CCSbase is a product of the Libin Xu Lab in the Department of Medicinal Chemistry at the University of Washington. CCSbase is an integrated platform consisting of a comprehensive database of Collision Cross Section (CCS) measurements taken from a variety of sources (see references below) and a high-quality and high-throughput CCS prediction model trained with this database using machine learning. The CCS measurements were made on a variety of instruments (both drift tube and traveling wave) using nitrogen as the drift gas and represent broad coverage of chemical structural diversity, such as lipids, water-soluble metabolites, small molecules, drugs, etc. The instrument platform and method for each CCS measurement are specified for each entry for user’s reference.
This website and its associated content (the “Website”) are Copyright of Jang Ho Cho, Dylan Ross, and Libin Xu (2019). All rights are reserved.
Permission is hereby granted, free of charge, to any person wishing to use the Website, including the CCS database and/or CCS prediction, subject to the following conditions:
1. Any derivative works (e.g. softwares, websites) must reproduce the above copyright notice.
2. Use of the Website must be for academic, non-commercial purposes only.
3. Any published works (e.g. journal articles, blog posts) using or referencing the Website, be they digital or in print, must include the appropriate citation (Ross, D. H., Cho, J. H. & Xu, L. Anal. Chem. (2020). doi:10.1021/acs.analchem.9b05772).
V1.3 - Current Version
V1.0 - 7688 Total Entries (February 25, 2020). Initial combined CCS database from Ross et al. Anal. Chem. (2020).
V1.1 - 13704 Total Entries (March 17, 2020). Added two recently published datasets with TIMS CCS values for a large number of lipids in positive and negative modes: Vasilopoulou et al. Nature Comm. 1–11 (2020) and Tsugawa et al. bioRxiv 37, 513 (2020).
V1.2 - 14008 Total Entries (August 20, 2020). Added three datasets covering abused drugs and toxic compounds [Lian, R. et al. Anal. Methods 10, 749–756 (2018)], human and veterinary drugs [Tejada-Casado, C. et al. Anal. Chim. Acta 1043, 52–63 (2018)], and bile acids [Poland, J. C. et al. JASMS 31, 1625–1631 (2020)].
V1.3 - 12577 Total Entries (August 18th, 2021) see relevant commit here
V1.1 - Current Version
V1.0 - 4823315 Total Entries (August 31, 2020)
V1.1 - 7752366 Total Entries (October 16, 2020)
V1.2 - Current Version
V1.1 - (January 13, 2021)
V1.2 - (August 18th, 2021) see relevant commit here
V1.2 - Current Version
V1.0 - 101593 Total Entries (April 14th, 2020)
V1.1 - 145387 Total Entries (June 1st, 2020)
V1.2 - 153795 Total Entries (August 18th, 2021), see relevant commit here