Computer-aided system for automatic peak searching and contour fitting in molecular spectra

Alexander M. Pshenichnikov; Anatoly P. Shcherbakov

doi:10.1117/12.411924

29 December 2000 Computer-aided system for automatic peak searching and contour fitting in molecular spectra

Alexander M. Pshenichnikov, Anatoly P. Shcherbakov

Proceedings Volume 4341, Seventh International Symposium on Atmospheric and Ocean Optics; (2000) https://doi.org/10.1117/12.411924
Event: 7th International Symposium on Atmospheric and Ocean Optics, 2000, Tomsk, Russian Federation

Abstract

The cybernetic methods are used for data processing in vibration-rotation spectroscopy, automatic line search and determination of spectroscopic parameters in 'large' spectra containing thousands of lines. The developed computer-aided system uses the pattern recognition (the potential function method), cluster analysis and non-linear least-squares fit. These techniques in combination with various statistical procedures allow one to perform automatic spectra analysis that represent to a user possibilities weren't available before. The searching procedure based on the pattern recognition technique provides good line detection and noise separation. The fitting procedure has regularization component that brings more robust spectra processing. The output file contains: frequency, intensity, half-width for each line and an error estimation of line position. The present results may be interested for computer specialists interested in the problems of pattern recognition and developments of the expert and instrumental information systems for molecular spectroscopy.

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Alexander M. Pshenichnikov and Anatoly P. Shcherbakov "Computer-aided system for automatic peak searching and contour fitting in molecular spectra", Proc. SPIE 4341, Seventh International Symposium on Atmospheric and Ocean Optics, (29 December 2000); https://doi.org/10.1117/12.411924

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KEYWORDS

Computing systems

Pattern recognition

Absorption

Spectroscopy

Molecular spectroscopy

Data processing

Error analysis

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