The use of the JSpecView applet with JCAMP-DX files

The JSpecView applet can display spectra while molecular graphics can be displayed with MDL Chime, jmol and Marvin. To link between the two, it is possible to use JavaScripts, Rasmol or MDL Chime scripts to show the origin of the peaks.

The experimental spectra were recorded and saved as JCAMP-DX files and scripts written to make the links between the spectrum and molecular graphic display. This process has been somewhat automated by using a set of authoring tools and the final display only requires the author to modify a few lines of a simple JavaScript file. Clicking on a peak in the IR should load an animation file showing the vibrational mode, for NMR it should highlight the peak and the appropriate C or H atoms.

Fully worked samples available so far include:

• acetophenone using jmol
• a guide to characterising spectra
• delivery of unknown spectra
• cyclohexanol using jmol
• ethyl benzoate using jmol
• n-hexane using jmol
• a method of generating a Peak Table using the Callback routines
• 1-vinyl-pyrrolidin-2-one using jmol

A set of animations showing Mass Spectrum fragmentation and NMR links or IR links using JSpecView have been developed as well.

Copyright © 2007 by Robert John Lancashire, all rights reserved.