ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Evaluation of Equilibrium Constants from Potentiometrie Z—pH Normalized Curves Using the Partial Least Squares (PLS) Self-Calibration Method

J. Perůtka, J. Havel, L. Galindo, F. G. Montelongo, and J. J. Arias León

Department of Analytical Chemistry, Faculty of Science, Masaryk University, CZ-611 31 Brno, Czech Republic

Abstract: The Partial Least Squares (PLS) multivariate calibration method accompanied by the so-called ''self-calibration'' approach enables to evaluate equilibrium data and obtain stability or equilibrium constants. The idea of the PLS self-calibration technique is similar to the so-called ''normalized graphs'' method. The calibration matrix is calculated from proposed initial parameters applying a method of experimental design. The method is validated on examples of simulated and experimental data and it was proved that it converges quite well. The proposed method represents a new approach towards the equilibrium data evaluation. Even though it is demonstrated on examples of potentiometric data, the proposed PLS self-calibration method can be used to evaluate any kind of chemical equilibrium data. A comparison with the ''classical'' approaches that are used in most of the minimizing programs has been done.

Full paper in Portable Document Format: 504a162.pdf

Chemical Papers 50 (4) 162–166 (1996)