基于SIMION仿真的高场非对称波形离子迁移谱谱图峰辨识

高场非对称波形离子迁移谱仪FAIMS(High-Field Asymmetric Waveform Ion Mobility Spectrometry)由于工作在敞开大气压条件下,易受空气中杂质干扰,因而在实际样品分析过程中通常会检测到不止一个峰,这对要观察的目标样品离子的辨识造成一定困难,目前多采用FAIMS和质谱仪联用的方式予以辨识。为解决上述FAIMS和质谱仪联用结构复杂的问题,本研究通过分析丙酮样品在紫外灯电离源下产生的几种主要离子,对比SIMION仿真和实验FAIMS谱图中各离子峰对应补偿电压(Compensation Voltage)随射频(Radio Frequency)RF电压幅值的变化曲线,根据其平行关系初步推断出FAIMS谱图中对应的3种主要离子:丙酮单体离子[M+H]+、丙酮二聚体离子[2M+H]+和水合质子(H2O)nH+。并通过理论分析了仿真和实验补偿电压曲线近似平行的原因。理论分析和仿真结果相吻合,证明了该方法的正确性。

ased on SIMION simulation to identify peaks of high-field asymmetric waveform ion mobility spectrometry spectra

Due to work in an open atmospheric conditions, High-field asymmetric waveform ion mobility spectrometer (FAIMS) is susceptible to interference by impurities in the air, thus in the actual analysis more than one peak are usually detected, which creates certain difficulties for identification our main target sample ions observed, however, combing mass spectrometer with FAIMS is the most used method at present. To solve structure complex of combination, in this study, through analyzing several major ions of acetone sample which is ionized by UV lamp ionization source, contrast compensation voltage curve with the change of radio frequency voltage amplitude in SIMION simulation and each ion peak of experimental FAIMS spectra respectively, three major ions corresponding to FAIMS spectra preliminary deduces from according to their parallel relationship: acetone monomer ion [M+H]+, acetone dimer ion [2M+H]+ and hydrated protons (H2O)nH+. And measurement error of migration zone spacing and effect of radio frequency voltage amplitude, the reason for compensation voltage of simulation and experiment curves approximately parallel is theoretically analyzed. Simulation results and theoretical analysis are consistent, correctness and feasibility of the method is further proofed.