TRD 3. Nuclear magnetic resonance spectroscopy (NMR) is a powerful analytical instrument with numerous applications in biomedicine. Some examples of high-impact investigation are studies using metabolite profiles as markers of health status, evaluation of small molecules for biological activity as a drug, and discovery of new metabolic compounds. NMR offers detailed information, but the interpretation of data involves a multistep process that often involves using data from other analytical instruments. The use of a range of sophisticated mathematical and computational methods is required, and this is often a major bottleneck.
The aim of this TRD is to deliver enhanced functionality for robust and reliable statistical framework, based on Bayesian principles. This project will advance the state of NMR data analytics and simplifies the future development of advanced NMR applications. Central components of this TRD include a Bayesian inference engine, tools for validation of experimental models and results, a set of programming interfaces, and a library of templates for facilitating the identification of metabolite and small molecule signatures in biological mixtures. The implementation of this TRD will benefit from key advantages offered by the NMRbox platform. By facilitating the deployment, utilization, interoperation, and persistence of this advanced technology, the proposed TRD will advance the application of NMR for a wide range of challenging applications in biomedicine and helps ensure the reproducibility bio-NMR studies.

National Institute of Health (NIH)
National Institute of General Medical Sciences (NIGMS)
Biotechnology Resource Grants (P41)
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Special Emphasis Panel (ZRG1)
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University of Connecticut
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Dashti, Hesam; Wedell, Jonathan R; Westler, William M et al. (2018) Applications of Parametrized NMR Spin Systems of Small Molecules. Anal Chem 90:10646-10649
Pupier, Marion; Nuzillard, Jean-Marc; Wist, Julien et al. (2018) NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magn Reson Chem 56:703-715
Gryk, Michael R; Ludäscher, Bertram (2018) Semantic Mediation to Improve Reproducibility for Biomolecular NMR Analysis. Transform Digit Worlds (2018) 10766:620-625
Maciejewski, Mark W; Schuyler, Adam D; Hoch, Jeffrey C (2018) Practical Nonuniform Sampling and Non-Fourier Spectral Reconstruction for Multidimensional NMR. Methods Mol Biol 1688:341-352
Zambrello, Matthew A; Schuyler, Adam D; Maciejewski, Mark W et al. (2018) Nonuniform sampling in multidimensional NMR for improving spectral sensitivity. Methods 138-139:62-68
Markley, John L; Brüschweiler, Rafael; Edison, Arthur S et al. (2017) The future of NMR-based metabolomics. Curr Opin Biotechnol 43:34-40
Maciejewski, Mark W; Schuyler, Adam D; Gryk, Michael R et al. (2017) NMRbox: A Resource for Biomolecular NMR Computation. Biophys J 112:1529-1534
Delaglio, Frank; Walker, Gregory S; Farley, Kathleen A et al. (2017) Non-Uniform Sampling for All: More NMR Spectral Quality, Less Measurement Time. Am Pharm Rev 20:
Dashti, Hesam; Westler, William M; Markley, John L et al. (2017) Unique identifiers for small molecules enable rigorous labeling of their atoms. Sci Data 4:170073
Nguyen, Khiem; Puthenveetil, Robbins; Vinogradova, Olga (2017) Investigation of the adaptor protein PLIC-2 in multiple pathways. Biochem Biophys Rep 9:341-348

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