GCMS display using JSpecView applet with JCAMP-DX GC and MS files

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

The experimental GC spectrum was recorded and saved as a JCAMP-DX file and likewise the related MS spectra. Clicking on a peak in the GC loads a script written to show both the Mass Spectrum and the molecular graphic display of that species.

Fully worked samples available so far include:

• Head space of coffee using jmol
• Head space of nutmeg using jmol
• Head space of passionfruit using jmol
• Head space of pimento oil using jmol
• Head space of SunFuel using jmol

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

Copyright © 2005-2007 by Robert John Lancashire, all rights reserved.