Metabolite collision cross section prediction without energy-minimized structures
Molly T. Soper-Hopper, J. Vandegrift, Erin Baker, Facundo M. Fernández
Abstract
(median error of ∼2%) using linear methods accesible to most researchers. A comparison on the performance of 2D vs. 3D molecular descriptors for the purposes of CCS prediction is also presented for the first time, enabling CCS prediction without a priori knowledge of the metabolite's energy-minimized structure.
Topics & Concepts
CollisionMetaboliteMass spectrometryCross section (physics)Ion-mobility spectrometryMatching (statistics)ChemistrySection (typography)Computer sciencePhysicsChromatographyMathematicsStatisticsBiochemistryOperating systemQuantum mechanicsComputer securityMetabolomics and Mass Spectrometry StudiesMass Spectrometry Techniques and ApplicationsAnalytical Chemistry and Chromatography