Calculation of Equilibrium Constants of Ligand Binding by a Metal Ion in Solution Using a Chemometric Procedure

摘要

The method of calculating equilibrium constants has been considered in the work using a chemometric procedure based on the factor analysis of systems, in which a ligand added to a central ion forms in solution a number of complexes [MX_n], n = 1-4. Spectrophotometric titration curves were simulated by means of a matrix model of complex formation. The analysis of the simulated multivariable dependences has shown an opportunity to apply the evolutiing factor analysis to the adequate estimation of complex-formation parameters in the absence of spectral selectivity of separate spectral forms, and also in the absence of concentration regions of full domination of separate components and products of their interaction. The algorithm was developed, which allows true values of matrix model parameters determining the shape of spectrophotometric titration curves to be found without preliminary postulation of a chemical model of the system.