Database
The unified AllCCS database is one of the most comprehensive CCS databases with a total of ~1,700,000 small molecules. AllCCS collects 3,539 unified experimental CCS values with defined confidence levels, and ~12,000,000 predicted CCS.
Prediction
AllCCS provides a machine-learning based CCS prediction. Users could predicted CCS values for any small molecules with the input of SMILES structures. The prediction error is estimated less than 2% (median relative error). RSS score is provided to evaluate the structural similarity of the inputted molecule.
Annotation
AllCCS provides an easy-to-use function for annotating both known and unknown small molecules. It supports to search the databases with experimental m/z and CCS values, and perform multi-dimensional match with other in-silico MS/MS tools, such as MetFrag, CFM-ID, MS-FINDER.
Database statistics
Updated on Oct. 17, 2020
• Statistics of database: 2,004,177 compounds and 13,545,932 CCS records
Updated on June 8, 2020
• Statistics of predicted database: 1,759,964 compounds and 12,323,287 CCS records
• Statistics of experimental database: 2,193 compounds, 3,539 unified CCS values and 5,119 CCS records
• Statistics of extended DB (ExtDB): 93,808 putative compounds, 656,656 CCS records
Updated on Nov. 8, 2019
• Statistics of database: 1,670,596 compounds and 11,697,711 CCS records
• Statistics of experimental database: 2,193 compounds, 3,539 unified CCS and 5,119 CCS records
News
• Add LipidIMMS DB (2020.10.18)
• Update of AllCCS V1.10: add extended DB (ExtDB) (2020.06.09)
• Cloud server online (2019.11.08)
• Demo webserver online (2019.09.22)
Publication
- Z. Zhou, M. Luo, X. Chen, Y. Yin, X. Xiong, R. Wang, and Z.-J. Zhu*, Ion Mobility Collision Cross-Section Atlas for Known and Unknown Metabolite Annotation in Untargeted Metabolomics, Nature Communications, 2020, 11:4334. Link