Monte Carlo Study of Error Propagation in the Poten Tiometric Determination of Formation Constants: Residual Anal Ysis (original) (raw)
Realistic estimates of standard deviations of the f ormation constants of metal ion complexes calculated from potentiometric titrations can be qu antified by a Monte Carlo-based technique from estimates of the experimental errors in titration parameters. This Monte Carlo analysis has also potential implications for model selection. A Matlab ® programme is presented to quantify the statistical uncertainty on the optimized stability constants in complex models. The programme consists of a data generation part and a refinement part. The refinement algorithm uses th e nonlinear least squares method to minimize the sum of weighted squared differences between the experimental and calculated electrode potentials. It is demonstrated from an an alysis of simulated and experimental data of Ag(I)-diamine complex equilibria in certain case s the risk of accepting a false model is real! Residual plots show that the �2 test is the least convincing and most controversia l criterion for model selec...
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