An Example of Structural Elucidation using Spectroscopy

Information about helper applications used at this site and instructions for installation.

This site was prepared by Scott Van Bramer, Department of Chemistry, Widener University, One University Place, Chester, PA 19013.

This web document is an example of how to use spectroscopic techniques to determine the structure of an unknown compound. You should work through it a step at a time in the order given in the outline to the left. This example problem is overdetermined, it would be possible to solve the structure using less information than is presented here. However, the order that the problem is solved and the steps taken illustrate one way to approach this type of problem.

Most of the data is presented in jcamp-dx format. These spectra require that you install the jcamp plugin. You may zoom in and out in the jcamp spectra. The NMR spectra usually display with the chemical shift axis reversed, this is corrected by right clicking on the spectrum and selecting "Reverse Plot". You may zoom in by holding the left mouse button and dragging accross the area of interest. Return to full view by right clicking on the spectrum and select "Zoom Reset". Some of the data are presented as gif images. These are used to show information (such as integration and 2D spectra) that are not displayed in the jcamp viewer.

In addition, all the raw NMR data is available as FID in Nuts format.

I hope you enjoy solving this problem, I certainly did.

This page is maintained by

Scott Van Bramer
Department of Chemistry
Widener University
One University Place
Chester, PA 19013

Please send any comments, corrections, or suggestions to
Last Updated 6/03/96
This page has been accessed 19070 times since 5/29/96 .