Attenuated Total Reflectance-FTIR Spectra Combined with Multivariate Calibration and Discrimination Analysis for Analysis of Patchouli Oil Adulteration

Zaki Fahmi; Mudasir Mudasir; Abdul Rohman

doi:10.22146/ijc.36955

Attenuated Total Reflectance-FTIR Spectra Combined with Multivariate Calibration and Discrimination Analysis for Analysis of Patchouli Oil Adulteration

https://doi.org/10.22146/ijc.36955

Zaki Fahmi⁽¹⁾, Mudasir Mudasir⁽²⁾, Abdul Rohman^(3*)

(1) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia
(2) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia
(3) Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia; Institute of Halal Industry and Systems, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281, Indonesia
(*) Corresponding Author

Abstract

The adulteration of high priced oils such as patchouli oil with lower price ones is motivated to gain the economical profits. The aim of this study was to use FTIR spectroscopy combined with chemometrics for the authentication of patchouli oil (PaO) in the mixtures with Castor Oil (CO) and Palm Oil (PO). The FTIR spectra of PaO and various vegetable oils were scanned at mid infrared region (4000–650 cm^–1), and were subjected to principal component analysis (PCA). Quantitative analysis of PaO adulterated with CO and PO were carried out with multivariate calibration of Partial Least Square (PLS) regression. Based on PCA, PaO has the close similarity to CO and PO. From the optimization results, FTIR normal spectra in the combined wavenumbers of 1200–1000 and 3100–2900 cm^–1 were chosen to quantify PaO in PO with coefficient of determination (R²) value of 0.9856 and root mean square error of calibration (RMSEC) of 4.57% in calibration model. In addition, R² and root mean square error of prediction (RMSEP) values of 0.9984 and 1.79% were obtained during validation, respectively. The normal spectra in the wavenumbers region of 1200–1000 cm^–1 were preferred to quantify PaO in CO with R² value of 0.9816 and RMSEC of 6.89% in calibration, while in validation model, the R² value of 0.9974 and RMSEP of 2.57% were obtained. Discriminant analysis was also successfully used for classification of PaO and PaO adulterated with PO and CO without misclassification observed. The combination of FTIR spectroscopy and chemometrics provided an appropriate model for authentication study of PaO adulterated with PO and CO.

Keywords

infrared spectroscopy; chemometrics; patchouli oil; castor oil; palm oil

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DOI: https://doi.org/10.22146/ijc.36955