ACD/Labs 5^th Annual European Users' Meeting 2004 (EUM)

IR Verification and Interpretation

Michael Boruta

Abstract

Infrared and Raman spectroscopy are valuable tools used to acquire information about many different kinds of materials. Unfortunately the interpretation of the resulting spectra can often be a difficult and time consuming task for many users of these techniques. The tasks involved can range from the verification of a particular structure, to the classification of bands in the spectrum. The traditional methods of interpreting these spectra rely heavily on the users' experience, the use of multiple reference books or spectra, and some preconceived ideas about the chemistry of the material in question. Software tools that assist in the verification, interpretation, or classification of these spectra can be an invaluable asset, both in terms of efficiency and accuracy.

This presentation will examine some recent progress in computer assisted structure verification and spectral interpretation. We will describe the use of software combined with a knowledge base of spectra-structure correlations to aid in the verification of suspected materials and the interpretation of unknown materials. The organization of the knowledge base along with some of its limitations will be discussed and several examples will be explored.

Download the presentation in MS PowerPoint (825 Kb ZIP file) or Adobe Acrobat format (420 Kb PDF file).

Relevant Products: UV-IR Processor