Seminar - Chemistry Department

Synergistic Tandem Mass Spectrometry and Computational Chemistry Approaches for Elucidating Structure, Energetics and Reactivity

Mary Rodgers, Wayne State University

Thursday, March 26, 2020: 11:30am
Lederle Graduate Research Tower 1634

Mass spectrometry has come to play an increasingly important role in modern research and society as a result of continuous developments in the ionization sources and techniques, activation approaches, mass analyzers, vacuum systems, electronics, and data acquisition and analysis software available that now enable a very diverse set of experiments to be performed.  The information that can be extracted may be as simple as a mass determination or a product yield. However, careful design, control and execution of tandem mass spectrometry analyses can provide, oh so much more. In this presentation, I will discuss the use of a variety of tandem mass spectrometers (guided ion beam, quadrupole ion trap, and Fourier transform ion cyclotron resonance) and mass spectrometry techniques (energy-resolved collision-induced dissociation (ER-CID) performed under single and multiple collision conditions as well as wavelength-resolved infrared multiple photon dissociation (IRMPD) action spectroscopy) and synergistic electronic structure calculations to probe structure, energetics and reactivity. A variety of applications to noncovalent interactions and biomolecule structure and stability will be discussed.