TRD2. The successful investigation of a biological system by NMR spectroscopy is a complex multi- step process, often requiring both automated and manual data analysis tools. The proposed NMRbox platform will provide the NMR spectroscopist easy access to a number of possible software solutions that address each step in the process. The challenges then facing the spectroscopist include: (1) the lack of software interoperability, (2) the ability to reproduce workflows and data flows, (3) the integration of experimental and derived data with information from public databases to generate new knowledge, and (4) the aggregation of experimental and metadata to form a deposition to a public database. The goal is to utilize knowledge of the NMRbox software ecosystem and infrastructure to develop user workflow analysis, data management, and public database query systems that address these challenges and support advanced data analysis tools. The CONNJUR/BMRB team has made strides toward improving software interoperability and workflow reproducibility through efficient file translation, the wrapping of third-party software at a functional level, and the capture of manual NMR spectral annotation. Driven and prioritized by the collaborating research teams and other users of the NMRbox platform, these technologies will be improved and extended to support additional software tools. Applications will be designed to analyze user activity to optimize data processing and exploration workflows. The encapsulation of metadata and quantitative information from an ongoing study of a biological system in the proposed CONNJUR data management system will provide the substrate to support both advanced automated and manual technologies for user access to BMRB (Biological Magnetic Resonance Data Bank) data and services. Ultimately, a tool will be developed to facilitate deposition of the stored data into the appropriate public database.
| 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 |
| Dashti, Hesam; Westler, William M; Tonelli, Marco et al. (2017) Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening. Anal Chem 89:12201-12208 |
| Puthenveetil, Robbins; Nguyen, Khiem; Vinogradova, Olga (2017) Nanodiscs and Solution NMR: preparation, application and challenges. Nanotechnol Rev 6:111-126 |
| Kaplan, Anne R; Brady, Megan R; Maciejewski, Mark W et al. (2017) Nuclear Magnetic Resonance Structures of GCN4p Are Largely Conserved When Ion Pairs Are Disrupted at Acidic pH but Show a Relaxation of the Coiled Coil Superhelix. Biochemistry 56:1604-1619 |
| Zambrello, Matthew A; Maciejewski, Mark W; Schuyler, Adam D et al. (2017) Robust and transferable quantification of NMR spectral quality using IROC analysis. J Magn Reson 285:37-46 |
| Hoch, Jeffrey C (2017) Beyond Fourier. J Magn Reson 283:117-123 |
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