Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction
AbstractWe 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 out 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 is well suited to the discovery of new metabolites in plant extracts, microbes, soils, dissolved organic matter, food extracts, biofuels, and biomedical samples, facilitating the identification of metabolites that are not present in experimental NMR and MS metabolomics databases. View Full-Text
- Supplementary File 1:
PDF-Document (PDF, 1860 KB)
Scifeed alert for new publicationsNever miss any articles matching your research from any publisher
- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Boiteau, R.M.; Hoyt, D.W.; Nicora, C.D.; Kinmonth-Schultz, H.A.; Ward, J.K.; Bingol, K. Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction. Metabolites 2018, 8, 8.
Boiteau RM, Hoyt DW, Nicora CD, Kinmonth-Schultz HA, Ward JK, Bingol K. Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction. Metabolites. 2018; 8(1):8.Chicago/Turabian Style
Boiteau, Rene M.; Hoyt, David W.; Nicora, Carrie D.; Kinmonth-Schultz, Hannah A.; Ward, Joy K.; Bingol, Kerem. 2018. "Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction." Metabolites 8, no. 1: 8.
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.