title: Classification and pattern recognition of acyclic octenes based on mass spectra.
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.
authors.affiliation: Laboratory of Industrial Chemistry, Process Chemistry Centre, Abo Akademi University, Biskopsgatan 8, FIN-20500, Abo/Turku, Finland.
authors.forename: J I
authors.initials: JI
authors.lastname: Villegas
authors.forename: D
authors.initials: D
authors.lastname: Kubicka
authors.forename: S-P
authors.initials: SP
authors.lastname: Reinikainen
authors.forename: G
authors.initials: G
authors.lastname: Addová
authors.forename: R
authors.initials: R
authors.lastname: Kubinec
authors.forename: T
authors.initials: T
authors.lastname: Salmi
authors.forename: D Yu
authors.initials: DY
authors.lastname: Murzin