Integration of FTIR Spectroscopy, Volatile Compound Profiling, and Chemometric Techniques for Advanced Geographical...

Eucalyptus essential oil is widely valued for its therapeutic properties and extensive commercial applications, with its chemical composition significantly influenced by species variety, geographical origin, and environmental conditions. This study aims to develop a reliable method for identifying the geographical origin and variety of eucalyptus oil samples through the application of advanced analytical techniques combined with chemometric methods. Essential oils from Eucalyptus globulus and Eucalyptus camaldulensis were analyzed using Gas Chromatography-Flame Ionization Detection (GC-FID) and Fourier Transform Infrared (FTIR) Spectroscopy. Chemometric analyses, including Orthogonal Partial Least Squares-Discriminant Analysis (O2PLS-DA) and Hierarchical Cluster Analysis (HCA), were utilized to classify the oils based on their volatile compound profiles. Notably, O2PLS-DA was applied directly to the raw FTIR data without additional spectral processing, showcasing its robustness in handling unprocessed data. For geographical origin determination, the GC-FID model achieved a Correct Classification Rate (CCR) of 100%, with 100% specificity and 100% sensitivity for both calibration and validation sets. FTIR spectroscopy achieved a CCR of 100%, specificity of 100%, and sensitivity of 100% for the calibration set, while the validation set yielded a CCR of 95.83%, specificity of 99.02%, and sensitivity of 94.44%. In contrast, the analysis based on species variety demonstrated 100% accuracy across all metrics CCR, specificity, and sensitivity-for both calibration and validation using both techniques. These findings underscore the effectiveness of volatile and infrared spectroscopy profiling for quality control and authentication, providing robust tools for ensuring the consistency and reliability of eucalyptus essential oils in various industrial and therapeutic applications.