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Computer-assisted infrared identification of vapor-phase mixture components
B Wythoff1, H K Xiao, S P Levine
1Department of Chemistry, University of New Hampshire, Durham 03824.
Journal of Chemical Information and Computer Sciences
|August 1, 1991
Summary
The IRBASE/MIXIR system now interprets vapor-phase infrared spectra. Enhanced dynamic capabilities allow optimal spectral analysis for complex mixtures.
Area of Science:
- Spectroscopy
- Analytical Chemistry
- Computational Chemistry
Background:
- The IRBASE/MIXIR system was initially developed for condensed-phase infrared spectral mixture analysis.
- Adaptation to vapor-phase analysis requires addressing unique spectral characteristics and potential interferences.
Purpose of the Study:
- To adapt and enhance the IRBASE/MIXIR system for the interpretation of vapor-phase infrared spectra.
- To expand the system's dynamic interpretation capabilities for improved spectral analysis.
Main Methods:
- Modification of the IRBASE/MIXIR system to process vapor-phase infrared spectral data.
- Implementation of runtime manipulation of peak lists for dynamic spectral description generation.
- Testing the adapted system on actual vapor-phase mixtures of varying complexity.
Main Results:
- Successful adaptation of the IRBASE/MIXIR system for vapor-phase mixture interpretation.
- Demonstrated enhancement of dynamic interpretation capabilities, enabling optimal spectral descriptions.
- Validation of the system's performance on diverse and complex vapor-phase mixtures.
Conclusions:
- The enhanced IRBASE/MIXIR system provides a robust tool for vapor-phase infrared spectral mixture analysis.
- The expanded dynamic interpretation features significantly improve the accuracy and efficiency of spectral analysis.
- This advancement broadens the applicability of the system to a wider range of chemical analysis scenarios.