Application of FTIR and PCA-LR metabolites recognition for bergamot essential oil authentication

Manin, Laura; Oliva, Giuseppe; Bianco, Maria Giovanna; Hossain, Md. Maruf; Valić, Srećko; Islam, Syed K.; Laganà, Filippo; Fiorillo, Antonino S.; Pullano, Salvatore A. (2026) Application of FTIR and PCA-LR metabolites recognition for bergamot essential oil authentication. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 352 . ISSN 1386-1425

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Abstract

A rapid method using FTIR-ATR spectroscopy combined with PCA and a classification model was applied to distinguish between natural, synthetic, and adulterated Bergamot essential oil (BEO). Synthetic BEOs are often composed of specific alcohols such as ethanol and dipropylene glycol (DPG), which are used to dilute synthetic metabolites like limonene, linalyl acetate, and linalool. Synthetic BEOs exhibited a distinct peak at 1340 cm−1, linked to Csingle bondH bending of alcohols or methyl group deformation in artificial esters like linalyl acetate, a peak that is absent in natural BEOs. Additionally, an absorption band between 3600 and 3100 cm−1 indicated the presence of DPG and synthetic ethanol, a byproduct of synthetic linalyl acetate. These findings were validated by comparison with NMR spectroscopy for metabolite recognition. A logistic regression (LR) model using PCA was applied to 369 samples, achieving an overall accuracy of 0.976 ± 0.016 through five-fold cross-validation (CV).

Item Type:	Article
Uncontrolled Keywords:	FTIR-ATR; Synthetic BEO; Adulterated oil; NMR; Chemometric classification
Subjects:	NATURAL SCIENCES > Chemistry
Divisions:	Division of Physical Chemistry
Projects:	Project title Project leader Project code Project type Priprema i karakterizacija novih kompozitnih materijala i odabranih biljnih ekstrakata Srećko Valić uniri-iskusni-tehnic-23-217 uniri-iskusni-tehnic-23-217
Depositing User:	Lorena Palameta
Date Deposited:	18 Mar 2026 11:48
URI:	http://fulir.irb.hr/id/eprint/11361
DOI:	10.1016/j.saa.2026.127561

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