title: Improvement of prediction ability of PLS models employing the wavelet packet transform: A case study concerning FT-IR determination of gasoline parameters.
abstract: The wavelet packet transform (WPT) is a variant of the standard wavelet transform that offers greater flexibility in the decomposition of instrumental signals. Although encouraging results have been published concerning the use of WPT for signal compression and denoising, its application in multivariate calibration problems has received comparatively little attention, with very few contributions reported in the literature. This paper presents an investigation concerning the use of WPT as a feature extraction tool to improve the prediction ability of PLS models. The optimization of the wavelet packet tree is accomplished by using the classic dynamic programming algorithm and an entropy cost function modified to take into account the variance explained by the WPT coefficients. The selection of WPT coefficients for inclusion in the PLS model is carried out on the basis of correlation with the dependent variable, in order to exploit the joint statistics of the instrumental response and the parameter of interest. This WPT-PLS strategy is applied in a case study involving FT-IR spectrometric determination of four gasoline parameters, namely specific mass (SM) and the distillation temperatures at which 10%, 50%, 90% of the sample has evaporated. The dataset comprises 103 gasoline samples collected from gas stations and 6144 wavelengths in the range 2500-15000nm. By applying WPT to the FT-IR spectra, considerable compression with respect to the original wavelength domain is achieved. The effect of varying the wavelet and the threshold level on the prediction ability of the resulting models is investigated. The results show that WPT-PLS outperforms standard PLS in most wavelet-threshold combinations for all determined parameters.
authors.affiliation: Universidade Federal da Paraíba, CCEN, Departamento de Química, Laboratório de Automação e Instrumentação em Química analítica/Quimiometria (LAQA), Caixa Postal 5093, CEP 58051-970, João Pessoa, PB, Brazil.
authors.forename: Rodrigo Neves Figueiredo Dos
authors.initials: RN
authors.lastname: Santos
authors.forename: Roberto Kawakami Harrop
authors.initials: RK
authors.lastname: Galvão
authors.forename: Mario Cesar Ugulino
authors.initials: MC
authors.lastname: Araujo
authors.forename: Edvan Cirino da
authors.initials: EC
authors.lastname: Silva