Volatile Constituents of Cymbopogon citratus (DC.) Stapf Grown in Greenhouse in Serbia: Chemical Analysis and Chemometrics

The present study investigated the volatile constituents of Cymbopogon citratus (lemongrass) grown in a greenhouse environment in Serbia, marking the first commercial cultivation of the plant for essential oil production in the region. The essential oils and hydrolates obtained through steam distillation were analyzed via gas chromatography–mass spectrometry (GC-MS), and the resulting chemical data were further processed using chemometric methods. This study applied quantitative structure retention relationship (QSRR) analysis, employing molecular descriptors (MDs) and artificial neural networks (ANNs) to predict the retention indices (RIs) of the compounds. A genetic algorithm (GA) was used to select the most relevant MDs for this predictive modeling. A total of 29 compounds were annotated in the essential oils, with geranial and neral being the dominant components, while 37 compounds were detected in the hydrolates. The ANN models effectively predicted the RIs of both essential oils and hydrolates, demonstrating high statistical accuracy and low prediction errors. This research offers valuable insights into the chemical profile of lemongrass cultivated in temperate conditions and advances QSRR modeling for essential oil analysis.