Large CCS dataset (~90,000,000 molecules) predicted by SigmaCCS

We developed a model named SigmaCCS which can be used to predict CCS of compounds,and a dataset including CCS values of ~90,000,000 molecules from Pubchem was formed.For each molecules,there are "Pubchem ID","SMILES","InChi","Inchikey","Molecular Weight","Exact Mass","Formula"and predicted CCS values of three adduct ion type ([M+H]⁺,[M-H]^-,[M+Na]⁺). We believe this dataset can unleash the true potential of IMS in molecule identification.