IDSimF: An Open-Source Framework for the Simulation of Molecular Ion Dynamics in Mass Spectrometry and Ion Mobility Spectrometry

Abstract

The development of mass spectrometric and ion mobility devices heavily depends on a comprehensive understanding of the behavior of ions within such systems. Therefore, numerical modeling of ion paths helps to optimize and verify existing devices, and contributes to the development of innovative ion optical systems and multipole geometries. This Article introduces IDSimF (Ion Dynamics Simulation Framework), an open-source simulation tool tailored to the nonrelativistic dynamics of molecular ions in mass and ion mobility spectrometry applications. Addressing limitations in existing software packages, as for example SIMION, OpenFOAM, and COMSOL, IDSimF offers a specialized platform for simulating ion trajectories in electric fields. IDSimF efficiently accounts for space charge effects and considers various ion-neutral collision models while handling chemical kinetics. The framework is highly modular with reduced user input configuration complexity and aims to support simulation efforts in development and optimization of in mass spectrometers.