title: Use of liquid chromatography/time-of-flight mass spectrometry and multivariate statistical analysis shows promise for the detection of drug metabolites in biological fluids.
abstract: The process of metabolite identification is essential to the drug discovery and development process; this is usually achieved by liquid chromatography/tandem mass spectrometry (LC/MS/MS) or a combination of liquid chromatography/mass spectrometry (LC/MS) and nuclear magnetic resonance (NMR) spectroscopy. Metabolite identification is, however, a time-consuming process requiring an experienced skilled scientist. Multivariate statistical analysis has been used in the field of metabonomics to elucidate differences in endogenous biological profiling due to a toxic effect or a disease state. In this paper we show how a combination of liquid chromatography/time-of-flight mass spectrometry (LC/TOFMS) and multivariate statistical analysis can be used to detect drug metabolites in a biological fluid with no prior knowledge of the compound administered.
authors.affiliation: Waters Life Sciences R&D, Milford, MA, USA. Rob_Plumb@waters.com
authors.forename: Robert S
authors.initials: RS
authors.lastname: Plumb
authors.forename: Chris L
authors.initials: CL
authors.lastname: Stumpf
authors.forename: Jennifer H
authors.initials: JH
authors.lastname: Granger
authors.forename: Jose
authors.initials: J
authors.lastname: Castro-Perez
authors.forename: John N
authors.initials: JN
authors.lastname: Haselden
authors.forename: Gordon J
authors.initials: GJ
authors.lastname: Dear
mesh_terms: D000818:Animals; D001711:Biotransformation; D002851:Chromatography, High Pressure Liquid; D005260:Female; D007202:Indicators and Reagents; D008297:Male; D013058:Mass Spectrometry; D015999:Multivariate Analysis; D004364:Pharmaceutical Preparations / Q000032:analysis*; D025341:Principal Component Analysis; D051381:Rats; D017207:Rats, Sprague-Dawley
chemical_list: D007202:Indicators and Reagents; D004364:Pharmaceutical Preparations