静电场轨道阱非完美谐振势场的分析与评估

Analysis and Evaluation of Imperfect Harmonic Potential in Orbitrap

  • 摘要: 静电场轨道阱(Orbitrap)因其独特的电场构型,能够稳定囚禁带电物质并精确分析质荷比,已成为备受青睐的高分辨质谱分析装置,在化学、生物学等领域发挥着重要作用。Orbitrap中的电场由纺锤形曲面电极构成,实际电极的结构缺陷会极大地影响其质量分辨能力。本研究提出一种分析静电场轨道阱质量分辨率的方法。在此基础上,通过有限元模拟仿真分别建立了标准型和强场型2种结构模型,并通过调整实际电极的轴向截断长度、外电极劈裂大小及离子入射孔大小等结构参数,研究其对分辨率的影响。结果表明,强场型轨道阱比标准型具有更好的分辨效果;有限轴向长度对分辨率造成的影响在达到一定长度后可忽略不计;随着外电极劈裂增大,分辨率显著下降;此外,离子入射孔的存在使轴向电场出现非对称效应,这一效应会降低质量分辨率,且轴向宽度大小对分辨率更敏感。本研究对静电场轨道阱质谱仪的技术发展与设备优化具有指导意义。

     

    Abstract: Orbitrap mass analyzer is renowned for its capability to confine charged particles stably and precisely determine their mass-to-charge ratios via a unique electrostatic field generated by spindle-shaped electrodes. However, practical imperfections such as electrode axial truncation, outer electrode splitting, and the incorporation of ion inlets can significantly degrade the instrument’s mass resolving power. This study proposed a method for analyzing the mass resolution of Orbitrap. By combining finite element-based electromagnetic field simulations with higher-order resonance term coefficient analysis, a systematic study was conducted on the mass resolution of Orbitrap under varying axial truncation lengths, outer electrode splitting sizes, and ion injection inlet dimensions. Finite element simulations were employed to construct two distinct models: the standard Orbitrap and the high-field type. This study focused on three primary parameters: the axial truncation length, the outer electrode splitting size, and the size of the ion injection inlet. The results indicated that the high-field Orbitrap consistently exhibits superior resolving power compared to the standard Orbitrap. This is due to the stronger electric field in the high-field model, which can effectively compensate for imperfect electric fields, resulting in smaller higher-order resonance terms and, consequently, higher mass resolution. The effect of a finite axial electrode length on resolution is negligible when the length is within a certain threshold, beyond which deviations may disrupt the electrostatic field. Additionally, as the degree of outer electrode splitting increases, the resolving power decreases significantly due to the resulting imperfect electric field, which distorts ion trajectories and degrades mass accuracy. Furthermore, the presence of an ion injection inlet introduces an asymmetry in the axial electric field, leading to additional resolution loss. This asymmetry disrupts the ideal field distribution necessary for stable ion motion, further highlighting the importance of precise electrode design in optimizing Orbitrap performance. This study is of great significance for both the theoretical research and practical optimization of Orbitrap mass spectrometers. Optimizing electrode dimensions and configurations, particularly by adopting a strong-field approach and minimizing external electrode splitting, can substantially improve instrument performance. Although the finite element models offer valuable insights into the influence of electrode variations, the study acknowledges certain limitations. The simulations are based on idealized operating conditions and do not fully capture real-world factors such as mechanical tolerances. In summary, this work provides a concise yet comprehensive analysis of how electrode structural parameters impact the resolving power of Orbitrap analyzers. The insights gained offer practical guidance for the future design and optimization of high-performance mass spectrometric instruments, contributing to advances in various scientific disciplines.

     

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