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  • Title: Development of a practical metabolite identification technique for non-targeted metabolomics.
    Author: Ogura T, Bamba T, Fukusaki E.
    Journal: J Chromatogr A; 2013 Aug 02; 1301():73-9. PubMed ID: 23796415.
    Abstract:
    Metabolite identification is one of the major challenges of non-targeted metabolomics involving liquid chromatography coupled with mass spectrometry (LC-MS). Compound databases contain enormous numbers of records, which makes compound identification difficult in practice because each search will return a large number of candidates. We therefore developed a practical compound identification system using LC-MS with high mass accuracy and MS(n) capability, combined with a compound database. A large number of candidates were evaluated by score calculation based on a combination of formulae and spectral assignments. Here, we demonstrate this method using green tea extract as a model sample. We applied our approach to predict the structures of compounds of interest, and the correct identification of several candidates was confirmed by comparisons to analysis of chemical standards.
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