NMR Prediction software can be a useful tool in spectral assignment and unknown identification. Until recently, the only available software consisted of rather expensive desktop-based packages. But a new Web service called nmrdb.org looks ready to change that.
NMR Resurector is a remarkable tool that re-creates a proton NMR plot from tabulated peak frequencies. Output is available in PDF, and PNG image format.
NMR Assigner enables the interactive correlation of the atoms of a molecule with the peaks in a spectrum. Output is available in ACS format ready for inclusion in manuscripts, or as a text table.
NMR Predictor generates a complete proton NMR spectrum from an arbitrary chemical structure provided as a molfile or drawn with a structure editor. An interactive display (similar in concept to one discussed here recently) highlights both the atom giving rise to a signal and the signal itself in response to hovering with the mouse. Output is available in both PDF and PNG image format.
With each of nmrdb's services, a precompiled set of data can be used as a way to become familiar with what the service can do.
nmrdb.org a Web Service
Although useful as a standalone tool, NMR Resurector could be even more powerful when used as a Web service in combination with other Web applications. As a hint of the kinds of things that might be possible, nmrdb is capable of creating a predicted spectrum through a special URL into which a SMILES string is embedded. For example, click on the structure of cholesterol below (or use this link):
ChemSpider has added this capability to its compound summary pages under the link "NMR".
nmrdb.org is a very well thought-out service that could be of immediate benefit to chemists and developers alike. It also demonstrates that creating databases is but one way to chemically enable the Web.