Dentsu Aegis Network Russia, Presnenskaya nab. 6/2, 123317 Moscow, Russia.
Research Institute of Thermodynamics and Kinetics of Chemical Processes, Ivanovo State University of Chemistry and Technology, Sheremetevskii pr. 10, 153000 Ivanovo, Russia.
Talanta. 2019 Jun 1;198:200-205. doi: 10.1016/j.talanta.2019.01.107. Epub 2019 Jan 31.
Present paper reports on an algorithm for calculating the equilibrium composition of several compounds mixture if their total (equilibrium) concentrations and the equilibrium constants of reactions between them are known. The algorithm for determining the unknown equilibrium constants from UV-Vis or potentiometric experimental data using minimizing function (maximal likelihood method) is described. The recommendations on the evaluating of equilibrium constants from experimental results are given. The algorithms described are realized as free-of-charge distributed software/scripts bundle/source code.
本文介绍了一种算法，用于计算已知总（平衡）浓度和它们之间反应平衡常数的几种化合物混合物的平衡组成。本文还描述了一种使用最小化函数（最大似然法）从紫外可见或电位实验数据确定未知平衡常数的算法。本文给出了从实验结果评估平衡常数的建议。本文描述的算法已实现为免费分发的软件/脚本包/源代码。
