nmrML converter for BMRB metabolomics entries
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CHANGELOG
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README.md
USAGE
bmsx-nmrml.jar
clean_all.sh
update_nmrml.sh

README.md

BMSxNmrML

The BMSxNmrML converts BMRB/XML of BMRB metabolomics entries to nmrML. The nmrML is an open mark-up language for NMR data (FID). The BMSxNmrML utilizes owl-indexer, an OWL literal indexing tool, for identifying chemical compounds from ChEBI OWL.

Usage

Please refer to USAGE.

Reference

  • Masashi Yokochi, Naohiro Kobayashi, Eldon L. Ulrich, Akira R. Kinjo, Takeshi Iwata, Yannis E. Ioannidis, Miron Linvy, John L. Markley, Haruki Nakamura, Chojiro Kojima, Toshimichi Fujiwara,
    "Publication of nuclear magnetic resonance experimental data with semantic web technology and the application thereof to biomedical research of proteins", J. Biomed. Semantics, 7, 1-4 (2016)

  • Daniel Schober, Daniel Jacob, Michael Wilson, Joseph A. Cruz, Ana Marcu, Jason R. Grant, Annick Moing, Catherine Deborde, Luis F de Figueiredo, Kenneth Haug, Philippe Rocca-Serra, John M Easton, Timothy M.D. Ebbels, Jie Hao, Christian Ludwig, Ulrich L. Günther, Antonio Rosato, Matthias S. Klein, Ian Lewis, Claudio Luchinat, Andrew R Jones, Arturas Grauslys, Martin Larralde, Masashi Yokochi, Naohiro Kobayashi, Andrea Porzel, Julian Griffin, Mark R. Viant, David S Wishart, Christoph Steinbeck, Reza M Salek, and Steffen Neumann,
    "nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data", Anal. Chem., 90(1), 649-656 (2017)