AI Article Synopsis
- - A new tool, SpecQuant, has been created to help users identify and measure different gas-phase species from complex infrared absorbance spectra collected from experiments or field studies.
- - SpecQuant features a user-friendly graphical interface that allows for easy comparison of experimental data with reference data, aligning the wavenumber axis for accurate analysis.
- - The software employs a classical least squares model, using data from established databases, to calculate the mixing ratios of identified species and visually presents results and residuals for evaluation.
Article Abstract
A spectral analysis tool has been developed to interactively identify and quantify individual gas-phase species from complex infrared absorbance spectra obtained from laboratory or field data. The SpecQuant program has an intuitive graphical interface that accommodates both reference and experimental data with varying resolution and instrumental lineshape, as well as algorithms to readily align the wavenumber axis of a sample spectrum with the raster of a reference spectrum. Using a classical least squares model in conjunction with reference spectra such as those from the Pacific Northwest National Laboratory (PNNL) gas-phase infrared database or simulated spectra derived from the HITRAN line-by-line database, the mixing ratio of each identified species is determined along with its associated estimation error. After correcting the wavelength and intensity of the field data, SpecQuant displays the calculated mixing ratio versus the experimental data for each analyte along with the residual spectrum with any or all analyte fits subtracted for visual inspection of the fit and residuals. The software performance for multianalyte quantification was demonstrated using moderate resolution (0.5 cm) infrared spectra that were collected during the time-resolved infrared photolysis of methyl iodide.
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| http://dx.doi.org/10.1177/00037028231169304 | DOI Listing |
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