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Classification and pattern recognition of acyclic octenes based on mass spectra |
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| Authors: | J.I. Villegas,G. Addová ,T. Salmi |
| Affiliation: | a Laboratory of Industrial Chemistry, Process Chemistry Centre, Åbo Akademi University, Biskopsgatan 8, FIN-20500, Åbo/Turku, Finland b VÚAnCh, Department of Refinery and Petrochemical Research, 43670 Litvínov, Czech Republic c Laboratory of Inorganic and Analytical Chemistry, Department of Chemical Technology, Lappeenranta University of Technology, P.O. Box 20, FIN-53851 Lappeenranta, Finland d Institute of Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská Dolina, Bratislava 84215, Slovak Republic |
| Abstract: | Two SIMCA models were developed for the classification of acyclic octene isomers, which only form a fraction of a very complex product mixture obtained, for example, from the transformation of 1-butene. The effects of spectral transformation, namely autocorrelation and logarithmic intensity ratios transforms, and (square-root) scaling of the octane isomers mass-spectral data were investigated. Both the spectral-features preprocessing methods and scaling were found to be vital for an adequate development and improvement of the classification models. The best SIMCA models were successfully applied on gas-chromatography-mass spectroscopy (GC-MS) analysis collected from the dimerization of 1-butene over heterogeneous catalysts in the liquid phase. |
| Keywords: | SIMCA Pattern recognition Spectral features Classification Acyclic octenes |
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