September 15, 2009 (Vol. 29, No. 16)
Strong Points: Various tools available, how-to instructions
Weak Points: Applet may take some time to load
The author of this site clearly has methodological allegiances, as he plainly states, “NMR spectroscopy is certainly the analytical methodology that provides the most information about a molecule.” (I know some researchers who would disagree with that assertion.) In any event, no matter whether NMR is the top dog among analytical methods, nmrdb.org deserves mention as a very useful database. Aiming to provide user-friendly, accessible software for spectral analysis and a database that permits complex queries, nmrdb.org utilizes java applets to display and analyze NMR spectra. In addition to the NMR Assigner, which allows one to upload and assign a spectrum online, the NMR Resurrector and Predictor are also available on this site. The Resurrector (which could pass as a great superhero name, if this whole NMR-analysis gig doesn’t work out) recreates a spectrum based on spectral descriptions, whereas the Predictor predicts a spectrum based on the chemical structure of a molecule.