Computational study demonstrates accurate collision cross section prediction across diverse small molecules, indicating streamlined ion mobility-based structural annotation.
Key Points
Develop and validate MobCal-MPI-X, an automated pipeline to predict low-field collision cross sections and high-field mobility from minimal user structural input.
Automated the sequential identification of lowest-energy charge sites, conformational ensemble generation, density functional theory refinement, and trajectory-method mobility simulations.
Benchmarked the workflow against three independent experimental datasets of environmental contaminants, pharmaceuticals, and forensic analytes measured via APCI and (-)ESI.
Yielded a mean absolute error of 2.0% for positive ions and 3.3% for negative ions in low-field collision cross section predictions using Boltzmann-averaged conformers.
Successfully matched experimental high-field mobility trends and alpha-function curve profiles across diverse chemical classes.