10.1021/ac062305n.s001 Elaine Holmes Elaine Holmes Ruey Leng Loo Ruey Leng Loo Olivier Cloarec Olivier Cloarec Muireann Coen Muireann Coen Huiru Tang Huiru Tang Elaine Maibaum Elaine Maibaum Stephen Bruce Stephen Bruce Queenie Chan Queenie Chan Paul Elliott Paul Elliott Jeremiah Stamler Jeremiah Stamler Ian D. Wilson Ian D. Wilson John C. Lindon John C. Lindon Jeremy K. Nicholson Jeremy K. Nicholson Detection of Urinary Drug Metabolite (Xenometabolome) Signatures in Molecular Epidemiology Studies via Statistical Total Correlation (NMR) Spectroscopy American Chemical Society 2007 STOCSY U.S 1 H NMR spectra drug metabolites SpectroscopyWestern populations use prescription Molecular Epidemiology Studies Urinary Drug Metabolite population study 2007-04-01 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Detection_of_Urinary_Drug_Metabolite_Xenometabolome_Signatures_in_Molecular_Epidemiology_Studies_via_Statistical_Total_Correlation_NMR_Spectroscopy/3015598 Western populations use prescription and nonprescription drugs extensively, but large-scale population usage is rarely assessed objectively in epidemiological studies. Here we apply statistical methods to characterize structural pathway connectivities of metabolites of commonly used drugs detected routinely in <sup>1</sup>H NMR spectra of urine in a human population study. <sup>1</sup>H NMR spectra were measured for two groups of urine samples obtained from U.S. participants in a known population study. The novel application of a statistical total correlation spectroscopy (STOCSY) approach enabled rapid identification of the major and certain minor drug metabolites in common use in the population, in particular, from acetaminophen and ibuprofen metabolites. This work shows that statistical connectivities between drug metabolites can be established in routine “high-throughput” NMR screening of human samples from participants who have randomly self-administered drugs. This approach should be of value in considering interpopulation patterns of drug metabolism in epidemiological and pharmacogenetic studies.