Some aspects of space-charge effect calculation in high-resolution mass spectrometry

Grinfeld, Dmitry; Kopaev, I A; Skoblin, M. G.; Monastyrskiy, Mikhail; Makarov, Alexander; Alimpiev, S. S.

doi:10.1016/j.jchromb.2016.09.031

Cited by 4 publications

(3 citation statements)

References 21 publications

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“…ion mobility predictions . Additionally, space charge effects are often relevant and thus have to be taken into account, especially for simulations in ion traps. − SIMION offers the calculation of space charge effects but does this with an all-to-all algorithm, which has a runtime scaling of scriptO ( n 2 ) ( n being the number of particles) . As such, space charge simulations with large amounts of particles become infeasible fast.…”

Section: Introductionmentioning

confidence: 99%

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

Rajkovic,

Benter,

Hammelrath

et al. 2024

J. Am. Soc. Mass Spectrom.

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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.

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Section: Introductionmentioning

confidence: 99%

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

Rajkovic,

Benter,

Hammelrath

et al. 2024

J. Am. Soc. Mass Spectrom.

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“…Numerical simulation is an efficient way to understand the space charge effect. − Two mainstream algorithms are widely employed. The first one calculates ion–ion interactions among the ions, which yields where is the sum of the Coulombic forces of the i th ion with all the other ions.…”

Section: Introductionmentioning

confidence: 99%

Statistical Algorithm Enables Rapid Computation of Space Charge Effect and Spectral Correction in a Miniature Ion Trap Mass Spectrometer

Zhou

Ouyang

2020

J. Am. Soc. Mass Spectrom.

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Computation of the space charge effect within an ion trap may cost a few days to even years in clusters. Here, we report a statistical algorithm that can compute the space charge effect within a few minutes via a personal computer, without scarifying the accuracy. The key technology developed here was an effective electric field extracted from the statistics of N ions to replace the time-consuming computation of ion–ion Coulombic interactions, therefore reducing the computational burden from ∼N 2 to ∼N; then, the burden was further reduced by shrinking the sampling size to N sim = 500. For a linear ion trap (LIT) with an ion capacity N = 1 × 10 5∼1 × 106, this indicated an improved efficiency of N 2/N sim , i.e., 20 million∼2 billion-fold. Using the algorithm, space charge effects under different trapping conditions were explored, and the acquired knowledge enabled the spectral correction of the mass shift and peak broadening due to the effect in a miniature dual-LIT mass spectrometer.

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“…Other groups of researches have been able to obtain solutions using charge in cell 4 and variation approaches. 5 The former is based on fundamental principles but required huge computational resources, while in the latter approach the necessary computing power is reduced at the cost of decreased accuracy in accounting for the buffer gas. We have developed a self-consistent iterative approach capable to describe ion motion in simulated 3D gas flow profiles undergoing Coulomb repulsion and real time-dependent electrical fields.…”

Section: Introductionmentioning

confidence: 99%

Numerical simulation of ion transport in an atmosphere-to-vacuum interface taking into account gas dynamics and space charge

Skoblin

Chudinov

Сулименков

et al. 2017

Eur J Mass Spectrom (Chichester)

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A two-step approach was developed for the study of ion transport in an atmospheric pressure interface. In the first step, the flow in the interface was numerically simulated using the standard gas dynamic package ANSYS CFX 15.0. In the second step, the calculated fields of pressure, temperature, and velocity were imported into a custom-built software application for simulation of ion motion under the influence of both gas dynamic and electrostatic forces. To account for space charge effects in axially symmetric interfaces an analytical expression was used for the Coulomb force. For all other types of interfaces, an iterative approach for the Coulomb force computation was developed. The simulations show that the influence of the space charge is the main contributor to the loss of ion current in the heated capillary. In addition, the maximum ion current which can be transmitted through the heated capillary (0.58 mm inner diameter and 58.5 mm length) is limited to ∼6 nA for ions with m/z = 508 Da and with reduced ion mobility 1.05 cmVs. This limit remains practically constant and independent of the ion current at the entrance of the capillary. For a particular ion type, this limit depends on its m/z ratio and ion mobility.

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Some aspects of space-charge effect calculation in high-resolution mass spectrometry

Cited by 4 publications

References 21 publications

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

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

Statistical Algorithm Enables Rapid Computation of Space Charge Effect and Spectral Correction in a Miniature Ion Trap Mass Spectrometer

Numerical simulation of ion transport in an atmosphere-to-vacuum interface taking into account gas dynamics and space charge

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