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.
A condition of our contract with MDL is that a free version for student and academic use will always be available.
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 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 at Base Peak "the web's most comprehensive MS resource".
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.
A set of fragmentation animations depicting Mass Spectra using CHIME 2 has been developed as well.
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://www.aist.go.jp/RIODB/SDBS/menu-e.html
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.
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Created and maintained by Prof. Robert J.
Lancashire,