title: Simultaneous data pre-processing and SVM classification model selection based on a parallel genetic algorithm applied to spectroscopic data of olive oils.
abstract: Classification is an important task in chemometrics. For several years now, support vector machines (SVMs) have proven to be powerful for infrared spectral data classification. However such methods require optimisation of parameters in order to control the risk of overfitting and the complexity of the boundary. Furthermore, it is established that the prediction ability of classification models can be improved using pre-processing in order to remove unwanted variance in the spectra. In this paper we propose a new methodology based on genetic algorithm (GA) for the simultaneous optimisation of SVM parameters and pre-processing (GENOPT-SVM). The method has been tested for the discrimination of the geographical origin of Italian olive oil (Ligurian and non-Ligurian) on the basis of near infrared (NIR) or mid infrared (FTIR) spectra. Different classification models (PLS-DA, SVM with mean centre data, GENOPT-SVM) have been tested and statistically compared using McNemar's statistical test. For the two datasets, SVM with optimised pre-processing give models with higher accuracy than the one obtained with PLS-DA on pre-processed data. In the case of the NIR dataset, most of this accuracy improvement (86.3% compared with 82.8% for PLS-DA) occurred using only a single pre-processing step. For the FTIR dataset, three optimised pre-processing steps are required to obtain SVM model with significant accuracy improvement (82.2%) compared to the one obtained with PLS-DA (78.6%). Furthermore, this study demonstrates that even SVM models have to be developed on the basis of well-corrected spectral data in order to obtain higher classification rates.
authors.affiliation: Laboratoire de Spectrochimie Infrarouge et Raman (LASIR CNRS UMR 8516), Université de Lille 1 Sciences et Technologies, Bât. C5, 59655 Villeneuve d'Ascq, France. Electronic address: olivier.devos@univ-lille1.fr.
authors.forename: Olivier
authors.initials: O
authors.lastname: Devos
authors.forename: Gerard
authors.initials: G
authors.lastname: Downey
authors.forename: Ludovic
authors.initials: L
authors.lastname: Duponchel
mesh_terms: D000465:Algorithms; D031658:Olea / Q000737:chemistry / Q000145:classification* / Q000235:genetics*; D000069463:Olive Oil; D010938:Plant Oils / Q000737:chemistry / Q000145:classification*; D019265:Spectroscopy, Near-Infrared; D060388:Support Vector Machine
chemical_list: D000069463:Olive Oil; D010938:Plant Oils
keywords: Classification; Genetic algorithm; Infrared spectroscopy; Parameter optimisation; Spectral pre-processing; Support vector machines