Numerical Analysis and Quantification of Transfer Efficiency Coupled with Capillary and Quadrupole Ion Guide in an API-MS System

Abstract

Ion trajectory simulation is a significant and useful tool for understanding ion transfer mechanisms within the first vacuum region of the atmospheric pressure ionization mass spectrometer (API-MS). However, the complex dynamic gas field and wide pressure range lead to inaccurate simulation and huge computational costs. In this work, a novel electrohydrodynamic simulation called the statistical diffusion–hard-sphere (SDHS) mixed collision model was developed for characterizing the ion trajectories. For the first time, the influence of the dynamic pressure on the ion trajectory is considered for simulation, which helps to avoid an intolerable computational cost. Comparing with the conventional Monte Carlo collision model, the SDHS method helps to improve the calculation accuracy of ion trajectories under the first vacuum region and reduce the computational cost for at least 12-folds. Simulation results showed that the maximum ion loss came from the gap of the electrodes. The distance of the capillary–quadrupole ion guide was also a non-negligible factor. The trend of quantitative experimental results matches the SDHS simulation results. The maximum ion transfer efficiencies of quantitative experiment and simulation were 55% and 52%, respectively. Moreover, three ions, caffeine, reserpine, and Ultramark 1621, were measured for evaluating the applicability of SDHS in real API-MS. The trend of experimental results showed good agreement with that of computation. And the results of caffeine further illustrated the reason that the small mass ion transfer efficiency decreased with increasing radio frequency voltage. SDHS method is expected to be useful in the design of ion guides for further improvement of the sensitivity of API-MS.