Principal component analysis for resolving coeluting substances in gas chromatography-mass spectrometry doping control analysis

The application of Principal Component Analysis (PCA) for resolving coeluted substances in doping control analysis was examined. PCA was applied on two GC/MS data sets. Firstly, on a urine sample spiked with a mixture of four control substances (methylphenidate, pethidine, caffeine and pipradrol) and secondly, on a real urine sample containing an etilefrine derivative and an artifact (BHT antioxidant), which were coeluted in the same GC peak. In both the cases clear full spectra of various component substances were extracted from the mixture spectra. The time of GC/MS analysis was significantly reduced. PCA was used in both the cases as an exploratory method of data analysis.