DIDACTIC EXPERIMENT OF CHEMOMETRICS FOR THE CLASSIFICATION OF EDIBLE VEGETABLE OILS BY FOURIER TRANSFORM INFRARED SPECTROSCOPY AND PARTIAL LEAST SQUARES DISCRIMINANT ANALYSIS: A TUTORIAL, PART V

被引：18

作者：

de Santana, Felipe Bachion ^{[1
]}

de Souza, Andre Marcelo ^{[2
]}

Almeida, Mariana Ramos ^{[3
]}

Breitkreitz, Marcia Cristina ^{[1
]}

Filgueiras, Paulo Roberto ^{[4
]}

Sena, Marcelo Martins ^{[3
]}

Poppi, Ronei Jesus ^{[1
]}

机构：

[1] Univ Estadual Campinas, Inst Quim, BR-13084971 Campinas, SP, Brazil

[2] Empresa Brasileira Pesquisa Agr, Embrapa Solos, BR-22460000 Rio De Janeiro, RJ, Brazil

[3] Univ Fed Minas Gerais, Dept Quim, BR-31270901 Belo Horizonte, MG, Brazil

[4] Univ Fed Espirito Santo, Dept Quim, BR-29075910 Vitoria, ES, Brazil

来源：

QUIMICA NOVA | 2020年 / 43卷 / 03期

基金：

巴西圣保罗研究基金会;

关键词：

didactic experiment; infrared spectroscopy; chemometrics; discriminant analysis; partial least squares; TEACHING EXPERIMENT; CALIBRATION;

D O I：

10.21577/0100-4042.20170480

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A teaching experiment on supervised pattern recognition in chemometrics was proposed in this tutorial to introduce partial least squares discriminant analysis (PLS-DA). A new approach of the experiment published in the first tutorial of this series was revisited and employed to the classification of edible vegetable oils. The spectra of olive, canola, soybean and corn oils were obtained using an attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectrometer in the range of 600 to 4000 cm(-1). The combination of ATR-FTIR and PLS-DA classification method was able to correctly classify 100% of the validation samples. The Matlab commands, routines and functions were presented, and a didactic explanation of the concepts and interpretation of the data was provided.

引用

页码：371 / 381

页数：11

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