Parallel EDAs to create multivariate calibration models for quantitative chemical applications

  • Authors:
  • A. Mendiburu;J. Miguel-Alonso;J. A. Lozano;M. Ostra;C. Ubide

  • Affiliations:
  • Department of Computer Architecture and Technology, University of the Basque Country, P. Manuel Lardizabal, San Sebastian, Gipuzkoa, Spain;Department of Computer Architecture and Technology, University of the Basque Country, P. Manuel Lardizabal, San Sebastian, Gipuzkoa, Spain;Department of Computer Science and Artificial Intelligence, The University of the Basque Country, San Sebastián, Spain;Department of Applied Chemistry, The University of the Basque Country, San Sebastián, Spain;Department of Applied Chemistry, The University of the Basque Country, San Sebastián, Spain

  • Venue:
  • Journal of Parallel and Distributed Computing - Special issue on parallel bioinspired algorithms
  • Year:
  • 2006

Quantified Score

Hi-index 0.00

Visualization

Abstract

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 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.