The reference knowledgebases used by the AnalyzeIt IR and AnalyzeIt Raman applications currently have over 600 band assignments, corresponding to over 200 functional groups, subdivided into general chemical classes. The databases have been built for use with condensed phase compounds in the mid IR region (4000-400 cm -1) and condensed phase Raman spectra in the region 4000-50 cm -1 respectively. The data were compiled from several sources, including
Infrared Characteristic Group Frequencies, second edition, by George Socrates;
Infrared Characteristic Group Frequencies, third edition, by George Socrates;
Introduction to Infrared and Raman Spectroscopy by N.B. Colthrup, L.H. Daly, and Stephen E. Wiberley;
The Infrared Spectra of Complex Molecules by L.J. Bellamy;
The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules by Daimay Lin-Vien, Norman B. Colthrup, William G. Fateley and Jeanette G. Grasselli;
Private communications with Dr. Richard Nyquist.
When sources disagreed about the exact range in which a band might fall, a broad range was used to avoid false negatives.
The reference knowledgebase used by the AnalyzeIt Polymer IR application currently has over 1300 band assignments, corresponding to functional groups, subdivided into over 100 polymer classes. The databases have been built for use with condensed phase compounds in the mid IR region (4000-400 cm -1). The data were compiled from several sources, with most of the knowledgebase prepared and reviewed by
John M. Chalmers
VSConsulting
14 Croft Hills, Tame Bridge
Stokesley Middlesbrough
Cleveland TS9 5NW
United Kingdom
In addition, users can build a knowledgebase in AnalyzeIt IR, Raman, or Polymer IR and use that information to interpret functional groups in a spectrum. With this feature, users create knowledgebases with functional groups and corresponding bands from their own data and then include that information when generating a list of all functional groups possible at a peak position or to suggest the best peak to begin interpretation in the AnalyzeIt applications. Refer to the New Knowledgebase topic for more information.
Use the Preferences dialog box to select the knowledgebase(s) you wish to use. Only the demo versions will be available if you have not subscribed to the IR, Raman, and Polymer IR correlations databases.