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TRD 2: BMRB Integration

TRD 2: BMRB Integration. Presentations : Metabolomics Valérie Copie ́ (DBP 6 Investigator) CONNJUR Michael Gryk (TRD 2 Co-Leader) BMRB Eldon Ulrich ( TRD 2 Co-Leader). TRD 2 Introduction. data archival and retrieval. software integration. TRD 3. data interchange.

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TRD 2: BMRB Integration

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  1. TRD 2: BMRB Integration Presentations: MetabolomicsValérieCopié (DBP 6 Investigator) CONNJUR Michael Gryk (TRD 2 Co-Leader) BMRB Eldon Ulrich (TRD 2 Co-Leader)

  2. TRD 2 Introduction data archival and retrieval software integration TRD 3 data interchange

  3. TRD 2 Specific Aims 2.4 2.1 2.3 2.1 Extend CONNJUR data model to capture all relevant metadata to save the state of biomolecular NMR study. 2.2 M2M communication services between NMRbox and BMRB. 2.3 Enable CONNJUR as a deposition engine to BMRB. 2.4 Enhanced querying & data mining of BMRB from within NMRbox. 2.2

  4. L10 + A5 + < 5Ǻ NMR Computational Pipeline 1 2 3 4 Spectrometer Acquisition Spectral Reconstruction Spectral Analysis Biophysical Characterization

  5. TRD 2 Updates from CONNJUR 2.1- New annotation scheme to foster reproducibility. 2.3 - CONNJUR Workflow Builder supports export of workflows in NMR-STAR format.

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  8. Impacts (CONNJUR) 2.1 Additional metadata is critical to foster reproducibility. It serves dual purpose of allowing us to populate new instances of NMRbox. 2.3 Eases the burden on the NMR community for submitting data to the BMRB. As CONNJUR is capable of tracking larger amounts of intricate data than the spectroscopist is likely to be willing to provide – the BMRB depositions will be fuller.

  9. Acknowledgments (CONNJUR) Matthew Fenwick Jeffrey C. Hoch Mark W. Maciejewski Mehdi Mobli R.J. Nowling Colbert Sesanker Jay Vyas • Gerard Weatherby Heidi J.C. Ellis Rensselaer at Hartford: Timothy O. Martyn NIDDK/Agilent: Frank Delaglio Rowland Institute: Alan Stern

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