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 Read more…

Chemical ionization mass spectrometry Chemical ionization mass spectrometry (CI-MS) is a technique used to analyze chemical compounds by ionizing them in the gas phase using chemical reactions rather than electron impact ionization, which is commonly used in electron ionization mass Read more…

Chemical and Physical Parameters of the analyte The molecular properties of a neutral molecule are important in proton transfer reaction mass spectrometry (PTR-MS) because they affect the probability of the molecule undergoing proton transfer. Gas-phase molecular properties, such as proton Read more…