Automated R workflow for Batman peak fitting using unified equation and stochastic modeling

Mirzahosseini, Arash and Sepsey, Annamária and Mhammad, Ali and Dombi, Gergely and Horváth, Simon and Tóth, Eliza and Németh, Gábor and Trapp, Oliver and Felinger, Attila and Tóth, Gergő (2026) Automated R workflow for Batman peak fitting using unified equation and stochastic modeling. JOURNAL OF CHROMATOGRAPHY A, 1766. No. 466558. ISSN 0021-9673

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Abstract

Many drugs are chiral, and their enantiomers often display distinct pharmacological activities. Accurate determination of enantiomerization kinetics during chromatographic separations is therefore of critical importance. Batman peaks (plateau regions arising between partially resolved enantiomer peaks) carry valuable information about on-column interconversion dynamics. We developed an automated R framework that integrates both the unified equation and a stochastic model to extract kinetic and thermodynamic constants from chromatographic data. The workflow applies robust optimization algorithms to enhance flexibility, accelerate fitting, and improve accuracy relative to manual approaches. Quetiapine chromatograms were analyzed over a wide range of flow rates (0.1mL∕min to 3.0mL∕min) and temperatures (10◦C to 40◦C). Both the unified equation and the stochastic model produced consistent rate constants, which were in good agreement with values obtained from optical rotation experiments. Notably, the stochastic model remained applicable even under extreme conditions where peaks coalesced. Linearized Eyring–Polányi analysis afforded the determination of thermodynamic parameters. The presented workflow provides a robust, flexible, and customizable platform for determining enantiomerization kinetics from Batman peaks. By combining the unified equation with stochastic modeling, it delivers reliable results across diverse chromatographic conditions. This framework is readily adaptable for routine analysis of dynamic enantiomerization in pharmaceutical and analytical chemistry applications.

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