The unified CCS database is one of the most comprehensive CCS databases, covering ~1,700,000 small molecules. It collects 3,539 unified CCS values with well-defined confidence level, and ~12,000,000 predicted CCS values.
This part provides a machine-learning based CCS prediction function with the input of SMILES structures. The prediction error is estimated <2% (Median relative error), and users could predicted CCS values for novel structures.
The part provides an easy-to-use annotation function for various compounds. It supports searching database with measured m/z and CCS, or in conjunct with any other annotation tools for multi-dimensional annotation, such as MetFrag, CFM-ID, MS-FINDER etc.