Seminar - Chemistry Department
Synergistic Tandem Mass Spectrometry and Computational Chemistry Approaches for Elucidating Structure, Energetics and Reactivity
Mary Rodgers, Wayne State University
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.