Collision Cross Section Database

Online Collision Cross Section Compendium: A unified CCS Compendium is an online interactive tool that utilizes ion mobility collision cross sections to annotate biochemical molecules. Launch the interactive unified CCS Compendium here.

The Unified Compendium is a repository of > 3800 experimentally acquired CCS values obtained from traceable molecular standards and measured with drift tube-mass spectrometers. Represented in the Compendium are 14 structurally-based chemical super classes, consisting of a total of 80 classes and 157 subclasses. Using this large data set, regression fitting and predictive statistics have been performed to describe mass-CCS correlations specific to each chemical ontology. These structural trends provide a rapid and effective filtering method in the traditional untargeted workflow for identification of unknown biochemical species. The predictive abilities of this Compendium will improve in specificity and expand across more chemical classes as data from the IM-MS community is contributed.

 

Picache, J. A.; Rose, B. S.; Balinski, A.; Leaptrot, K. L.; May, J. C.; Sherrod, S. D.; McLean, J. A.  Chem. Sci. 2018, PrePrint, DOI: 10.1039/C8SC04396E.