Mass Spec Index

Introduction to Theory

The recommended method for viewing these spectra, is to use a 32-bit plug-in for Netscape or Internet Explorer from Molecular Design Limited, Information Systems, Inc. (MDL). This includes our code for displaying JCAMP-DX files.

We will no longer be offering the NPJDX.DLL plugin or 32-bit application JCAMPVW.EXE from the web site here, but will instead be involved in upgrades to the CHIME plugin.
A condition of our contract is that a free version for student and academic use will always be available from MDL.

So, first install CHIME and then any of the spectra below can be displayed in your browser window. You can create your own pages by simply running a spectrum, exporting the data file as a JCAMP-DX file, then use the embed statement to load the file from your web page.

A recent paper (Appl. Spectrosc., 48, 1545-1552, 1994) gives the details for the recommended format of MS data files. For more information on the Society of Applied Spectroscopy, see their web site.
The Raw Data file from the JCAMP-DX specification paper, can be downloaded from here. Thanks to Dr Tony Davies for forwarding it to us.

For a list of sites with MS connections, see the collection of Kermit K. Murray at Emory University.

A file converter and viewer for MS data files has been posted at the University of Alberta by the Mass Spectrometry Database Committee, AAFS Toxicology Section. A database of 1500 spectra is available there as well.

HP Chemstation software exports a version of JCAMP-DX reported as 4.10. Unfortunately this does not conform to the MS specifications mentioned above or even the first specifications of JCAMP-DX published (version 4.24 for IR). Hence, it is necessary to manually edit the files before they can be viewed with our JCAMP-DX viewer.
The main problem is the lack of several header items, the use of XYDATA instead of PEAKTABLE and a missing ##END=

Note: Information on JCAMP-DX files is available, as well as utilities to convert data from an HP GC/MS.

A web page is now provided to allow you to create your own MS data files. Up to 15 peaks can be stored with the existing code, but feel free to copy the JavaScript and modify it for your own needs.

Some sample files to view

• acetone
• acetophenone
• aflatoxin
• L-alanine
• ascorbic acid
• aspirin
• benzaldehyde
• benzene
• benzyl alcohol
• caffeine
• cyclohexanone
• cholesterol
• cocaine
• cymene
• elemicin
• ethane-contains both JCAMP-DX and JCAMP-CS BLOCKS the first such file on the web?. Thanks to Dr W.D. Ihlenfeldt at the University of Erlangen.
• eugenol
• furfural
• 3-methylpyridine
• myristicin
• nitrobenzene
• nicotine
• alpha-pinene
• THC-Delta-9
• vanillin

A "must see" is the NIST webbook site from which you can view both IR and MS data files as well as obtain thermodynamic information.

Another database of MS is at http://fact.jicst.go.jp/fdb/ms/
Fiveash Data Management, Inc. advertise that they have MS data and a file converter (MASS Transit Software) which will convert data from a wide range of instruments to a selection of formats, including JCAMP-DX.

All spectral types EPR GC IR MS NMR PDB UV/Vis

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Created Dec 1995. Last modified 18th April-98.
URL http://wwwchem.uwimona.edu.jm:1104/spectra/MSIndex.html