Open access NMR database with integrated LIMS, electronic structure elucidation tools
nmrshiftdb2 is a NMR web database for organic structures and their NMR spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users.
The recently added lab information management system (LIMS) features (i) easy administration of orders and the retrieved data, (ii) concise overview over lab workload and (iii) work accomplished. In addition to managing their orders, users can assign their spectra and therefore benefit from all nmrshiftdb2 functions. The nmrshiftdb2 software is open source, the data is published under an open content license. More details are described in our flyer.
- Magn. Reson. Chem. 2015, 53, 582-589, doi: 10.1002/mrc.4263.
More recently, we are also involved in electronic assignment and new, digital workflows for NMR data from lab to publication. We are participating in the NMReDATA project and the IDNMR initiative of the magnetic resonance division within the German Chemical Society (GDCh):
- Magn. Reson. Chem. 2018, 56, 513-519, doi: 10.1002/mrc.4675.