SimELIT: A Novel GUI-Based Comprehensive Ion Trajectory Simulation Software for Mass Spectrometry,ACS Environmental Au

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SimELIT: A Novel GUI-Based Comprehensive Ion Trajectory Simulation Software for Mass Spectrometry
ACS Environmental Au ( IF 6.7 ) Pub Date : 2022-07-19 , DOI: 10.1021/jasms.1c00301
Cameron Giberson ₁ , Rajesh K. Singh ₂ , Jaehun Chun ₃ , Adam P. Huntley ₁ , Jason Zhong ₂ , Yehia M. Ibrahim ₁ , Gregory K. Schenter ₃ , Joon-Yong Lee ₁ , Sandilya VB Garimella ₁

Affiliation

Ion trajectory simulation in mass spectrometry systems from injection to detection is technically challenging but very important for better understanding the ion dynamics in instrument development. Here, we present SimELIT (Simulator of Eulerian and Lagrangian Ion Trajectories), a novel ion trajectory simulation platform. SimELIT is built upon a suite of multiphysics solvers compiled into OpenFOAM (an open-source numerical solver library particularly used for computational mechanics), with a simple web-based graphical user interface (GUI) allowing users to define the details of OpenFOAM cases and run simulations. SimELIT is a modular program and can provide extensions of physics (e.g., gas flows, electrodynamic fields) and thus enable ion trajectory simulations from the ion source to detector. The current version (SimELIT) provides two numerical solvers for ion trajectory simulations─(1) a Lagrangian particle tracker in vacuum and (2) a Eulerian ion density solver in background gas in the presence of electric fields. Here, we describe the architecture of SimELIT, including its use of Docker and the React Framework, and demonstrate the computation of ion trajectories of multiple m/z values in a static/linear voltage drop in vacuum (across a 1 m long flight tube). Further, the drift motion of ions under 1 Torr pressure conditions in a static background (N₂) gas through a 20 V/cm static electric field is shown. The results produced from SimELIT were compared with SIMION and theoretical estimates. In addition, we report the computation of ion trajectories in electrodynamic fields within a planar FAIMS device operating at atmospheric pressure.

中文翻译：

SimELIT：一种基于 GUI 的新型质谱综合离子轨迹模拟软件

质谱系统中从进样到检测的离子轨迹模拟在技术上具有挑战性，但对于更好地了解仪器开发中的离子动力学非常重要。在这里，我们介绍 SimELIT ( Simulator of Eulerian and L agrangian I on Trajectories)，一种新颖的离子轨迹模拟平台。SimELIT 建立在一套编译到 OpenFOAM（专门用于计算力学的开源数值求解器库）中的多物理场求解器之上，具有简单的基于 Web 的图形用户界面 (GUI)，允许用户定义 OpenFOAM 案例的详细信息并运行模拟。SimELIT 是一个模块化程序，可以提供物理扩展（例如，气流、电动场），从而实现从离子源到检测器的离子轨迹模拟。当前版本 (SimELIT) 为离子轨迹模拟提供了两个数值求解器─(1) 真空中的拉格朗日粒子跟踪器和 (2) 存在电场的背景气体中的欧拉离子密度求解器。在这里，我们描述了 SimELIT 的架构，真空中静态/线性电压降中的m / z值（穿过 1 m 长的飞行管）。此外，显示了离子在 1 Torr 压力条件下在静态背景 (N ₂ ) 气体中通过 20 V/cm 静电场的漂移运动。SimELIT 产生的结果与 SIMION 和理论估计值进行了比较。此外，我们报告了在大气压下运行的平面 FAIMS 设备内电动场中离子轨迹的计算。

更新日期：2022-07-19

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