We used chemometrics to establish a QSPR (Quantitative Structure Property Relationship) model between the chemical structure of bioactve compounds and their chromatographic retention time. The open access paper is now available: Sepehri, B., Consonni, V., Ballabio, D., Cruz Muñoz, E., Abbasi, E., Todeschini, R. (2025) Application of QSRR models for predicting the retention times of plant food bioactive compounds, Journal of Chromatography A, 1758, 466194 [link]
Moreover, data to reproduce the proposed QSPR models are available at the following link: https://michem.unimib.it/download/data/retention-times-bioactive-compounds-qspr/