How to Use Quantum Chemistry for Analyzing Mass Spectrometry Data

The gas-phase environment of a mass spectrometer is the ideal system to benchmark advanced computational methods, as the properties of ionic species derived from mass spectrometry experiments are identical to the target of (quantum) computational predictions. This is particularly applicable for gas-phase ion spectroscopy techniques, where lasers are interfaced with mass spectrometers to gain further information about isolated ions. Complementing experimental results with computational findings allows one to increase the value of the results and to better interpret the data. The calculation of isolated particles in the gas phase is straightforward and requires fewer approximations than more complex systems. This review serves to give a brief overview of where quantum chemistry and mass spectrometry mutually benefit each other. The main topics covered in this review include fragmentation methods, ion-molecule reactions, ion mobility-mass spectrometry, and ion spectroscopy methods.