title: Objective chemical fingerprinting of oil spills by partial least-squares discriminant analysis.
abstract: An objective method based on partial least-squares discriminant analysis (PLS-DA) was used to assign an oil lump collected on the coastline to a suspected source. The approach is an add-on to current US and European oil fingerprinting standard procedures that are based on lengthy and rather subjective visual comparison of chromatograms. The procedure required an initial variable selection step using the selectivity ratio index (SRI) followed by a PLS-DA model. From the model, a "matching decision diagram" was established that yielded the four possible decisions that may arise from standard procedures (i.e., match, non-match, probable match, and inconclusive). The decision diagram included two limits, one derived from the Q-residuals of the samples of the target class and the other derived from the predicted y of the PLS model. The method was used classify 45 oil lumps collected on the Galician coast after the Prestige wreckage. The results compared satisfactorily with those from the standard methods.
authors.affiliation: Department of Analytical Chemistry, University of A Coruña, Campus da Zapateira s/n, 15008 A Coruña, Spain.
authors.forename: M P
authors.initials: MP
authors.lastname: Gómez-Carracedo
authors.forename: J
authors.initials: J
authors.lastname: Ferré
authors.forename: J M
authors.initials: JM
authors.lastname: Andrade
authors.forename: R
authors.initials: R
authors.lastname: Fernández-Varela
authors.forename: R
authors.initials: R
authors.lastname: Boqué
mesh_terms: D002849:Chromatography, Gas; D016002:Discriminant Analysis; D008401:Gas Chromatography-Mass Spectrometry; D016018:Least-Squares Analysis; D010578:Petroleum / Q000032:analysis*; D059392:Petroleum Pollution
chemical_list: D010578:Petroleum