A Method for the Quantitative Analysis of a Key Component in Complex Mixtures Using Raman Spectroscopy Based on Peak...

Area of Science:

• Analytical Chemistry
• Spectroscopy
• Chemical Engineering

Background:

• Raman spectroscopy is vital for industrial analysis, but quantitative analysis of complex mixtures is challenging.
• A key limitation is the frequent unavailability of pure component spectra for calibration.
• Accurate quantification is essential for process control and quality assurance in chemical industries.

Purpose of the Study:

• To develop a novel quantitative analysis method for complex mixtures using Raman spectroscopy.
• To enable accurate determination of a key component's concentration without needing all pure component spectra.
• To provide a robust alternative to existing methods like partial least squares (PLS) for challenging samples.

Main Methods:

• A peak decomposition approach is proposed, separating the main component's contribution from others.
• The method utilizes the spectrum of the main component and parametric Lorentzian functions for decomposition.
• A calibration model is built upon the extracted representative peaks of the target component.

Main Results:

• The method successfully quantified o-xylene in a complex hydrocarbon mixture.
• Performance was validated against the partial least squares (PLS) method.
• The proposed method demonstrated superior accuracy, particularly with limited training samples.

Conclusions:

• The developed peak decomposition method offers a reliable solution for quantitative Raman spectroscopic analysis of complex mixtures.
• This approach significantly enhances analytical capabilities when pure component spectra are scarce.
• The findings suggest a promising advancement for industrial process monitoring and chemical analysis.