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Communications of the ACM

Application of IBM 1620 EDP methods to the calculation of the formulation constants of complex ions


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In the course of our work on the physical chemistry of histamine and related compounds, we have done extensive work involving potentiometric titration of systems of chelates of these ligands with various metallic ions, negative ions, and small molecules. The resulting data is used to calculate the stability constants in solution (1, 2, 3, 4). The mathematical calculations for a single titration require two to four hours when done on a desk calculator, even when the operator is experienced. This is a serious disadvantage of the technique. The more accurate methods of successive approximations and of simultaneous equations [2] are so time consuming that their routine use is impractical without the aid of a high speed computer.

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