Application of terahertz Time-Domain spectroscopy and chemometrics-based whale optimization algorithm in PDE5...

Area of Science:

• Forensic Science
• Analytical Chemistry
• Spectroscopy

Background:

• Illicit use of phosphodiesterase type 5 (PDE5) inhibitor drugs poses a significant challenge in forensic science.
• Existing methods for identifying these substances may lack the speed and accuracy required for effective forensic analysis.
• Development of rapid and precise detection techniques is crucial for combating the illegal distribution and use of PDE5 inhibitors.

Purpose of the Study:

• To establish a fast and accurate detection method for phosphodiesterase type 5 (PDE5) inhibitor drugs.
• To compare the spectral performance of absorption coefficient, refractive index, and dielectric constant for optimal detection.
• To investigate the efficacy of chemometric models and feature selection algorithms for PDE5 inhibitor identification.

Main Methods:

• Terahertz time-domain spectroscopy (THz-TDS) was employed for sample analysis.
• Chemometric techniques, including Linear Discriminant Analysis (LDA), Extreme Learning Machine (ELM), and Random Forest (RF), were utilized.
• Whale Optimization Algorithm (WOA) was used to optimize ELM and RF models, while Competitive Adaptive Reweighted Sampling (CARS) was applied for feature selection.

Main Results:

• The optimized CARS-WOA-RF model achieved a high identification accuracy of 98.61% for PDE5 inhibitors.
• Specific identification of Sildenafil at two different concentrations reached 100% accuracy.
• Terahertz time-domain spectroscopy combined with chemometrics demonstrated effective detection capabilities for common PDE5 inhibitors and varying concentrations.

Conclusions:

• Terahertz time-domain spectroscopy coupled with chemometrics provides a robust and efficient approach for the forensic identification of PDE5 inhibitors.
• The developed CARS-WOA-RF model shows excellent performance, offering a valuable tool for rapid drug detection.
• This technique holds promise for enhancing forensic investigations related to the illicit use of PDE5 inhibitor drugs.