This dataset includes the list of 424 compounds selected from PredRet database with the following information and data: molecule ID code; chemical name; IUPAC International Chemical Identifier (InChI), taxonomy (subclass), the entire set of 889 molecular descriptors used in the GA-MLR variable selection, for each chromatographic system (CS1, CS14 and CS17), the values (in minutes) of experimental retention times (RTs), the QSRR molecular descriptors selected after preliminary screening and used in the final GA selection stage.
These data can be used to reproduce results published 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, Journal of Chromatography A, 1758, 466194 [link]
Moroever, the list of 4482 molecules selected from FooDB database with the following information and data are provided: molecule ID code, SMILES notation, for each chromatographic system the values (in minutes) of predicted retention times (RTs) and other related statistics.
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, Journal of Chromatography A, 1758, 466194 [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. If you experience any problem to downlaod the toolbox, write to davide.ballabio@unimib.it.
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