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Background

The evaluation and documen­tation of NMR data is mostly stuck in the pre-digital era despite NMR being a pow­erful and versatile analytical technique for mo­lecular systems.

 

  •  NMR data is still usually published based on IUPAC recommendations from 1972, often without assignments
  • Valuable infor­mation such as J couplings and/or 2D correlations are grossly discarded
  • Wrong assignments or incorrect structures in natural product and synthetic chemistry go unno­ticed due to the lack of appropriate evalu­ation
  • No established electronic research data submission and evaluation for small molecules NMR data (in contrast to areas like X-ray crystallography or biomolecular NMR)
  • Before now, the only available tool for the evaluation of small molecules NMR assignments was CSEARCH robot referee, which is limited to 13C and does not offer a pub­lic research data repository.

Main Goal of IDNMR

The IDNMR project aims to address these issues in an integrated strategy by fostering the development of new features and workflows for this purpose, based on the existing open NMR database - NMRShiftDB. These include:

  • The development of QuickCheck, a tool for the assessment of 1H and 13C shift assignments, with a complete quality report made immediately available to the user upon submission of the assignment. More information
  • Direct submission assignments to a local or to the public database. Therefore, checked assignments and thus valuable primary experi­mental data can be made accessible and search­able to the public after publication instead of being submerged in vast article supplements. More information
  • Promote the integration of QuickCheck into existing laboratory workflows. More information