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. Author manuscript; available in PMC: 2007 Dec 17.
Published in final edited form as: Drug Metab Rev. 2007;39(2-3):581–597. doi: 10.1080/03602530701497804

Figure 4.

Figure 4

Metabolite identification through metabolomic comparison between unlabeled xenobiotic treatment and stable isotope-labeled xenobiotic treatment. A. Experimental scheme. Samples for LC-MS measurement are collected after dosing animals with unlabeled or stable isotope-labeled xenobiotic. Metabolite identification is conducted after MDA (in most cases, unsupervised PCA) of LC-MS data. B. Scores plot of a proof-of-concept PCA analysis on 24-h mouse urine samples from 400 mg/kg APAP (△) and 400 mg/kg deuterated APAP (▲) treatment. The t[1] and t[2] values represent the scores of each sample in principal components 1 and 2, respectively. LC-MS measurement was conducted using UPLC-QTOFMS (Waters), data processing using Marker-Lynx™ (Waters), and MDA using SIMCA-P+ software (Umetrics). C. Loadings plot of chemical ions in the urine samples from APAP and deuterated APAP treatment. The p[1] and p[2] values represent the contributing weights of each ion to principal components 1 and 2 of PCA model, respectively.