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NMR spectroscopy is certainly the analytical methodology that provides the most information about a molecule. Prediction of NMR shifts as well automatic assignment of spectra requires the knowledge of a large set of analysed data. However, most of the time not all the information is extracted from a spectrum and the results often cannot be readily used. Hence, it is very rare in both academic and corporate environments to be able to query a database for all singulets at 3 ppm corresponding to protons next to a carbonyl.

There are mainly two reasons for this:

1. the lack of a database to store the appropriate information, allowing for complex queries involving structural and/or NMR properties.
2. the lack of user-friendly, easily accessible software for NMR spectral analysis.

This is a web-based approach implementing a new java applet that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals.

Moreover, we provide a way to recreate NMR spectra from published in-line experimental parts.

 

Reference: Banfi, Damiano; Patiny, Luc www.nmrdb.org: Resurrecting and Processing NMR Spectra On-line, Chimia 2008, 62, 280-281.

     Copyright: Luc Patiny - Ecole Polytechnique Fédérale de Lausanne - cheminformatics.epfl.ch