Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction

We introduce a cheminformatics approach that combines highly selective and orthogonal structure elucidation parameters; accurate mass, MS/MS (MS(2)), and NMR into a single analysis platform to accurately identify unknown metabolites in untargeted studies. The approach starts with an unknown LC-MS fe...

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Detalles Bibliográficos
Autores principales: Boiteau, Rene M., Hoyt, David W., Nicora, Carrie D., Kinmonth-Schultz, Hannah A., Ward, Joy K., Bingol, Kerem
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5875998/
https://www.ncbi.nlm.nih.gov/pubmed/29342073
http://dx.doi.org/10.3390/metabo8010008

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5875998/
https://www.ncbi.nlm.nih.gov/pubmed/29342073
http://dx.doi.org/10.3390/metabo8010008

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