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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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| Udgivet i: | Metabolites |
|---|---|
| Main Authors: | , , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
MDPI
2018
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5875998/ https://ncbi.nlm.nih.gov/pubmed/29342073 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/metabo8010008 |
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