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Computational Methods for Modeling Electrospray Microdroplet Chemistry for Improved Quantitative Mass Spectrometry

Year: 2024

Type: report

Abstract: This project aimed at enhancing the quantitative analysis capabilities of electrospray ionization mass spectrometry (ESI-MS) by developing advanced computational methods. The primary focus was to integrate continuum and molecular dynamics simulations to study the behavior of microdroplets in the ESI process, from formation to evaporation. Through this research, we sought to bridge significant length and time scales to provide a comprehensive understanding of how analyte concentrations evolve from bulk solutions into gas-phase ions. This understanding is crucial for addressing challenges such as ionization efficiency, solvent effects, and ion suppression, which currently limit the accuracy of quantitative ESI-MS.

DOI: 10.2172/2502095

Authors: Samantha Johnson, Venkata Garimella, Marcel Baer, Adam Hollerbach

Institutions: Colorado School of Mines, Battelle, Pacific Northwest National Laboratory

Language: English

Topic: Mass Spectrometry Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Funders: U.S. Department of Energy, Battelle, Laboratory Directed Research and Development, Pacific Northwest National Laboratory

Awards: G125460123, G138090931, G1724155629, G1899721271, G2270264153, G2506945562, G2510423872, G2988778103, G391136020, G5321382714, G5726405315

OpenAlex ID: W4406569636

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