title: Classification of weathered petroleum oils by multi-way analysis of gas chromatography-mass spectrometry data using PARAFAC2 parallel factor analysis.
abstract: The application of multi-way parallel factor analysis (PARAFAC2) is described for the classification of different kinds of petroleum oils using GC-MS. Oils were subjected to controlled weathering for 2, 7 and 15 days and PARAFAC2 was applied to the three-way GC-MS data set (MSxGCxsample). The classification patterns visualized in scores plots and it was shown that fitting multi-way PARAFAC2 model to the natural three-way structure of GC-MS data can lead to the successful classification of weathered oils. The shift of chromatographic peaks was tackled using the specific structure of the PARAFAC2 model. A new preprocessing of spectra followed by a novel use of analysis of variance (ANOVA)-least significant difference (LSD) variable selection method were proposed as a supervised pattern recognition tool to improve classification among the highly similar diesel oils. This lead to the identification of diagnostic compounds in the studied diesel oil samples.
authors.affiliation: School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia.
authors.forename: Diako
authors.initials: D
authors.lastname: Ebrahimi
authors.forename: Jianfeng
authors.initials: J
authors.lastname: Li
authors.forename: David Brynn
authors.initials: DB
authors.lastname: Hibbert
mesh_terms: D000704:Analysis of Variance; D001673:Biodegradation, Environmental; D005163:Factor Analysis, Statistical; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D007219:Industrial Oils; D010578:Petroleum / Q000032:analysis / Q000145:classification*
chemical_list: D010578:Petroleum