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Tytuł: Detection of discoloration in diesel fuel based on gas chromatographic fingerprints
Autor: Krakowska, Barbara
Stanimirova, Ivana
Orzeł, Joanna
Daszykowski, Michał
Grabowski, Ireneusz
Zaleszczyk, Grzegorz
Sznajder, Mirosław
Słowa kluczowe: Bootstrapping; Excise duty components; Fuel "laundering"; Partial least squares discriminant analysis; Uninformative variable elimination-partial least squares; Variable selection
Data wydania: 2015
Źródło: Analytical and Bioanalytical Chemistry, Vol. 407, iss. 4 (2015), s. 1159-70
Abstrakt: In the countries of the European Community, diesel fuel samples are spiked with Solvent Yellow 124 and either Solvent Red 19 or Solvent Red 164. Their presence at a given concentration indicates the specific tax rate and determines the usage of fuel. The removal of these so-called excise duty components, which is known as fuel "laundering", is an illegal action that causes a substantial loss in a government's budget. The aim of our study was to prove that genuine diesel fuel samples and their counterfeit variants (obtained from a simulated sorption process) can be differentiated by using their gas chromatographic fingerprints that are registered with a flame ionization detector. To achieve this aim, a discriminant partial least squares analysis, PLS-DA, for the genuine and counterfeit oil fingerprints after a baseline correction and the alignment of peaks was constructed and validated. Uninformative variables elimination (UVE), variable importance in projection (VIP), and selectivity ratio (SR), which were coupled with a bootstrap procedure, were adapted in PLS-DA in order to limit the possibility of model overfitting. Several major chemical components within the regions that are relevant to the discriminant problem were suggested as being the most influential. We also found that the bootstrap variants of UVE-PLS-DA and SR-PLS-DA have excellent predictive abilities for a limited number of gas chromatographic features, 14 and 16, respectively. This conclusion was also supported by the unitary values that were obtained for the area under the receiver operating curve (AUC) independently for the model and test sets.
ISSN: 1618-2642
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