Parallel EDAs to create multivariate calibration models for quantitative chemical applications
This paper describes the application of a collection of data mining methods to solve a calibration problem in a quantitative chemistry environment. Experimental data obtained from reactions which involve known concentrations of two or more components are used to calibrate a model that, later, will be used to predict the (unknown) concentrations of those components in a new reaction. This problem can be seen as a selection+prediction selection + prediction one, where the goal is to obtain good values for the variables to predict while minimizing the number of the input variables needed, taking a small subset of really significant ones. Initial approaches to the problem were principal components analysis and filtering combined with two prediction techniques: artificial neural networks and partial least squares regression. Finally, a parallel estimation of distribution algorithm was used to reduce the number of variables to be used for prediction, yielding the best models for all the considered problems.
artificial neural network partial least squares regression estimation of distribution algorithms evolutionary algorithms parallel computing feature extraction and construction chemical calibration models