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.
In AllCCS2 version, 7,713 unified experimental CCS values with defined confidence levels, and ~2,000,000 small molesules with ~14,000,000 predicted CCS values.
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. MPV score is provided to evaluate the model prediction variation in AllCCS2.
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 May 22, 2023
• Statistics of predicted database: 2,047,443 compounds and 14,332,101 predicted CCS values
• Statistics of experimental database: 4,326 compounds, 7,713 unified CCS values and 10,384 CCS records
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
• Update of AllCCS2 V1 (2023.05.22)
• 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
- H. Zhang, M. Luo, H. Wang, F. Ren, Y. Yin, and Z.-J. Zhu*, AllCCS2: Curation of Ion Mobility Collision Cross-Section Atlas for Small Molecules Using Comprehensive Molecular Representations, Analytical Chemistry, 2023, 95, 37, 13913-13921. Link