Doctor of Philosophy, The Ohio State University, 2025, Chemistry
Nuclear Magnetic Resonance (NMR) spectroscopy is an analytical technique used to study a wide range of molecules ranging from proteins to small molecules. A crucial aspect of protein NMR studies is the investigation of conformational dynamics because of the insights one can get about the biological activity of proteins. The motions found in biological processes occur on various timescales that only NMR is able to study with atomic resolution. Unfortunately, studying proteins in this matter is time-consuming because the NMR experiments one needs to run are pseudo-3D experiments that take a day to a week to complete. One method to minimize the time needed to acquire multidimensional NMR experiments is called “NMR by Ordered Acquisition using 1H-detection” or NOAH. NOAH aims to concatenate two or more different pulse sequences in order to share one single recovery delay time. The recovery delay is the period that one needs to wait for the magnetization to return to equilibrium on a timescale of seconds, while the timescale for most pulses and delays is of the order of µs to ms. Thus, concatenating two or more sequences leads to substantial time gains provided that there is no loss in sensitivity and assuming that the spectra do not change in any significant way.
NMR is also used extensively in small molecule studies. For example, the field of metabolomics aims at identifying and quantifying metabolites in a complex biological system, such as serum, urine, cell extracts, or food. Several software programs exist to aid researchers to achieve this task. Previously, we have published web servers such as COLMAR (Complex Mixture Analysis by NMR) that attempt to automatically or semi-automatically identify metabolites by comparing their chemical shifts with database chemical shifts in 2D NMR experiments (COLMARm) and quantify them (COLMARq). Until now, however, we did not have a web server to do quantification of 1D spectra. Such a tool is useful as it can significantly spee (open full item for complete abstract)
Committee: Rafael Brüschweiler (Advisor); Christopher Jaroniec (Committee Member); Mark Foster (Committee Member)
Subjects: Analytical Chemistry; Bioinformatics; Chemistry