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Theoretical Mass Spectrometry

Tracing Ions with Classical Trajectories

This book discusses fragmentation mechanisms of molecules under mass spectrometry conditions and the resulting peaks observed in ESI-MS/MS experiments. The underlying principles are used to understand everything from small molecules to biological poly-peptides collision induced dissociation. In a theoretical approach, gas phase reactivity of molecular ions is coupled with chemical dynamics simulations.
Covering reaction dynamics of unimolecular dissociation and bimolecular ionization. With practical examples from chemistry and biology.

Author Information

Kihyung Song, KNUE, Chungbuk, Korea. Riccardo Spezia, CNRS, Paris, France.
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Audience: Theoretical Chemists and Analytical Chemists, Spectroscopists, Physicists, Biologists, and Medical Researchers.