This dataset includes molecules, their molecular descriptors and experimental retention times. Details on the data curing and dataset content can be found in the following study: B. Sepehri, V. Consonni, D. Ballabio, E. Cruz Muñoz, E. Abbasi, R. Todeschini (2025) Application of QSRR models for predicting the retention times of plant food bioactive compounds: Insight into separation ability and mechanism, submitted to Journal of Chromatography A [link]
Conditions and warranty
The dataset is freeware and may be used if proper reference is given to the authors. Please, refer to the following paper:
B. Sepehri, V. Consonni, D. Ballabio, E. Cruz Muñoz, E. Abbasi, R. Todeschini (2025) Application of QSRR models for predicting the retention times of plant food bioactive compounds: Insight into separation ability and mechanism, submitted to Journal of Chromatography A [link]
Download
Fill in the following form. Your personal data will be used only for notification via email of new releases of the dataset and will not be communicated to external third parties. Once the form has been submitted, open the rar file and extract the files. Have a look to the readme.txt file for further details. If you experience any problem to downlaod the toolbox, write to davide.ballabio@unimib.it.