Development of a Molecular Properties Database for Enhanced Chemical Ionization Mass Spectrometry in Trace Gas Analysis
These computed molecular parameters, including dipole moment, polarizability, proton affinity, and ionization energy of volatile organic compounds (VOCs), are crucial for the identification and quantification of VOCs in chemical ionization mass spectrometry. These parameters are determined using Density Functional Theory (DFT) methods implemented in software such as Gaussian and Quantum ESPRESSO. The electric dipole moment…