External links

CH435/535
Structure Determination by Spectrosciopic Methods

External links of use

General:

Spectral Data Base system for organic compounds
NIST Chemistry WebBook Another database with a lot of info, but spectra are largely restricted to IR and MS.
WebSter's Organic Chemistry collection of spectroscopy links

Spectrum Viewers
Most of the pages require use of a Java-enabled browser to view 1-D spectra. Printing can be accomplished by opening the spectrum in a new window (right-click; View; Window), then right-click; File; Print.

I have provided links to the original data on most pages, and using that will require an external viewer or plugin. I have linked several below. 2-D spectra require a PDF viewer such as Adobe's Acrobat Reader.

JCAMP Data viewers
These may be alternatives to Chime (particularly for Mac users).
Note: the default plugin that Netscape looks for to view JCAMP files is the ChemDraw plugin from CambridgeSoft. In testing, this gave poor results with my spectral files. It also interferes with either Chime or with the Mac JCAMP viewer. My recommendation is to temporarily uninstall it while you are working on this course.
This site also has an extensive library of spectra in both JCAMP and JPEG/GIF formats.
A Java-based JCAMP viewer This ought to be cross-platform. Download and unzip the file. Make sure you have Java v. 1.5 or above also installed. I have little experience with it, but preliminary tests suggest it should be highly adaptable, though it does not enable viewing within the browser (download & open the .jdx fles).
MDL's Chime homepage
Chime plugin; free download with registration.
This or similar software is required to view spectra on this site. Please let me know of any technical problems with installing this; there are some tricks to getting it installed for the Firefox browser (for example) that I can advise you on.

Note on printing spectra from Chime: Several people have asked about printing homework and other spectral data. I have had mixed results: OK from IE7, but not from IE6. I know Netscape/Mozilla/Firefox do mot work directly. From the Chime developer site, it appears the programmers were a bit lazy on this end:

JCAMP-DX SPECTRAL DISPLAY

MDL has integrated JCAMP-DX reader and viewer capabilities into
Chime using code licensed from the University of West Indies, Mona
Jamaica. You can find additional information and documentation on
JCAMP-DX at the following URL:

https://www.jcamp.org/

JCAMP Spectra will not print on Netscape or Internet Explorer. This
is a limitation with Chime. To print a Chime spectral display, you need
to copy the image to an image editing program and print from that
program. The steps are:

Make sure the spectral image is in the front most window

Press the Alt and Print Scrn keys on the keyboard at the same time

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Open an image editor such as MS Paint
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Select Paste on the Edit menu
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Edit the image if necessary
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Print the image from the image editor program

Fourier Transformations are not supported by MDL Chime.

Mass Spectrometry:

Sheffield ChemPuter
Isotope pattern calculator
NIST Chemistry Webbook
Heaps of data including Mass Spectra, IR/UV spectra, and thermochemistry for several thousand relatively simple organic compounds.

IR Spectroscopy:

NIST Chemistry Webbook
Heaps of data including Mass Spectra, IR/UV spectra, and thermochemistry for several thousand relatively simple organic compounds.

Spectral Data Base system for organic compounds

NMR Spectroscopy:

Bruker's NMR Periodic Table
Craig Merlic's WebSpectra from UCLA
A set of tutorials and problems designed for a class like ours.
Spectroscopy tools at the University of Potsdam.
Includes a particularly good ¹³C NMR calculator and a number of spectroscopic wizards.
NUTS NMR processing software
The shareware version has a free 30-day trial period. The full 1-D processing version is $100, but the Chemistry Department has versions for use in GbAd311. Also available for the Mac.
PLU Archive of FIDs
You will need a processing package like NUTS to use this.
Calculation of vicinal coupling constants with dependences on dihedral angle and substituent.
Spin-spin coupling simulator

Last updated: 9/22/2018