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An Interactive Spectral Analysis Tool for Chemical Identification and Quantification of Gas-Phase Species in Complex
Christopher J Thompson1, Neal B Gallagher2, Kendall D Hughey1
1Chemical Physics and Analysis, Pacific Northwest National Laboratory, Richland, WA, USA.
Applied Spectroscopy
|April 25, 2023
Summary
A new spectral analysis tool, SpecQuant, quantifies gas-phase species in infrared spectra. It accurately determines mixing ratios from complex laboratory or field data using advanced spectral matching techniques.
Area of Science:
- Analytical Chemistry
- Spectroscopy
- Environmental Science
Background:
- Infrared (IR) spectroscopy is crucial for identifying gas-phase species.
- Analyzing complex spectra with multiple components presents significant challenges.
- Accurate quantification of individual species is essential for environmental monitoring and chemical research.
Purpose of the Study:
- To develop and present SpecQuant, an interactive software tool for spectral analysis.
- To enable precise identification and quantification of gas-phase species from IR absorbance spectra.
- To provide a user-friendly platform for processing both laboratory and field spectral data.
Main Methods:
- Development of SpecQuant with a graphical user interface.
- Implementation of algorithms for spectral alignment and data correction.
- Application of a classical least squares model with reference spectra (PNNL, HITRAN).
Main Results:
- SpecQuant successfully quantifies mixing ratios of individual gas-phase species.
- The software provides associated estimation errors for each quantified species.
- Demonstrated performance in multianalyte quantification using time-resolved infrared photolysis of methyl iodide spectra.
Conclusions:
- SpecQuant offers an effective solution for analyzing complex infrared spectra.
- The tool facilitates accurate quantification of gas-phase species with visual inspection of fits and residuals.
- SpecQuant is valuable for applications requiring detailed analysis of infrared absorbance spectra.
Keywords:
FT-IRFourier transform infraredInfraredchemometricsgas-phasequantificationquantitationspectroscopyMore Related Videos
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