Computational Methods for the Determination of Formation Constants

This volume is concerned with methods that are available for the calculation of for­ mation constants, in particular computational procedures. Although graphical meth­ ods have considerable value in the exploration of primary (raw) data they have been overtaken by computational methods, which, for the most part, take primary data and return the refined formation constants. Graphical methods are now considered com­ plementary to these general computational procedures. This volume brings together programs that span the lifetime of computer-assisted determination of formation constants. On one hand the reader will find listings of programs that are derived from LETAGROP (b.l961) and the GAUSS-G/SCOGS (b. 1962) families. On the other hand programs are presented that are the newest mem­ bers of the SCOGS lineage and from the on-going MINIQUAD series. One program is presented that describes a computational approach to the classical Hedstrom­ Osterberg methods; another that takes care of electrode calibration in a simple yet rigorous manner. Potentiometry and spectrophotometry are the most popular experimental tech­ niques for equilibrium studies, and the programs in this volume reflect this. Four programs handle potentiometric data, two will process spectrophotometric data, and one makes use of both types of data separately or in combination.

1 The Determination of Formation Constants: An Overview of Computational Methods for Data Processing.- 1. Introduction.- 2. Direct Search and Univariate Methods.- 3. Least-Squares Methods.- 4. Other Methods.- 5. Summary.- 6. References.- 2 Strategies for Solution Equilibria Studies with Specific Reference to Spectrophotometry.- 1. Elucidation of the Equilibrium Model.- 2. Determination of pKa’s from Absorbance pH Studies.- 3. Initial Methods for Investigating Complex Equlibria.- 4. Conclusions.- 5. References.- 3 MAGEC: A Program for the Definite Calibration of the Glass Electrode.- 1. Introduction.- 2. Descrition of the Program MAGEC.- 3. References.- 4. Instructions for the Use of MAGEC.- 5. Presentation of the Program.- 4 SCOGS2: A Nonlinear Least-Squares Program for the Evaluation of Formation Constants of Metal Complexes.- 1. Introduction.- 2. Description of the Program SCOGS2.- 3. References.- 4. Instructions for SCOGS2.- 5. Presentation of the Program.- 5 MINIQUAD and MIQUV: Two Approaches for the Computation of Formation Constants from Potentiometric Data.- 1. Introduction.- 2. Description of the Programs.- 3. References.- 4. Instructions for the Programs.- 5. Presentation of the Programs.- 6 SQUAD: Stability Quotients from Absorbance Data.- 1. Introduction.- 2. Description of the Program SQUAD.- 3. References.- 4. Instructions for SQUAD.- 5. Presentation of the Program.- 7 General Computer Programs for the Determination of Formation Constants from Various Types of Data.- 1. Multiparametric Curve Fitting Using ABLET.- 2. MRLET: Formation Constants of MmLn from Mole Ratio Data.- 3. POLET: Formation Constants from Potentiometric Data.- 4. EXLET: Formation Constants and Related Parameters from Spectrophotometric Extraction Data.- 5. Other Programs of the ABLETFamily.- 6. References.- 8 PSEQUAD: A Comprehensive Program for the Evaluation of Potentiometric and/or Spectrophotometric Equilibrium Data Using Analytical Derivatives.- 1. Introduction.- 2. Description of the Program PSEQUAD.- 3. References.- 4. Program Instructions.- 5. Presentation of the Program.- 9 STBLTY: Methods for Construction and Refinement of Equilibrium Models.- 1. Introduction.- 2. Program Description.- 3. References.- 4. Description of Batch Input Protocol.- 5. Source Listing of Stblty.