Ion collision cross section analyses in quadrupole ion traps using the filter diagonalization method: a theoretical study

Abstract

Previously, we have demonstrated the feasibility of measuring ion collision cross sections (CCSs) within a quadrupole ion trap by performing time–frequency analyses of simulated ion trajectories. In this study, an improved time–frequency analysis method, the filter diagonalization method (FDM), was applied for data analyses. Using the FDM, high resolution could be achieved in both time- and frequency-domains when calculating ion time–frequency curves. Owing to this high-resolution nature, ion-neutral collision induced ion motion frequency shifts were observed, which further cause the intermodulation of ion trajectories and thus accelerate image current attenuation. Therefore, ion trap operation parameters, such as the ion number, high-order field percentage and buffer gas pressure, were optimized for ion CCS measurements. Under optimized conditions, simulation results show that a resolving power from 30 to more than 200 could be achieved for ion CCS measurements.