Food Analytical Methods

, Volume 12, Issue 2, pp 355–370 | Cite as

Attenuated Total Reflectance–Fourier Transform Infrared (ATR–FTIR) Spectroscopy Combined with Chemometrics for Rapid Determination of Cold-Pressed Wheat Germ Oil Adulteration

  • Fatma Nur ArslanEmail author
  • Fethi Çağlar


This paper describes the feasibility of attenuated total reflectance–Fourier transform infrared (ATR–FTIR) spectroscopy combined with multivariate data analyses for rapid determination of cold-pressed wheat germ oil (WGO) adulteration. Thirty-six pure edible oils, as well as 216 binary blends of WGO adulterated with cheaper refined oils, sunflower (SFO), and soybean oil (SBO) (1–50%) were analyzed by using ATR–FTIR spectroscopy in combination with PCA, LDA, SIMCA, and PLSR analyses. SIMCA models provide excellent classification for pure cold-pressed WGO and refined edible oil samples, with 95% significance level. The classification limits for detection of SFO and SBO adulterations in WGO were below 1%. Furthermore, a total of 100% of studied samples were correctly classified on the basis of their origin in calibration and in cross-validation by LDA models. Under the optimum conditions, the PLS–R plots of actual versus predicted values exhibited high linearity (R2 > 0.9990). The content of SFO and SBO adulterants has been successively quantified using PLSR at levels < 0.56% and < 0.99% in an unknown mixture. RMSEC and RMSECV values for the binary mixtures of WGO–SFO were between 0.56–1.98% and 0.68–4.46%, for the binary mixtures of WGO–SBO were between 0.99–1.77% and 1.09–5.12%, respectively.


Adulteration Wheat germ oil Spectroscopy Chemometrics 



Attenuated total reflectance


Cotton seed oil


Fatty acid methyl ester


Flame ionization detector


Fourier transform infrared


Gas chromatography


Hazelnut oil


Olive oil


Principal component analysis


Partial least squares regression


Root mean square error of calibration


Root mean square error of cross validation


Soybean oil


Sunflower oil


Soft independent modeling of class analogies


Wheat germ oil


Linear discriminant analysis


Fatty acids


Polyunsaturated fatty acids


Monounsaturated fatty acids


Saturated fatty acids


Principle component


Standard normal variate



The present study is a part of the master thesis entitled “Development of chromatographic and molecular spectroscopic multivariate chemometric models for the determination of cold pressed wheat germ oil adulteration with refined vegetable oils.” This study is supported financially by the Scientific Research Project Center of Karamanoglu Mehmetbey University (Project number 18-M-17). The authors would also like to thank TUBITAK under the 2219–Research Fellowship Program for International Postdoctoral for providing the financial support to carry out this research work.

Compliance with Ethical Standards

Conflict of Interest

Fatma Nur Arslan declares that she has no conflict of interest. Fethi Çağlar declares that he has no conflict of interest.

Ethical Approval

All procedures performed in studies involving human participants were in accordance with the ethical standards of the institutional and/or national research committee and with the 1964 Helsinki Declaration and its later amendments or comparable ethical standards.

Informed Consent

Informed consent was obtained from all individual participants included in the study.

Supplementary material

12161_2018_1368_MOESM1_ESM.docx (5.3 mb)
ESM 1 (DOCX 5.34 mb)


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Chemistry, Faculty of ScienceUniversity of Karamanoglu MehmetbeyKaramanTurkey
  2. 2.Van’t Hoff Institute for Molecular Sciences, Analytical Chemistry GroupUniversity of AmsterdamAmsterdamNetherlands

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