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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

Abstract : 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.
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https://hal-amu.archives-ouvertes.fr/hal-03637515
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Submitted on : Monday, April 11, 2022 - 4:47:59 PM
Last modification on : Friday, May 6, 2022 - 3:46:04 AM

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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, Elsevier, 2011, 55 (1), pp.132-140. ⟨10.1016/j.vibspec.2010.09.012⟩. ⟨hal-03637515⟩

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