AllCCS is a powerful platform to support various applications in ion mobility-mass spectrometry (IM-MS). It is designed with three major functions: 1) the unified CCS database; 2) the machine-learning based CCS prediction; and 3) the annotation of small molecules. The unified CCS database is one of the most comprehensive CCS databases with a total of ~1,700,000 small molecules. It provides a universal platform to embrace both experimental (3,539) and predicted CCS values (~12,000,000). The machine-learning based prediction supports the convenient calculation of CCS values from SMILES structures. This function utilizes the second generation algorithm to generate CCS values and incorporates a RSS score for structural similarity evaluation. The annotation function provides an easy-to-use approach to annotate various small molecules. It supports to search the databases with measured m/z and CCS values for annotation, and perform multi-dimensional match with other annotation tools, such as MetFrag, CFM-ID, and MS-Finder.
Zhiwei Zhou (firstname.lastname@example.org)
Zheng-Jiang Zhu (email@example.com)
Laboratory for Mass Spectrometry and Metabolomics
IRCBC, Shanghai Institute of Organic Chemistry
Chinese Academy of Sciences, Shanghai, China
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, Accepted.