A new matching algorithm for high resolution mass spectra

Michael Edberg Hansen, Jørn Smedsgaard

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    We present a new matching algorithm designed to compare high-resolution spectra. Whereas existing methods are bound to compare fixed intervals of ion masses, the accurate mass spectrum (AMS) distance method presented here is independent of any alignment. Based on the Jeffreys-Matusitas (JM) distance, a difference between observed peaks across pairs of spectra can be calculated, and used to find a unique correspondence between the peaks. The method takes into account that there may be differences in resolution of the spectra. The algorithm is used for indexing in a database containing 80 accurate mass spectra from an analysis of extracts of 80 isolates representing the nine closely related species in the Penicillium series Viridicata. Using this algorithm we can obtain a retrieval performance of approximate to97-98% that is comparable with the best of the existing methods (e.g., the dot-product distance). Furthermore, the presented method is independent of any variable alignment procedures or binning.
    Original languageEnglish
    JournalJOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    Volume15
    Issue number8
    Pages (from-to)1173-1180
    ISSN1044-0305
    DOIs
    Publication statusPublished - Aug 2004

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