Novel methodologies for automatically and simultaneously determining BTEX components using FTIR spectra.

Area of Science:

• Analytical Chemistry
• Spectroscopy
• Environmental Science

Background:

• Petroleum hydrocarbons (PHs), including BTEX components, pose significant health risks.
• Accurate and simultaneous determination of multiple PHs in complex mixtures is challenging.
• Existing methods for PH analysis can be time-consuming and labor-intensive.

Purpose of the Study:

• To develop and validate a novel, automated methodological system for the simultaneous determination of multiple petroleum hydrocarbons (PHs) in real mixture samples using FTIR spectroscopy.
• To address the challenges of low signal-to-noise ratio and high peak density in the IR fingerprint region (670-800 cm(-1)).
• To provide a robust and efficient alternative for analyzing hazardous BTEX components.

Main Methods:

• Development of an object-oriented baseline correction technique.
• Implementation of a band decomposition (curve fitting) method with mathematical optimization.
• Application of an Artificial Neural Network (ANN) for spectral data analysis and component determination.
• Case study focusing on the simultaneous determination of six BTEX components in vapor samples.

Main Results:

• Successful automated and simultaneous determination of six BTEX components in mixture vapor samples.
• Validation of the system's robustness using real petroleum samples.
• High accuracy in prediction results when compared with gas chromatography-mass spectrometry (GC-MS).

Conclusions:

• The developed automated system offers a reliable and efficient method for simultaneous PH analysis.
• The patented methodology effectively handles complex FTIR spectra in the fingerprint region.
• This approach provides a valuable tool for environmental monitoring and risk assessment of petroleum contamination.