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Metabolites, Volume 8, Issue 1 (March 2018)
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Cover Story (view full-size image) We introduce a cheminformatics approach that combines highly selective and orthogonal structure [...] Read more. We introduce a cheminformatics approach that combines highly selective and orthogonal structure elucidation parameters, accurate mass, MS/MS (MS2), and NMR into a single analysis platform to accurately identify unknown metabolites in untargeted studies. The approach starts with an unknown LC-MS feature, and then combines the experimental MS/MS and NMR information of the unknown to effectively filter the false positive candidate structures based on their predicted MS/MS and NMR spectra. We demonstrate the approach on a model mixture and then we identify an uncatalogued secondary metabolite in Arabidopsis thaliana. The NMR/MS2 approach facilitates the identification of metabolites that are not present in experimental NMR and MS metabolomics databases. View the paper