University of Surrey

Test tubes in the lab Research in the ATI Dance Research

1H NMR and UPLC-MS(E) statistical heterospectroscopy: characterization of drug metabolites (xenometabolome) in epidemiological studies.

Crockford, DJ, Maher, AD, Ahmadi, KR, Barrett, A, Plumb, RS, Wilson, ID and Nicholson, JK (2008) 1H NMR and UPLC-MS(E) statistical heterospectroscopy: characterization of drug metabolites (xenometabolome) in epidemiological studies. Anal Chem, 80 (18). pp. 6835-6844.

Full text not available from this repository.


Statistical HeterospectroscopY (SHY) is a statistical strategy for the coanalysis of multiple spectroscopic data sets acquired in parallel on the same samples. This method operates through the analysis of the intrinsic covariance between signal intensities in the same and related molecular fingerprints measured by multiple spectroscopic techniques across cohorts of samples. Here, the method is applied to 600-MHz (1)H NMR and UPLC-TOF-MS (E) data obtained from human urine samples ( n = 86) from a subset of an epidemiological population unselected for any relevant phenotype or disease factor. We show that direct cross-correlation of spectral parameters, viz. chemical shifts from NMR and m/ z data from MS, together with fragment analysis from MS (E) scans, leads not only to the detection of numerous endogenous urinary metabolites but also the identification of drug metabolites that are part of the latent use of drugs by the population. We show previously unreported positive mode ions of ibuprofen metabolites with their NMR correlates and suggest the detection of new metabolites of disopyramide in the population samples. This approach is of great potential value in the description of population xenometabolomes and in population pharmacology studies, and indeed for drug metabolism studies in general.

Item Type: Article
Authors :
Crockford, DJ
Maher, AD
Barrett, A
Plumb, RS
Wilson, ID
Nicholson, JK
Date : 15 September 2008
Identification Number : 10.1021/ac801075m
Uncontrolled Keywords : Acetaminophen, Chromatography, High Pressure Liquid, Disopyramide, Epidemiologic Studies, Humans, Ibuprofen, Magnetic Resonance Spectroscopy, Mass Spectrometry, Pharmaceutical Preparations
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 09:48
Last Modified : 17 May 2017 14:45

Actions (login required)

View Item View Item


Downloads per month over past year

Information about this web site

© The University of Surrey, Guildford, Surrey, GU2 7XH, United Kingdom.
+44 (0)1483 300800