Bayesian estimation of the number of protonation sites for urinary metabolites from NMR spectroscopic data

ConclusionsGiven appropriate data, it is possible to estimate the number of protonation sites for many metabolites typically observed in\(^1\)H NMR metabolomics without knowledge of the molecular structure. This approach may be a valuable resource for the development of future automated metabolite alignment, annotation and peak fitting algorithms.
Source: Metabolomics - Category: Biology Source Type: research