A Bayesian Model of NMR Spectra for the Deconvolution and Quantification of Metabolites in Complex Biological Mixtures
复杂生物混合物代谢物解卷积与定量的贝叶斯核磁共振谱模型
Nuclear magnetic resonance (NMR) spectra are widely used in metabolomics to obtain profiles of metabolites dissolved in biofluids such as cell supernatants. Methods for estimating metabolite concentrations from these spectra are presently confined to manual peak fitting and to binning procedures for integrating resonance peaks. Extensive information on the patterns of spectral resonance generated by human metabolites is now available in online databases. By incorporating…