CCSbase

We used this database to train a machine learning-based CCS prediction model, employing a combination of conventional 2D molecular descriptors and novel 3D descriptors, achieving high prediction accuracies (0.8-2.2% median relative error on test set data). The inclusion of 3D information in the prediction model enables the prediction of different CCS values for different protomers, conformers, and positional isomers, which is not possible using conventional 2D descriptors.