Journal
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
Volume 402, Issue 8, Pages 2511-2519Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s00216-011-5194-x
Keywords
MALDI ionisation; Recombination; Molecular dynamics
Funding
- National Science Foundation [CMMI-0800786]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [0800786] Funding Source: National Science Foundation
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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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