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  • Title: Predicting percent composition of blends of biodiesel and conventional diesel using gas chromatography-mass spectrometry, comprehensive two-dimensional gas chromatography-mass spectrometry, and partial least squares analysis.
    Author: Pierce KM, Schale SP.
    Journal: Talanta; 2011 Jan 30; 83(4):1254-9. PubMed ID: 21215861.
    Abstract:
    The percent composition of blends of biodiesel and conventional diesel from a variety of retail sources were modeled and predicted using partial least squares (PLS) analysis applied to gas chromatography-total-ion-current mass spectrometry (GC-TIC), gas chromatography-mass spectrometry (GC-MS), comprehensive two-dimensional gas chromatography-total-ion-current mass spectrometry (GCxGC-TIC) and comprehensive two-dimensional gas chromatography-mass spectrometry (GCxGC-MS) separations of the blends. In all four cases, the PLS predictions for a test set of chromatograms were plotted versus the actual blend percent composition. The GC-TIC plot produced a best-fit line with slope=0.773 and y-intercept=2.89, and the average percent error of prediction was 12.0%. The GC-MS plot produced a best-fit line with slope=0.864 and y-intercept=1.72, and the average percent error of prediction was improved to 6.89%. The GCxGC-TIC plot produced a best-fit line with slope=0.983 and y-intercept=0.680, and the average percent error was slightly improved to 6.16%. The GCxGC-MS plot produced a best-fit line with slope=0.980 and y-intercept=0.620, and the average percent error was 6.12%. The GCxGC models performed best presumably due to the multidimensional advantage of higher dimensional instrumentation providing more chemical selectivity. All the PLS models used 3 latent variables. The chemical components that differentiate the blend percent compositions are reported.
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