This dataset includes 492 molecules and their molecular descriptors, which were used to develop QSPR models to predict SFC−MS retention times. Details on the data curing and dataset content can be found in the following study: Consonni, V., Rojas, C., Guerrero, J., Mendoza, M., Termopoli, V., Ballabio, D. (2025) Kernel-based reliability potential to assist QSPR prediction and system transfer of SFC−MS retention time, Chemometrics and Intelligent Laboratory Systems, 263,105435 [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:
Consonni, V., Rojas, C., Guerrero, J., Mendoza, M., Termopoli, V., Ballabio, D. (2025) Kernel-based reliability potential to assist QSPR prediction and system transfer of SFC−MS retention time, Chemometrics and Intelligent Laboratory Systems, 263,105435 [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.