State Key Laboratory of Precision Measurement Technology and Instruments, Department of Precision Instruments, Tsinghua University , Beijing 100084, China.
Anal Chem. 2016 Jul 19;88(14):7033-40. doi: 10.1021/acs.analchem.6b00461. Epub 2016 Jul 8.
Ion trajectory simulation is an important and useful tool in instrumentation development for mass spectrometry. Accurate simulation of the ion motion through the mass spectrometer with atmospheric pressure ionization source has been extremely challenging, due to the complexity in gas hydrodynamic flow field across a wide pressure range as well as the computational burden. In this study, we developed a method of generating the gas flow field for an entire mass spectrometer with an atmospheric pressure interface. In combination with the electric force, for the first time simulation of ion trajectories from an atmospheric pressure ion source to a mass analyzer in vacuum has been enabled. A stage-by-stage ion repopulation method has also been implemented for the simulation, which helped to avoid an intolerable computational burden for simulations at high pressure regions while it allowed statistically meaningful results obtained for the mass analyzer. It has been demonstrated to be suitable to identify a joint point for combining the high and low pressure fields solved individually. Experimental characterization has also been done to validate the new method for simulation. Good agreement was obtained between simulated and experimental results for ion transfer though an atmospheric pressure interface with a curtain gas.
离子轨迹模拟是质谱仪器开发中一个重要且有用的工具。由于在很宽的压力范围内气体动力学流场的复杂性以及计算负担，因此精确模拟大气压电离源下的离子运动极具挑战性。在这项研究中，我们开发了一种用于生成整个大气压接口质谱仪气体流场的方法。首次结合电场，实现了从大气压离子源到真空中质量分析器的离子轨迹模拟。还实现了分阶段离子再填充模拟方法，这有助于避免在高压区域进行模拟时不可承受的计算负担，同时允许对质量分析器获得具有统计学意义的结果。它被证明适合于识别单独求解的高低压场的连接点。还进行了实验特性描述来验证用于模拟的新方法。通过带有帘气的大气压接口进行离子传输的模拟和实验结果之间得到了很好的一致性。
