研究目的
Describing the algorithm and developing free software for solving direct or inverse problems of chemical equilibria, including calculating equilibrium compositions and determining equilibrium constants from experimental data.
研究成果
The developed software, KEV, effectively calculates equilibrium compositions and determines equilibrium constants from UV-Vis and potentiometric data, validated against well-studied systems. It contributes to reproducibility in science by providing free, reliable tools, with future work potentially addressing limitations in optimization and model selection.
研究不足
The approach is not free from disadvantages, such as potential ambiguities in solutions when optimizing too many constants, difficulties in finding global minima, and sensitivity to the choice of stoichiometric matrix. Recommendations include avoiding optimization of more than 2-3 constants at once and ensuring appropriate conversion degrees of reagents.
1：Experimental Design and Method Selection:
The methodology involves algorithms based on the maximum likelihood principle for solving systems of equations derived from the acting masses law, material balance expressions, and experimental measurements (UV-Vis absorbance or potentiometric e.m.f.). The Hooke-Jeeves method is used for optimization.
2：Sample Selection and Data Sources:
Input data include stoichiometric matrices, total concentrations of basis components, absorbance or e.m.f. values with inaccuracies, and known equilibrium constants or molar extinction coefficients. Data sources are experimental measurements, with examples provided in the paper and supplementary information.
3：List of Experimental Equipment and Materials:
Not specified in the paper; the focus is on computational methods rather than physical experiments.
4：Experimental Procedures and Operational Workflow:
The workflow includes data input, equilibrium concentration calculation, molar extinction coefficient or standard potential calculation, minimizing function evaluation, iterative optimization, and output of results with deviations and correlations.
5：Data Analysis Methods:
Data analysis uses least squares methods for calculating molar extinction coefficients and standard potentials, finite-difference methods for Jacobi matrix elements, and statistical methods for standard deviations and Pearson correlation coefficients.
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