Comparison of the performance of multiclass classifiers in chemical data: Addressing the problem of overfitting with the permutation test

摘要

The objective of this work was to apply different pattern recognition techniques in datasets-i.e., the Glass Identification Dataset and the Wine Quality Dataset-commonly used as a chemometric study of cases. In this paper, three types of different classification models were used. The first type was based on discriminant analysis and other linear classification models such as Linear Discriminant Analysis (LDA), Regularized Discriminant Analysis (RDA), Mixture Discriminant Analysis (MDA), and Partial Least Squares Discriminant Analysis (PLS-DA). The second type was based on nonlinear classification models such as Artificial Neural Networks (ANN), Support Vector Machine (SVM) with a radial kernel function, k-Nearest Neighbors (k-NN), Naive Bayes (NB), and Learning Vector Quantization (LVQ). The last type was based on classification trees and rule-based models such as Classification and Regression Tree (CART), Bagging, Random Forest (RF), C5.0, and Generalized Boosted Machine (GBM). The obtained results outperformed the classification concerning works previously published in the literature. The computational experiments show that the LVQ was the one method able to classify all three datasets correctly. The permutation tests were applied to evaluate the occurrences of the overfitting problem. The results showed that the overfitting problem was absent, which was confirmed by the pairwise Wilcoxon signed-rank test.