Journal
ANALYTICAL CHEMISTRY
Volume 79, Issue 7, Pages 2629-2640Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ac062305n
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Funding
- NHLBI NIH HHS [5-R01-HL71950-2, R01 HL084228, R01 HL071950, R01 HL050490, 2-R01-HL50490] Funding Source: Medline
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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 H-1 NMR spectra of urine in a human population study. H-1 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.
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