Processing of spectrophotometric array signals using an artificial intelligence method

This paper addresses processing of spectrophotometric array signals based on genetic algorithms (GA) least square support vector machines (LS-SVM) regression to provide a powerful model for machine learning and data mining. The key to complete LS-SVM regression is to choose its optimal parameters. Due to their outstanding ability in solving global optimization problems in complex multidimensional search space, GA are used in this study to obtain the optimal parameter combination of the LS-SVM model. Experimental results showed the GA-LS-SVM method to be successful for simultaneous multicomponent determination even where severe overlap of spectra was present. KeywordsLeast squares support vector machines; Genetic algorithms; Spectrophotometric array signals; Overlapping spectra; Artificial intelligence Nowadays, with the application of photometric diode array detector and computers, rapid scanning commercial spectrophotometers are capable of quickly generating huge data consisting of hundreds and even thousands of absorbance values per spectrum. The array data named fullspectrum contain sufficient information to be able to determine the contents of various compounds. The main drawback of ultraviolet-visible (UV-VIS) is its poor selectivity because in many cases UV-VIS spectra display strong overlaps, especially some less specific and selective chromagenic reagents often give rise to strongly overlapped spectra in many cases. The combination of artificial intelligence methods with the computer-controlled spectrophotometers was proven to be effective in overcoming this difficulty [1-3]. Artificial neural network (ANN) is a form of artificial intelligence that mathematically simulates biological nervous system [4, 5]. However, ANN often has slow convergence, is prone to the existence of many local minima during training, and has a tendency of overfitting. Recently, a promising technology called support vector machines (SVM) has been used for classification and regression problems. SVM pioneered by Vapnik is a kind of machine learning method based on modern statistical learning theory and has notable properties including absence of local minima and high generalization ability [6, 7]. Suykens and his coworkers [8] introduced a modified version of SVM called least square SVM (LS-SVM) , which requires solving a set of linear equations instead of a quadratic programming problem and is much easier and computationally simpler than SVM. SVM and LS-SVM represent relatively recent artificial intelligence method and have found some applications in image analysis, classification and disease diagnosis etc. [9, 10]. It is worth mentioning that the success of LS-SVM model is highly dependent on the optimum choice of two parameters, the relative weight of regression error γ and the kernel width σ of radial basis function (RBF). Genetic algorithms (GA) [11, 12] introduced by John Holland are probabilistic optimization techniques based on natural evolution and genetics and Darwin’s theory of survival of the best. With their efficient and robust global search ability, GA are used to search two optimal parameters for the LS-SVM model simultaneously and automatically. The LS-SVM model then performs the regression task using these optimal parameters.