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. Currently, the only available tools for the control of small molecules NMR assignments were CSEARCH robot referee (limited to 13C and without public research data repository) and the QuickCheck tool of nmrshiftdb - both exclusively based on chemical shift prediction.
- No established electronic research data submission and evaluation for small molecules NMR data (in contrast to areas like X-ray crystallography or biomolecular NMR).
Main Goals 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