Identification and quantification of metabolites in 1H NMR spectra by Bayesian model selection | Zendy

Cheng Zheng | Zendy; Shucha Zhang | Zendy; Susanne Ragg | Zendy; Daniel Raftery | Zendy; Olga Vitek | Zendy

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Identification and quantification of metabolites in 1H NMR spectra by Bayesian model selection

Author(s) -

Cheng Zheng,

Shucha Zhang,

Susanne Ragg,

Daniel Raftery,

Olga Vitek

Publication year - 2011

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btr118

Subject(s) - identification (biology) , selection (genetic algorithm) , bayesian probability , computer science , model selection , computational biology , proton nmr , artificial intelligence , biological system , chemistry , biology , stereochemistry , botany

Nuclear magnetic resonance (NMR) spectroscopy is widely used for high-throughput characterization of metabolites in complex biological mixtures. However, accurate interpretation of the spectra in terms of identities and abundances of metabolites can be challenging, in particular in crowded regions with heavy peak overlap. Although a number of computational approaches for this task have recently been proposed, they are not entirely satisfactory in either accuracy or extent of automation.

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