Ohio University Chemistry Professor Eric Masson develops open-source software to advance chemical research

Eric Masson, professor and chair of the Department of Chemistry and Biochemistry in Ohio University's College of Arts and Sciences and a member of the Nanoscale & Quantum Phenomena Institute (NQPI), has developed a powerful new software platform that makes advanced chemical data analysis more accessible to researchers and students worldwide.

His recent paper, “Equilibrist: A Browser-Based Platform for Fitting Equilibrium and Rate Constants from Optical and NMR Data,” was published in the American Chemical Society's Journal of Chemical Information and Modeling. The work introduces Equilibrist, a free, open-source computational tool designed to help scientists understand how molecules interact, bind, and react.

Understanding molecular interactions is fundamental to chemistry, biochemistry, materials science, and drug discovery. Researchers frequently use optical spectroscopy and nuclear magnetic resonance (NMR) to monitor chemical processes. However, converting experimental measurements into meaningful quantities, such as molecular binding strengths and reaction rates, often requires sophisticated mathematical modeling and specialized software.

Equilibrist addresses this challenge by integrating multiple analytical capabilities into a single, user-friendly platform. The software allows scientists to analyze chemical equilibria and reaction kinetics using experimental data from UV–visible absorption, fluorescence, NMR spectroscopy, and concentration measurements. It supports complex chemical systems involving multiple interacting molecular species and competing reactions.

A particularly important contribution is the platform's emphasis on scientific reliability. Rather than simply producing numerical results that fit experimental measurements, Equilibrist incorporates advanced statistical tools to evaluate whether a proposed chemical model is appropriate, how confidently its parameters can be determined, and how experimental uncertainties affect the conclusions.

These capabilities help researchers distinguish meaningful chemical behavior from apparent patterns that may arise from insufficient data or uncertain model parameters.

The software also promotes transparency and reproducibility. Researchers can export their analyses, including experimental inputs, fitted parameters, and statistical diagnostics, allowing others to independently examine and reproduce the results. Its open-source design and browser-based interface, running locally on a computer, reduce barriers to adoption by laboratories and educational institutions.

Supported by the U.S. Department of Energy and the National Science Foundation, the project demonstrates how computational innovation can enhance experimental chemistry while making sophisticated research tools broadly available.

Masson's contribution also highlights NQPI's interdisciplinary mission of integrating experimental measurements, theoretical modeling, and computational methods to advance the understanding of molecular and nanoscale phenomena.

By making rigorous chemical analysis more accessible, Equilibrist has the potential to benefit researchers across chemistry, biochemistry, and materials science, while providing a valuable educational resource for the next generation of scientists.