Public Data files for DeepCDM

Public data files for experiments in DeepCDM.

merged_MoNA_ESI-MSMS_spectra.sdf is used for model pre-training, replicate_from_mona.sdf is used for validation in pre-training.

fine_tuning_example.sdf is a demo training set used for model fine-tuning, while replicate_from_dansylation_example.sdf is a demo for validation. Larger training set is recommended for better performance. Moreover, the training set for fine-tuning can be changed for variable CDMs.

example_molecule.sdf is a example of molecular structural information for spectrum prediction.

All raw data of wastewater samples.