title: Sample classification based on Bayesian spectral decomposition of metabonomic NMR data sets.
abstract: 1H NMR spectra of biofluids provides a wealth of biochemical information on the metabolic status of an organism. Through the application of pattern recognition and classification algorithms, the data have been shown to provide information on disease diagnosis and the beneficial and adverse effects of potential therapeutics. Here, a novel approach is described for identifying subsets of spectral patterns in databases of NMR spectra, and it is shown that the intensities of these spectral patterns can be related to the onset and recovery from a toxic lesion in both a time-related and dose-related fashion. These patterns form a new type of combination biomarker for the biological effect under study. The approach is illustrated with a study of liver toxicity in rats using NMR spectra of urine following administration of a model hepatotoxin hydrazine.
authors.affiliation: Fox Chase Cancer Center, 333 Cottman Avenue, Philadelphia, PA 19111, USA. Radka.Stoyanova@fccc.edu
authors.forename: Radka
authors.initials: R
authors.lastname: Stoyanova
authors.forename: Jeremy K
authors.initials: JK
authors.lastname: Nicholson
authors.forename: John C
authors.initials: JC
authors.lastname: Lindon
authors.forename: Truman R
authors.initials: TR
authors.lastname: Brown
mesh_terms: D000818:Animals; D001499:Bayes Theorem; D019992:Databases as Topic; D004305:Dose-Response Relationship, Drug; D064420:Drug-Related Side Effects and Adverse Reactions / Q000145:classification* / Q000652:urine; D006834:Hydrazines / Q000008:administration & dosage / Q000633:toxicity / Q000652:urine; D008099:Liver / Q000187:drug effects / Q000378:metabolism; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008297:Male; D051381:Rats; D017208:Rats, Wistar; D015203:Reproducibility of Results; D013329:Structure-Activity Relationship; D013997:Time Factors
chemical_list: D006834:Hydrazines