Large CCS dataset (~90,000,000 molecules) predicted by SigmaCCS
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https://zenodo.org/record/5501673
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资源简介：
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.
创建时间：
2021-09-19
