Accession Number:

ADA055277

Title:

Computer Identification of Infrared Spectra by Correlation-Based File Searching,

Descriptive Note:

Corporate Author:

INDIANA UNIV AT BLOOMINGTON DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1978-05-05

Pagination or Media Count:

29.0

Abstract:

A new method for the computerized search and identification of infrared spectra has been developed and evaluated. Based on cross correlation, the search system utilizes all spectral information in a digitized spectrum when it attempts to match an unknown spectrum to one in a small library of known spectra. To evaluate a spectral match, the search program calculates the cross correlation function between the unknown and known library spectra which indicates their degree of similarity and allows library spectra to be ranked in order of probability of match to the unknown spectrum. In this study, several small infrared spectral libraries of structurally similar compounds were searched under conditions which examined the sensitivity of the search method to chemical and instrumental variations. Because the correlation technique is slower than conventional file-searching methods, it will probably find greatest use in the search of small collections of similar spectra or as a match-ranking procedure following preliminary selection by a faster search method. Author

Subject Categories:

  • Information Science
  • Computer Programming and Software
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE