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Proceedings Paper

Optimization of spectral search strategies in the mid-infrared region
Author(s): Michael Boruta; Richard T. Carl; William M. Grim; Frank J. Tontala
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Paper Abstract

Spectral searching of mid-infrared data is a common step in the analysis of unknown compounds. However, several commonly used algorithms for spectral matching are known to fail or produce confusing results under certain circumstances. This phenomenon can result in misinterpretation for the non-spectroscopist and annoyance for the spectroscopist. Improvements in algorithm selection and various information filters should reduce the occurrence of this phenomenon. Euclidean distance and least-squares are two common search algorithms. Conditions under which these algorithms can fail are presented. When these conditions exist and are recognized, proper algorithm selection can improve search results. Additional strategies such as limiting the spectral range, prefiltering the search algorithm by peak, substructure, or functional groups were investigated. These search strategies can be implemented by both the novice and the experienced spectroscopist.

Paper Details

Date Published: 31 January 1994
PDF: 2 pages
Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); doi: 10.1117/12.166593
Show Author Affiliations
Michael Boruta, Sadtler Research Labs. (United States)
Richard T. Carl, Sadtler Research Labs. (United States)
William M. Grim, Sadtler Research Labs. (United States)
Frank J. Tontala, Sadtler Research Labs. (United States)

Published in SPIE Proceedings Vol. 2089:
9th International Conference on Fourier Transform Spectroscopy
John E. Bertie; Hal Wieser, Editor(s)

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