Our group combines and integrates mass spectrometry with IR spectroscopy, enabling us to obtain infrared spectral fingerprints for mass-selected ions inside the mass spectrometer. We apply infrared ion spectroscopy in various analytical challenges of identifying molecular structures of low-abundance compounds within complex mixtures, e.g. in biomarker discovery. In more fundamental studies, we investigate molecular spectra and structures of ionized molecules, e.g. to pin down the molecular structure of MS/MS product ions or for applications in astrochemistry.
Molecular Structure and Dynamics
The Molecular Structure and Dynamics group, focusses its research mainly on Analytical Ion Spectroscopy, Ion Chemistry and Astrochemistry.
Combining the individual analytical strengths of mass spectrometry and infrared spectroscopy, infrared ion spectroscopy is a powerful tool for small-molecule identification in a wide range of analytical applications. Mass spectrometry is a cornerstone analytical technique with outstanding sensitivity, selectivity and versatility. The foremost shortcoming of the technique, however, is its limited ability to directly probe molecular structure, especially when contrasted against spectroscopic techniques. In infrared ion spectroscopy (IRIS), infrared vibrational spectra are recorded for mass-isolated ions inside the mass spectrometer. They provide a signature that can be matched to reference spectra, either measured from standards or predicted using quantum-chemical calculations.
The development of infrared ion spectroscopy has revolutionized ion chemistry, in the sense that a reliable and accurate characterization of ion structures is now possible, even without analytical standards. IRIS enables us to structurally characterize the chelation motifs of metal-ligand complexes, biomolecular conformation as well as product ion structures generated in MS/MS reactions. For instance, we have characterized various collision-induced dissociation products of protonated peptides in attempts to better understand the fragmentation reactions underlying MS-based protein sequencing. These methods can also be applied to other MS/MS reactions, such as H/D exchange, Elctron Transfer Dissociation (ETD) and one-electron reduction of multiply charged species (ETnoD).
Interstellar gas clouds harbor a wealth of complex organic molecules that are mainly formed in barrierless ion-molecule reactions in the cold regions of space, increasing the level of chemical complexity. Laboratory experiments provide spectroscopic fingerprint data on these species that are crucial for their detection in space a. Our group focusses on recording IR spectra of large ionized carbonaceous molecules that are hypothesized to occur in inter- and circumstellar clouds, especially polyaromatic molecules and fullerenes.
Prof. dr. Jos Oomens
dr. Giel Berden
dr. Jonathan Martens
Kas Houthuijs, MSc - Jelle Schuurman, MSc
Matthias Vink, MSc - Lara van Tetering,MSc
Laura Finazzi, MSc - Teun van Wieringen, MSc
Prof. Jos Oomens in the RN7 TV series tells about the research methods used in the Molecular Structure and Dynamics research group. (in Dutch)