title: Chemometric analysis of gas chromatography with flame ionisation detection chromatograms: a novel method for classification of petroleum products.
abstract: Most oil characterisation procedures are time consuming, labour intensive and utilise only part of the acquired chemical information. Oil spill fingerprinting with multivariate data processing represents a fast and objective evaluation procedure, where the entire chromatographic profile is used. Methods for oil classification should be robust towards changes imposed on the spill fingerprint by short-term weathering, i.e. dissolution and evaporation processes in the hours following a spill. We propose a methodology for the classification of petroleum products. The method consists of: chemical analysis; data clean-up by baseline removal, retention time alignment and normalisation; recognition of oil type by classification followed by initial source characterisation. A classification model based on principal components and quadratic discrimination robust towards the effect of short-term weathering was established. The method was tested successfully on real spill and source samples.
authors.affiliation: Department of Basic Sciences and Environment, Faculty of Life Sciences, University of Copenhagen, Thorvaldsensvej 40, 1871 Frederiksberg C, Denmark. njn@life.ku.dk
authors.forename: N J
authors.initials: NJ
authors.lastname: Nielsen
authors.forename: D
authors.initials: D
authors.lastname: Ballabio
authors.forename: G
authors.initials: G
authors.lastname: Tomasi
authors.forename: R
authors.initials: R
authors.lastname: Todeschini
authors.forename: J H
authors.initials: JH
authors.lastname: Christensen
mesh_terms: D000465:Algorithms; D001499:Bayes Theorem; D002138:Calibration; D016002:Discriminant Analysis; D005410:Flame Ionization / Q000379:methods*; D016018:Least-Squares Analysis; D010578:Petroleum / Q000032:analysis / Q000145:classification*; D059392:Petroleum Pollution; D025341:Principal Component Analysis; D015203:Reproducibility of Results; D014887:Weather
chemical_list: D010578:Petroleum