A novel Bayesian approach to quantify clinical variables and to determine their spectroscopic counterparts in 1H NMR metabonomic

Background: A key challenge in metabonomics is to uncover quantitative associations between multidimensional spectroscopic data and biochemical measures used for disease risk assessment and diagnostics. Here we focus on clinically relevant estimation of lipoprotein lipids by 1H NMR spectroscopy of serum. Results: A Bayesian methodology, with a biochemical motivation, is presented for a real 1H NMR metabonomics data set of 75 serum samples. Lipoprotein lipid concentrations were independently obtained for these samples via ultracentrifugation and specific biochemical assays. The Bayesian models were constructed by Markov chain Monte Carlo (MCMC) and they showed remarkably good quantitative performance, the predictive R-values being 0.985 for the very low density lipoprotein triglycerides (VLDL-TG), 0.787 for the intermediate, 0.943 for the low, and 0.933 for the high density lipoprotein cholesterol (IDL-C, LDL-C and HDL-C, respectively). The modelling produced a kernel-based reformulati...

• Type: Journal
• Year: 2007
• Where: BMCBI
• Authors: Aki Vehtari, Ville-Petteri Mäkinen, Pasi Soininen, Petri Ingman, Sanna M. Mäkelä, Markku J. Savolainen, Minna L. Hannuksela, Kimmo Kaski, Mika Ala-Korpela
• Keywords: 1h Nmr, Biochemical, BMCBI 2007, Lipoprotein