AllCCS is a powerful platform to support various applications in Ion Mobility – Mass Spectrometry (IM-MS). It is designed to contain three major parts: 1) Unified CCS database, 2) Machine learning based CCS prediction, and 3) small molecule annotation. The unified CCS database is one of the most comprehensive CCS databases, covering ~1,700,000 small molecules. It provides a universal platform to contain both experimental CCS values (3,539) and predicted CCS values (over 10,000,000). Machine learning based CCS prediction function supports convenient prediction from SMILES structure to CCS values. This function utilizes the second generation CCS prediction algorithm to generate CCS values and RSS score for novel structures. Small molecule annotation provides an easy-to-use annotation function for various features or compounds. It is supported to search database with measured m/z and CCS for annotation, or in conjunct with any other annotation tools, such as MetFrag, CFM-ID, and MS-Finder etc.
Zhiwei Zhou (email@example.com)
Zheng-Jiang Zhu (firstname.lastname@example.org)
Laboratory for Mass Spectrometry and Metabolomics
IRCBC, Shanghai Institute of Organic Chemistry
Chinese Academy of Sciences, Shanghai, China
If this web server is useful in your project, please cite our articles.
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
Please click here to download raw data used in manuscript.
The aging mouse tissue data sets and others are currently in curation in MetaboLights, and would be accessible soon (Project ID: MTBLS1622, MTBLS1693)
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