Journal
ANALYTICA CHIMICA ACTA
Volume 705, Issue 1-2, Pages 227-234Publisher
ELSEVIER
DOI: 10.1016/j.aca.2011.05.048
Keywords
Genetic algorithm; Variable selection; Spectral pre-processing; Near infrared spectrocopy; Partial least squares regression; Heavy oils
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In this study, chemometric predictive models were developed from near infrared (NIR) spectra for the quantitative determination of saturates, aromatics, resins and asphaltens (SARA) in heavy petroleum products. Model optimisation was based on adequate pre-processing and/or variable selection. In addition to classical methods, the potential of a genetic algorithm (GA) optimisation, which allows the co-optimisation of pre-processing methods and variable selection, was evaluated. The prediction results obtained with the different models were compared and decision regarding their statistical significance was taken applying a randomization t-test. Finally, the results obtained for the root mean square errors of prediction (and the corresponding concentration range) expressed in %(w/w), are 1.51 (14.1-99.1) for saturates, 1.59 (0.7-61.1) for aromatics, 0.77 (0-34.5) for resins and 1.26 (0-14.7) for asphaltens. In addition, the usefulness of the proposed optimisation method for global interpretation is shown, in accordance with the known chemical composition of SARA fractions. (C) 2011 Elsevier B.V. All rights reserved.
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