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Compensation of temperature effects on spectra through evolutionary rank analysis
Andrzej J Kałka1, Andrzej M Turek1
1Faculty of Chemistry, Jagiellonian University in Cracow, Poland.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|September 21, 2020
Summary
This study presents a two-step method to uniform thermospectral datasets by compensating for temperature-induced spectral shifts and broadening. The Partial Compensation for Thermal Broadening (PCTB) method, combined with Evolutionary Rank Analysis (ERA), ensures accurate spectrothermal data analysis.
Area of Science:
- Spectroscopy
- Physical Chemistry
- Data Analysis
Background:
- Spectra exhibit temperature-dependent variations in band shape and position.
- These subtle inconsistencies can lead to misinterpretation of spectrothermal data.
- Compensation for thermal shifts and broadening is crucial for accurate analysis.
Purpose of the Study:
- To introduce a simple two-step method for uniforming thermospectral datasets.
- To address thermal shifts and broadening effects in spectrothermal measurements.
- To enable accurate analysis of both single and multi-component systems.
Main Methods:
- Linear approximation for compensating thermally induced band shifts.
- Gaussian or Lorentzian convolution for mimicking thermal broadening.
- Partial Compensation for Thermal Broadening (PCTB) method utilizing one-parameter functions.
- Evolutionary Rank Analysis (ERA) for optimizing compensation parameters.
Main Results:
- Demonstrated efficiency of the PCTB method on UV-Vis thermospectral datasets.
- Successfully uniformed datasets of one-component model systems.
- Validated the approach on a two-component conformer system (t-APE).
Conclusions:
- The proposed method effectively compensates for thermal effects in spectrothermal data.
- This uniformization improves the reliability of data analysis for various systems.
- The method is applicable to complex multi-component systems with similar spectral properties.
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