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

INTRODUCTION: To aid the development of better algorithms for [Formula: see text] H NMR data analysis, such as alignment or peak-fitting, it is important to characterise and model chemical shift changes caused by variation in pH. The number of protonation sites, a key parameter in the theoretical re...

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Detalles Bibliográficos
Autores principales:	Ye, Lifeng, De Iorio, Maria, Ebbels, Timothy M. D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer US 2018
Materias:	Original Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5869879/ https://www.ncbi.nlm.nih.gov/pubmed/29606928 http://dx.doi.org/10.1007/s11306-018-1351-y

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