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Updated: Jun 27, 2026

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Published on: September 2, 2020
Classification and pattern recognition of acyclic octenes based on mass spectra
J I Villegas1, D Kubicka, S-P Reinikainen
1Laboratory of Industrial Chemistry, Process Chemistry Centre, Abo Akademi University, Biskopsgatan 8, FIN-20500, Abo/Turku, Finland.
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.
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