BQuant is an R package using a probabilistic approach for fully automated database-based identification and quantification of metabolites in local regions of 1H Nuclear Magnetic Resonance (NMR) spectra. The approach is based on a linear mixed model, which accounts for technological characteristics of NMR spectra, and represents the spectra as mixtures of reference profiles from a database. Identities and abundances of metabolites in the spectra are then inferred by Bayesian model selection, implemented in an efficient Gibbs sampling scheme.
Laboratory for Statistical Proteomics and Bioinformatics , Purdue University
- Linux/ MacOsX/ Windows
- R package
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Bioinformatics. 2011 Jun 15;27(12):1637-44. doi: 10.1093/bioinformatics/btr118. Epub 2011 Mar 12.
Identification and quantification of metabolites in (1)H NMR spectra by Bayesian model selection.
Zheng C, Zhang S, Ragg S, Raftery D, Vitek O.