MS interpretation

MS interpretation using the JSpecView applet with JCAMP-DX MS 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 fragmentation of the sample.

The experimental MS spectra were recorded and saved as JCAMP-DX files and scripts written to make the links between the spectrum and molecular graphic display.

Fully worked samples available so far include:

2-chloropropane using jmol
2-octanone using jmol
n-butane using jmol
n-decane using jmol
dodecane using jmol (**latest)
3-ethylhexane using jmol
eugenol using jmol
4-Methyl-1-phenylpentan-2-one using jmol
α-pinene using jmol
propanol using jmol

The most recent examples incorporate some JavaScripts developed by Prof Bob Hanson (St Olaf College) which calculate probable bond cleavage fragmentation patterns. This allows the user to generate the displays with only the .mol file and the MS spectrum as a JCAMP-DX file. The links are calculated as the files are loaded without user intervention!

A set of animations showing IR Links and NMR links using JSpecView has been developed as well.

Return to MS page or spectroscopy pages, including IR, NMR, MS and UV-Vis.

Created and maintained by Prof. Robert J. Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.

Created June 1998. Links checked and/or last modified 28th November 2006.
URL http://wwwchem.uwimona.edu.jm/spectra/msanim/index.html