass Spectrometry Data Preprocessing

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    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 software-as described in this manuscript-handles 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.
    Original languageEnglish
    Pages (from-to)3079-3086
    JournalAnalytical Chemistry
    Volume81
    Issue number8
    DOIs
    Publication statusPublished - 2009

    Keywords

    • liquid-chromatography
    • differential analysis
    • plant metabolomics
    • lc-ms
    • alignment
    • identification
    • extraction
    • profile
    • lc/ms

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