Collision cross section compendium to annotate and predict multi-omic compound identities.

ABSTRACT: Ion mobility mass spectrometry (IM-MS) expands the analyte coverage of existing multi-omic workflows by providing an additional separation dimension as well as a parameter for characterization and identification of molecules - the collision cross section (CCS). This work presents a large, Unified CCS compendium of >3800 experimentally acquired CCS values obtained from traceable molecular standards and measured with drift tube ion mobility-mass spectrometers. An interactive visualization of this compendium along with data analytic tools have been made openly accessible. 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 perfor

SUBMITTER: Picache JA 

PROVIDER: S-EPMC6349024 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature