Requirements
For structure input, SPINUS - WEB currently uses a Java molecular editor (Marvin applets, ChemAxon). A Java-enabled web browser is hence required.

For the visualization of results, an HTML document is produced, which includes a Java applet, a 2D structure of the query structure in MDL Molfile format, a 3D molecular model in PDB format and a spectrum plot in JCAMP format. Visualization and interactive inspection of several of these objects require MDL Chime plugin. Chime plugin is freely available from Symyx web site for Windows (Firefox or Internet Explorer web browsers).

Chime plugin may not install automatically in Firefox or other modern Mozilla based browsers. It can be enabled with Firefox after installing for Internet Explorer (pre-installed in most Windows systems). Copy the file npchime.dll from IE plugins directory (i.e. "c:\Program Files\Internet Explorer\Plugins") to Firefox plugins directory ("c:\Program Files\Mozilla Firefox\plugins") and restart Firefox.

If you don't have Chime plugin installed, you can still visualize the list of hydrogen numbers (IDs) and the corresponding predicted chemical shifts on the 2D query structure with the Java applet. Here is how. Before submitting the structure, detach the applet (see the screenshot), go to the Edit menu, and choose H Atoms -> Add. This will add all the hydrogens to the structure. In the page with the results, double click on the 2D structure, add all hydrogens as before, then go to the View menu, choose Misc, and select Atom numbers. Detach Applet Screenshot

To print the spectrum you may need to transfer the screen image (PrtScn) to an image visualizer.

Another interface to SPINUS is available via http://www.nmrdb.org/predictor

If you use SPINUS please cite the papers:


Last updated 9 April 2010