Chemometric approach to characterization of the selected grape seed oils based on their fatty acids composition and FTIR spectroscopy

Mašán Vladimír,Radosław A Kycia,Dariusz Karcz,Patrik Burg,Bożena Gładyszewska,Lidia Ślusarczyk,Arkadiusz P Matwijczuk,Agnieszka Niemczynowicz

doi:10.1038/s41598-021-98763-6

Abstract

Addressing the issues arising from the production and trade of low-quality foods necessitates developing new quality control methods. Cooking oils, especially those produced from the grape seeds, are an example of food products that often suffer from questionable quality due to various adulterations and low-quality fruits used for their production. Among many methods allowing for fast and efficient food quality control, the combination of experimental and advanced mathematical approaches seems most reliable. In this work a method for grape seed oils compositional characterization based on the infrared (FTIR) spectroscopy and fatty acids profile is reported. Also, the relevant parameters of oils are characterized using a combination of standard techniques such as the Principal Component Analysis, k-Means, and Gaussian Mixture Model (GMM) fitting parameters. Two different approaches to perform unsupervised clustering using GMM were investigated. The first approach relies on the profile of fatty acids, while the second is FT-IR spectroscopy-based. The GMM fitting parameters in both approaches were compared. The results obtained from both approaches are consistent and complementary and provide the tools to address the characterization and clustering issues in grape seed oils.

Highlights

Environmental Analytics (C1), Cracow University of Technology, Faculty of Chemical Engineering and Technology, 31‐155 Krakow, Poland. 7These authors contributed : Mašán Vladimír, Agnieszka Niemczynowicz, Radosław
The fatty acid composition of the oils extracted from eight grape cultivars and 2 years of harvesting is shown in Table 1 linoleic (70.10–71.55%), oleic (15.33–17.28%), and palmitic (6.84–8.18%) acids were the predominant fatty acids in oils, consistent with previously reported data[8,20]
The fatty acids were grouped into saturated fatty acid (SFA), monosaturated fatty acid (MUFA), and polyunsaturated fatty acid (PUFA)

Summary

Introduction

Environmental Analytics (C1), Cracow University of Technology, Faculty of Chemical Engineering and Technology, 31‐155 Krakow, Poland. 7These authors contributed : Mašán Vladimír, Agnieszka Niemczynowicz, Radosław. Due to higher accuracy and more constituents and properties which can be quantified, the analysis of grapes and wine is nowadays based mainly on FT-IR spectroscopy combined with advanced statistical methods ( known as chemometrics analysis)[15] and more frequently with the use of machine learning methods[11,16]. During the last decades the FTIR spectroscopy combined with the advanced statistics mentioned are increasingly used for extended studies on grapes and wines, and usually effects in excellent precision and accuracy of results obtained. These techniques are fast and reproducible for identifying the authenticity and adulteration of the wide variety of food and beverage products. Two-dimensional feature space resulting from a dimension reduction by Principal Component Analysis (PCA) was used in GMM for clustering various grapevine oils

Methods

Results

Conclusion