Database

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.

Prediction

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.

Annotation

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.

Database statistics

  • 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

  • Cloud server online test (2019.11.08)
  • Demo webserver online (2019.09.22)

Publication

  1. 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, Submitted

Web information

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