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Open-Access NMR Data Repository

The NIH is seeking comments on the potential development of an open-access NMR data repository

The National Center for Complementary and Integrative Health (NCCIH) hosted a roundtable discussion on the development of an open access repository for NMR data generated in the natural products community. It has been noted that there are several such repositories for mass spectrometry data that allow researchers to deposit and share spectra. Now the goal is to create something similar for NMR data. The repository would facilitate the deposit, sharing and comparison of one and two dimension NMR data from natural products. In this context, natural products are defined as specialized metabolites and other small molecules from a variety of natural sources such as plants, fungi, bacteria, and marine organisms.

The NCCIH and NIH are seeking input from the broader research community on the value of this potential resource, as well as criteria that would make it most useful.

NCCIH seeks comments on the following topics:

  • The impact the repository could have on the natural products research community
  • Appropriate purity standards for spectra of single chemical entities
  • Value of spectra from complex mixtures
  • Value of NMR spectra for nuclei other than 1H and 13C
  • Appropriate nomenclature standards (e.g., spectra, structures)
  • Other key data standards
  • Minimum metadata requirements for NMR spectra
  • Importance of harmonizing standards with publication requirements
  • Other types of associated analytical data that might be included (e.g., LC, UV, MS)
  • Necessary analysis tools for the most value
  • Minimum size in terms of number and diversity of spectra for maximum usefulness
  • Desired key features and functionality from different perspectives including: users, data contributors, and/or research community

Comments on the topic areas should be submitted online at https://nccih.nih.gov/rfi-open-access-nmr-response by December 20, 2017. Respondents are free to address any or all of the items listed above and are not compelled to address all items. Please note that the text box for each topic has a maximum limit of 250 words.