An ensemble variable selection method for vibrational spectroscopic data analysis.

Abstract

Wavelength selection is a critical factor for pattern recognition of vibrational spectroscopic data. Not only does it alleviate the effect of dimensionality on an algorithm's generalization performance, but it also enhances the understanding and interpretability of multivariate classification models. In this study, a novel partial least squares discriminant analysis (PLSDA)-based wavelength selection algorithm, termed ensemble of bootstrapping space shrinkage (EBSS), has been devised for vibrational spectroscopic data analysis. In the algorithm, a set of subsets are generated from a data set using random sampling. For an individual subset, a feature space is determined by maximizing the expected 10-fold cross-validation accuracy with a weighted bootstrap sampling strategy. Then an ensemble strategy and a sequential forward selection method are applied to the feature spaces to select characteristic variables. Experimental results obtained from analysis of real vibrational spectroscopic data sets demonstrate that the ensemble wavelength selection algorithm can reserve stable and informative variables for the final modeling and improve predictive ability for multivariate classification models.