Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS.

ABSTRACT: Untargeted metabolomic measurements using mass spectrometry are a powerful tool for uncovering new small molecules with environmental and biological importance. The small molecule identification step, however, still remains an enormous challenge due to fragmentation difficulties or unspecific fragment ion information. Current methods to address this challenge are often dependent on databases or require the use of nuclear magnetic resonance (NMR), which have their own difficulties. The use of the gas-phase collision cross section (CCS) values obtained from ion mobility spectrometry (IMS) measurements were recently demonstrated to reduce the number of false positive metabolite identifications. While promising, the amount of empirical CCS information currently available is limited, thus predi

SUBMITTER: Plante PL 

PROVIDER: S-EPMC6628689 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature