Published September 12, 2021
| Version 1.0.0
Dataset
Open
Large CCS dataset (~90,000,000 molecules) predicted by SigmaCCS
Creators
- 1. College of Chemistry and Chemical Engineering, Central South University
- 2. School of Computer Science and Engineering, Central South University
- 3. Yunnan Academy of Tobacco Agricultural Sciences, Kunming
Description
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.
Files
CCS dataset.zip
Files
(7.4 GB)
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md5:a88402fd27c522fc0b64801e1baa141c
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