March 5 - 8, 2001. New Orleans, LA, USA, Pittcon 2001

Advances in Automated Structure Verification Using Infra-Red Spectroscopy

Antony J. Williams, Andrey Bogomolov

Abstract

Infra-red spectroscopy is no longer the principle tool of choice for structure elucidation and confirmation as in many cases it has been replaced by a combination of both Mass Spectrometry and Nuclear Magnetic Resonance Spectroscopy. While infra-red spectroscopy has fallen out of favor it still provides valuable information regarding functional group identification which are often difficult to identify through other methods. Infra-red spectroscopy does have the distinct advantage of being a simple experimental technique and the spectral features can be interpreted and compared with tables of standard vibrations to aid in the identification of specific functional groups. With the increasing pressure to perform sample analyses and confirm molecular structures in a short time, the ability to verify consistency between an IR spectrum and a suggested structure in an automated fashion is motivating. Here we present our results in developing an integrated processing and databasing software suite for handling UV-Vis and IR data with molecular structure integration. Hypothetical chemical structures and their consistency with their associated infra-red spectra can be performed via an automated analysis of spectral features and functional group analysis. We believe this approach will be invaluable in the ongoing efforts to reduce sample analysis times.

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