Association and discrimination of diesel fuels using chemometric procedures

Marshall, Lucas J.; McIlroy, John W.; McGuffin, Victoria L.; Smith, Ruth Waddell
August 2009
Analytical & Bioanalytical Chemistry;Aug2009, Vol. 394 Issue 8, p2049
Academic Journal
Five neat diesel samples were analyzed by gas chromatography-mass spectrometry and total ion chromatograms as well as extracted ion profiles of the alkane and aromatic compound classes were generated. A retention time alignment algorithm was employed to align chromatograms prior to peak area normalization. Pearson product moment correlation coefficients and principal components analysis were then employed to investigate association and discrimination among the diesel samples. The same procedures were also used to investigate the association of a diesel residue to its neat counterpart. Current limitations in the retention time alignment algorithm and the subsequent effect on the association and discrimination of the diesel samples are discussed. An understanding of these issues is crucial to ensure the accuracy of data interpretation based on such chemometric procedures.


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