A general informatic tool for treating solution equilibria in supramolecular chemistry

This work presents a versatile, open-source computational framework for the quantitative analysis of equilibria in solution, with particular emphasis on problems commonly encountered in supramolecular chemistry. The approach is based on a general numerical treatment of complex equilibrium systems, overcoming the limitations of analytical solutions that are restricted to only the simplest cases. The framework is implemented through a series of MATLAB scripts that are fully transparent, easily modifiable, and freely available, thereby avoiding the “black box” character of many commercial programs and enabling users to adapt the workflow to their specific experimental systems. The capabilities and performance of the tool are illustrated through its application to a range of representative datasets, including real experimental data acquired in the course of our own research activities. We demonstrate its utility for the analysis of host–guest complexation and acid–base titrations in which complexation phenomena are involved, thereby illustrating its reliability and broad applicability to recurring problems in supramolecular chemistry. At the same time, the methodology retains general validity for the treatment of almost any equilibrium process occurring in solution. By providing detailed documentation of the underlying mathematical and computational procedures, as well as complete access to the original scripts, this work promotes reproducibility and offers a flexible platform that can be readily employed to test mechanistic hypotheses and readily extended to address new and more elaborate systems.