ArticleThe journal of physical chemistry. A2026
Predicting Chromatographic Retention Times from Quantum-Chemical Solvation Free Energies: A Pilot Study of Oxysterols.
Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
High-performance liquid chromatography (HPLC) is a key component of analytical chemistry workflows. In HPLC, analytes are separated by retention times (RTs), which depend on analyte partitioning between a column stationary phase and a solvent mobile phase. Measured RT depends on the details of the chromatographic method: solvent and stationary phase composition, solvent gradient, pH, temperature, and more. Predicting RT remains a challenge across different chromatographic conditions. We present a pilot study using quantum chemistry and continuum solvent models to predict analyte transfer between stationary and mobile phases. Simulations of a set of oxysterols suggest that computed solvation free energies can complement machine-learned models and potentially advance de novo prediction of RT.
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