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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

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