Introduction to Theory
Our original program that displayed IR spectra has now been totally rewritten and the
code licensed to MDL for incorporation into their plugin CHIME. The full release of
version 2 became available in November 1998 from the MDL web site 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 new tag has been added to allow spectra
to be initially displayed from high to low wavenumber rather than having to load and then
use the menu option.
An example might be <embed src=polysty.jdx jcamp_revplot=true width=65% height=65%
>.
Our first set of JCAMP-DX files were obtained by using a utility to move data from a diskless Perkin Elmer 1605 FT-IR via the serial port. This utility is freely available for downloading.
The next two are from a Laboratory Experiment we have used in a 3rd year course.
Two new FT-IR's, Perkin-Elmer Paragon 1000's, were installed in January 1997, so hopefully some more files will appear here before long. The instruments are controlled from PC using the GRAMS 1000 programme and JCAMP-DX files are exported as FIXed format files.
The following are some files from Dr Tony Davies, sent as test data to check the JCAMP-DX program. They should be read without error.
An example of how to use CHIME 2 for fully interpreted IR spectra is available. These sample pages have both spectrum and molecular display shown on a web page. By clicking on the peaks in the IR spectrum, animations of the vibrational modes are loaded.
A company that has for many years specialised in offering not only interfaces to equipment, but converters between data formats is Galactic Industries Corporation.
Their latest product, GRAMS/32, uses .SPC binary files and a number of sites offer spectra
in this format. In addition to the free viewer from Galactic, look at their searchable
database and unknown compound competition.
Get further information on GRAMS/32 (vs 5) and their free programme SPCView from Galactic
Industries.
Take a look at the work by Scott Van Bramer and the Widener FTIR resources
There is a collection of IR spectra put together by David L. Sullivan and a database of spectra in SpectraCalc (LabCalc, GRAMS) format at Arnold Engineering Development Center.
Use the following link for information about an NIST/EPA Gas Phase IR Database, which can be purchased in JCAMP-DX format. You should try out the searchable database arrangement which returns not only IR but MS spectra at WebBook NIST.
FiveAsh Data Management Inc, have a range of databases of FTIR spectra, some in JCAMP-DX format.
A new online journal, The Internet Journal of Vibrational Spectroscopy, has a number of articles that IR users should read, including how to make the perfect KBr pellet and what to do about background water and carbon dioxide.
All spectral types
EPR GC IR MS NMR PDB UV/Vis
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Created December 1994. Last modified 5th January-99.
URL http://wwwchem.uwimona.edu.jm:1104/spectra/IRIndex.html