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NMRShiftDB -- compound identification and structure elucidation support through a free community-built web database.

Christoph Steinbeck1, Stefan Kuhn

  • 1Max-Planck-Institute of Chemical Ecology, Hans-Knöll-Str. 8, D-07745 Jena, Germany. c.steinbeck@uni-koeln.de

Phytochemistry
|October 7, 2004
PubMed
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NMRShiftDB is a new, free, community-built web database for organic structures and NMR data. It supports computer-assisted structure elucidation and offers open access and peer-reviewed data submission for chemists.

Area of Science:

  • Computational Chemistry
  • Organic Chemistry
  • Data Science

Background:

  • Computer-assisted structure elucidation is crucial for identifying organic compounds.
  • Existing NMR data resources are often proprietary or lack comprehensive community input.
  • A centralized, accessible repository for NMR spectra and structural data is needed.

Purpose of the Study:

  • To introduce NMRShiftDB, a novel, free, community-built web database for organic structures and NMR data.
  • To facilitate computer-assisted structure elucidation through open access and peer-reviewed data submission.
  • To establish the first free repository of assigned 1H and 13C NMR spectra for the natural products community.

Main Methods:

  • Development of a web database (NMRShiftDB) utilizing free and open-source software.

Related Experiment Videos

  • Implementation of open access policies for database content and submission.
  • Inclusion of functionalities for substructure and subspectra searches, and 13C chemical shift prediction.

    • Main Results:

    • NMRShiftDB provides open access to approximately 10,000 organic structures and assigned NMR spectra.
    • The database supports peer-reviewed data submission, fostering community contribution.
    • Functionalities include advanced search capabilities and predictive tools for NMR data.

    Conclusions:

    • NMRShiftDB serves as a valuable, freely accessible resource for organic chemists and the natural products community.
    • The open-source nature allows for replication and the creation of a distributed network of mirrors.
    • The database significantly aids in compound identification and computer-assisted structure elucidation.