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

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• 作者：O. Galtier ; O. Abbas ; Y. Le Dré ; au ; C. Rebufa ; J. Kister ; J. Artaud ; N. Dupuy
• 关键词：Classification ; Discriminant analysis ; PLS-DA ; SIMCA ; Variable selection ; Infrared ; Crude petroleum oils ; Virgin olive oils
• 刊名：Vibrational Spectroscopy
• 出版年：2011
• 出版时间：18 January 2011
• 年：2011
• 卷：55
• 期：1
• 页码：132-140
• 全文大小：726 K

文摘

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.