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Automated pathway and reaction prediction facilitates in silico identification of unknown metabolites in human cohort studies.
Quell JD, Römisch-Margl W, Colombo M, Krumsiek J, Evans AM, Mohney R, Salomaa V, de Faire U, Groop LC, Agakov F, Looker HC, McKeigue P, Colhoun HM, Kastenmüller G. Quell JD, et al. J Chromatogr B Analyt Technol Biomed Life Sci. 2017 Dec 15;1071:58-67. doi: 10.1016/j.jchromb.2017.04.002. Epub 2017 Apr 4. J Chromatogr B Analyt Technol Biomed Life Sci. 2017. PMID: 28479069 Free article.