Comparison of PLS1-DA, PLS2-DA and SIMCA for classification by origin of crude petroleum oils by MIR and virgin olive oils by NIR for different spectral regions

O. Galtier (1) , O. Abbas (1) , Y. Le Dréau (2, 3) , C. Rebufa (3) , J. Kister (2) , J. Artaud (2, 3) , N. Dupuy (2, 3)

1 Université Paul Cézanne - Aix-Marseille 3
2 AMU SCI - Aix-Marseille Université - Faculté des Sciences
3 IMBE - Institut méditerranéen de biodiversité et d'écologie marine et continentale

This study compares results obtained with several chemometric methods: SIMCA, PLS2-DA, PLS2-DA with SIMCA, and PLS1-DA in two infrared spectroscopic applications. The results were optimized by selecting spectral ranges containing discriminant information. In the first application, mid-infrared spectra of crude petroleum oils were classified according to their geographical origins. In the second application, near-infrared spectra of French virgin olive oils were classified in five registered designations of origins (RDOs). The PLS-DA discrimination was better than SIMCA in classification performance for both applications. In both cases, the PLS1-DA classifications give 100% good results. The encountered difficulties with SIMCA analyses were explained by the criteria of spectral variance. As a matter of fact, when the ratio between inter-spectral variance and intra-spectral variance was close to the F c (Fisher criterion) threshold, SIMCA analysis gave poor results. The discrimination power of the variable range selection procedure was estimated from the number of correctly classified samples.

Domaines: Chimie analytique

O. Galtier, O. Abbas, Y. Le Dréau, C. Rebufa, J. Kister, et al.. Comparison of PLS1-DA, PLS2-DA and SIMCA for classification by origin of crude petroleum oils by MIR and virgin olive oils by NIR for different spectral regions. Vibrational Spectroscopy, 2011, 55 (1), pp.132-140. ⟨10.1016/j.vibspec.2010.09.012⟩. ⟨hal-03637515⟩