Cyberinfrastructure for NMR Data Acquisition and Analysis
College: Liberal Arts and Sciences
Award year: 2005-2006
This project aims, in collaboration with NCSA, to develop cyberinfrastructure for high-throughput nuclear magnetic resonance (NMR) spectroscopy data acquisition and analysis. NMR is the principal spectroscopic method employed to interrogate the atomic-resolution structures of chemical compounds, including both small molecules of relevance to synthetic chemistry as well as large proteins of interest to structural biologists. In particular, solid-state magic-angle spinning NMR methods-in which the Rienstra group is an international leader-produce unique insight into the structure of membrane proteins, which are aggressively pursued targets for discovery by academics as well as major pharmaceutical companies due to their importance for drug design. Most membrane proteins are not amenable to other methods of structural analysis, such as X-ray crystallography or solution-phase NMR.
In the last several years, the PI has made major improvements in solid-state NMR (SSNMR) data collection protocols, including instrumentation, acquisition software and NMR pulse sequence design. These advances have in part been achieved through a collaborative research agreement with Varian, Inc., the world's leading NMR instrument company. The increased rate of data acquisition enabled by this project has created multiple gigabytes of data in the PI's laboratory, which have not yet been fully analyzed due to bottlenecks in the existing data flow infrastructure. In order to alleviate this short-term data backlog, as well as to facilitate improved methods for future analysis and data acquisition, the project described here will streamline data analysis with improved management, processing and sharing technologies. The project falls precisely within the defined goals of major cyberinfrastructure initiatives at the National Science Foundation, and will leverage the most powerful spectroscopic technique in chemistry.