Publications by authors named "Michelle Rajkovic"
Dynamics of the Aspiration of Charged Droplets into a LC-ESI-MS System.
J Am Soc Mass Spectrom
October 2024
Electrospray ionization (ESI) enables coupling between liquid chromatography (LC) and mass spectrometry (MS). Since it is a gentle ionization method, it is frequently used for the analysis of large biomolecules. In recent years, several experimental setups have demonstrated that the use of ESI results in the formation of charged droplets that are aspirated into the vacuum systems of mass spectrometers.
View Article and Find Full Text PDFThe 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.
View Article and Find Full Text PDFArticle Synopsis
- Ion mobility spectrometry (IMS) and ion mobility mass spectrometry (IMS-MS) are crucial techniques for analyzing gas-phase analytes, requiring accurate models of ion-neutral collisions for effective simulations.
- Established models like hard-sphere collision and statistical diffusion simulations are limited and lack predictive power due to simplified assumptions.
- The study introduces an enhanced simulation framework (IDSimF) that utilizes advanced collision modeling and molecular dynamics to improve ion mobility predictions under both equilibrium and nonequilibrium conditions, validated against experimental data.