Predicting in silico electron ionization mass spectra using quantum chemistry

摘要

Workflow of QCEIMS. (1) generating conformers by equilibrium molecular dynamics; (2) ionizing each neutral starting structure by assigning impact excess energy (IEE) to kinetic energy; (3) generating EI fragments by parallel molecular dynamics; (4) assigning charges on each fragment using ionization potential (IP) energies and peak intensity counts, then assembling fragments to obtain summary spectra