Statistics – Applications
Scientific paper
2011-12-25
Statistics
Applications
2 pages, 1 figure
Scientific paper
Motivation: NMR spectra are widely used in metabolomics to obtain metabolite profiles in complex biological mixtures. Common methods used to assign and estimate concentrations of metabolite involve either an expert manual peak fitting or extra pre-processing steps, such as peak alignment and binning. Peak fitting is very time consuming and is subject to human error. Conversely, alignment and binning can introduce artifacts and limit immediate biological interpretation of models. Results: We present the Bayesian AuTomated Metabolite Analyser for NMR spectra (BATMAN), an R package which deconvolves peaks from 1-dimensional NMR spectra, automatically assigns them to specific metabolites and obtains concentration estimates. The Bayesian model incorporates information on characteristic peak patterns of metabolites and is able to account for shifts in the position of peaks commonly seen in NMR spectra of biological samples. It applies a Markov Chain Monte Carlo (MCMC) algorithm to sample from a joint posterior distribution of the model parameters and obtains concentration estimates with reduced mean estimation error compared with conventional numerical integration methods.
Astle William
Ebbels Timothy
Hao Jie
Iorio Maria de
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