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.