BMSxNmrMLは、BMRBメタボロミクスエントリーのBMRB/XMLをnmrMLに変換するツールです。nmrMLは、NMRデータ(FID)を記述するオープンなフォーマットです。このBMSxNmrMLは、owl-indexerを利用してChEBI OWLから化合物の同定を行っています。

使用法については、READMEファイルをご参照ください。

Generated nmrML documents

nmrML documents of the BMRB metabolomics entries are available.

Alternatively, you can download whole nmrML archive via rsync protocol:

% rsync -av --delete rsync://bmrbpub.protein.osaka-u.ac.jp/bms-nmrml .

SCM site in software development

References

  1. nmrML - Home
  2. GitHub - nmrML
  3. 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, Anal. Chem., 90(1), 649-656 (2017).
  4. 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, J. Biomed. Semantics, 7, 1-4 (2016).
  5. Eldon L. Ulrich, Hideo Akutsu, Jurgen F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, Steve Mading, Dimitri Maziuk, Zachary Miller, Eiichi Nakatani, Christopher F. Schulte, David E. Tolmie, R. Kent Wenger, Hongyang Yao, John L. Markley, Nucleic Acids Research, 36, D402-D408 (2008).