(541c) Mathematical Modeling and Simulation Software for Electrophoresis

As this year Achievement Award goes to Prof. Pier Giorgio Righetti, his contribution to mathematical modeling, numerical simulation and software tools for electrophoresis is highlighted.

Despite the fact scientific fundamentals for calculating properties of aqueous ionic solutions in the range of molarities used in electrophoresis had been developed in the first half of the 20^th century most of the electrophoresis practitioners in the second half of the same century used only simple Henderson–Hasselbalch equation or experimental methods for assessing pH of buffer solutions.

In the late 80s – early 90s Prof. Righetti and his co-workers developed algorithms and Windows application (Doctor pH) for optimizing mixtures of buffers and titrants for creating immobilized pH gradients and calculating pH of membranes. The efficient algorithms made it possible to run this application on the first versions of Windows on PCs of early 90s. A thorough experimental validation made it a useful tool for practical work.

Practical Capillary Electrophoresis research in Righetti’s lab went together with a research on thermal heating inside the capillary and numerical simulations of electrophoresis in a capillary. Thermal studies resulted in creation of Capillary Zone Electrophoresis Assistant (CZEA) application used to determine the temperature of the buffer within the capillary during the electrophoresis run based on known parameters of the buffer and the capillary instrument or a calibration procedure.

The numerical simulations of the ionic transport served as an important link between the works of Milan Bier’s group and modern electromigration modeling tools such as PeakMaster, Simul, Buffer Workshop, and SPRESSO.

Several of the currently available tools for modeling solution properties and elctromigration are reviewed and examples presented.