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

被引：116

作者：

Galtier, O. ^{[1
]}

Abbas, O. ^{[1
]}

Le Dreau, Y. ^{[1
]}

Rebufa, C. ^{[1
]}

Kister, J. ^{[1
]}

Artaud, J. ^{[1
]}

Dupuy, N. ^{[1
]}

机构：

[1] Univ Aix Marseille 3, ISM2, UMR 6263, Equipe AD2EM,Grp Syst Chim Complexes, F-13397 Marseille 20, France

来源：

VIBRATIONAL SPECTROSCOPY | 2011年 / 55卷 / 01期

关键词：

Classification; Discriminant analysis; PLS-DA; SIMCA; Variable selection; Infrared; Crude petroleum oils; Virgin olive oils; DISCRIMINANT-ANALYSIS; CHEMOMETRIC ANALYSIS; SPECTROSCOPY; CALIBRATION; MODELS; EXTRACTION;

D O I：

10.1016/j.vibspec.2010.09.012

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

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. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：132 / 140

页数：9