Index of IR spectra

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%" >.

Perkin Elmer 1605 FTIR

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.

Two 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 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 Thermo Galactic (formerly Galactic Industries Corporation).
Galactic logo

Their latest product, GRAMS/AI, 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/AI (vs 7) and their free programme SPCView vs 2.1 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. That site seems to have gone, but the files are available from The University of Nebraska-Lincoln

A free program to display spectra in SpectraCalc (LabCalc, GRAMS) format is available from the EPA together with data files. Several free viewers (Spekwin32) and IRView and JDXView are available from the Web.

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.

More useful IR information from the ALS Laboratory, a division of Berkeley Lab.

Nicodom Ltd. offers over 140000 FTIR spectra in a range of digital formats.

FiveAsh Data Management Inc, have a range of databases of FTIR spectra, some in JCAMP-DX format.

An 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.

The site Vidrine Consulting has correlation charts for IR and other info on spectroscopic material for IR.

For calculation of IR spectra on-line and the display of their normal modes of vibration see ComSpec3D.

Some handy links have been tabulated by Ron Rinehart on IR pages.

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

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Copyright © 2008 by Robert John Lancashire, all rights reserved.

Created and maintained by Prof. Robert J. Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.
Created December 1994. Links checked and/or last modified 10th September 2008.