Program PKAS: a novel algorithm for the computation of successive protonation constants

Abstract

A new algorithm for the simultaneous determination of any number of protonation constants from potentiometric equilibrium data is described. This algorithm is characterized by a unique approach to the internal refinement of the constants and by the analytical nature of the numerical analysis whereby minimization is sought and achieved on the residuals between calculated and observed pH. The FORTRAN IV computer program PKAS utilizing this generalized algorithm has been written and developed and tested on 30 multidentate ligands. The details of the algorithm and the program are described and samples of its recorded usage are provided, indicating its versatility in application.