dc.contributor.author | Boiteau, Rene M. | |
dc.contributor.author | Hoyt, David W. | |
dc.contributor.author | Nicora, Carrie D. | |
dc.contributor.author | Kinmonth-Schultz, Hannah A. | |
dc.contributor.author | Ward, Joy K. | |
dc.contributor.author | Bingol, Kerem | |
dc.date.accessioned | 2018-04-26T17:35:42Z | |
dc.date.available | 2018-04-26T17:35:42Z | |
dc.date.issued | 2018-01-17 | |
dc.identifier.citation | Boiteau, R. M., Hoyt, D. W., Nicora, C. D., Kinmonth-Schultz, H. A., Ward, J. K., & Bingol, K. (2018). Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction. Metabolites, 8(1), 8. http://doi.org/10.3390/metabo8010008 | en_US |
dc.identifier.uri | http://hdl.handle.net/1808/26372 | |
dc.description.abstract | 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 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. | en_US |
dc.publisher | Frontiers Media | en_US |
dc.rights | Copyright © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license. | en_US |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | en_US |
dc.subject | Metabolomics | en_US |
dc.subject | Metabolite identification | en_US |
dc.subject | Hybrid MS/NMR method | en_US |
dc.subject | In silico fragmentation | en_US |
dc.subject | Chemical shift prediction | en_US |
dc.subject | Arabidopsis thaliana metabolome | en_US |
dc.title | Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction | en_US |
dc.type | Article | en_US |
kusw.kudepartment | Ecology and Evolutionary Biology | en_US |
dc.identifier.doi | 10.3390/metabo8010008 | en_US |
kusw.oaversion | Scholarly/refereed, publisher version | en_US |
kusw.oapolicy | This item meets KU Open Access policy criteria. | en_US |
dc.rights.accessrights | openAccess | en_US |