期刊
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
卷 402, 期 8, 页码 2511-2519出版社
SPRINGER HEIDELBERG
DOI: 10.1007/s00216-011-5194-x
关键词
MALDI ionisation; Recombination; Molecular dynamics
资金
- National Science Foundation [CMMI-0800786]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [0800786] Funding Source: National Science Foundation
Ion recombination in matrix-assisted laser desorption/ionization (MALDI) is as important as any ion formation process in determining the quantity of ions observed but has received comparatively little attention. Molecular dynamics simulations are used here to investigate some models for recombination, including a Langevin-type model, a soft threshold model and a tunneling model. The latter was found to be superior due to its foundations in a widespread physical phenomenon, and its lack of excessive sensitivity to parameter choice. Tunneling recombination in the Marcus inverted region may be a major reason why MALDI is a viable analytical method, by allowing ion formation to exceed ion loss on the time scale of the plume expansion. Ion velocities, photoacoustic transients and pump-probe measurements might be used to investigate the role of recombination in different MALDI matrices, and to select new matrices.
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