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OS: Linux, Windows, Mac

License: Freeare, GPL

A Software Package for Analyzing Potentiometric Titration Data and Optimizing Surface Protonation Models.

ProtoFit is a tool for optimization of surface protonation models from acid-base titration data. The software consists of two parts: ProtoFit, which is the program for model parameter optimization and simulation; and ProtoFit-GUI, a graphical user interface to ProtoFit with data and model visualization capabilities. ProtoFit-GUI provides for easy simulation of titrations and graphical comparison of model with measurements.

ProtoFit can be used to optimize surface protonation models with up to four discrete surface sites. The models may include the Double Layer Model (DLM), Constant Capacitance Model (CCM), Donnan Shell Model (DSM), and a non-electrostatic model (NEM). Activity coefficients can be modeled by the Davies, Truesdell-Jones, and Extended Debye-Huckel equations, or it can be assumed that activity coefficients equal 1.

For the purpose of protonation model optimization, ProtoFit is an alternative to the widely-used program FITEQL. While FITEQL is designed to solve a much wider range of problems, ProtoFit has unique features useful for analysis of titration data as well as a fundamentally different approach to model optimization.