Methodology for Evaluating and Optimizing Infrared Interpretations

Abstract

With the use of spectral information, a means is reported for evaluating and optimizing infrared (IR) interpretations. A procedure is described for numerically estimating the spectral difference between the interpreted IR spectrum and a synthetic spectrum composed of the characteristic subspectra of the functional groups in the interpretation. The expectation value assigned to each functional group by an interpreter can then be modified to minimize the estimated numerical differences and improve the quality of the interpretation.