Integrated chemometric and machine learning approaches to study the properties of pure and adulterated edible oils.

IF 6.1 1区 化学 Q1 CHEMISTRY, ANALYTICAL
Shruti O Varma, Ajay L Vishwakarma, M R Sonawane, Ajay Chaudhari
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Abstract

The adulteration of pure edible oils, particularly with cost-effective oils like palm oil, has become a significant concern due to its detrimental impact on oil quality and human health. This study examines how palm oil adulteration affects the dielectric, physical, and chemical properties of groundnut and sunflower oils. Additionally, this study explores the nutritional differences between pure and adulterated oils, highlighting potential risks to consumers. Microwave analysis showed decreased dielectric constant and loss in groundnut and sunflower oils after palm oil blending. Chemical parameters and fatty acid composition confirmed adulteration effects and potential health risks. To ensure the accuracy and reliability of our findings, we applied several chemometric methods, including Hierarchical Cluster Analysis (HCA), Principal Component Analysis (PCA), Multiple Linear Regression (MLR), and Artificial Neural Networks (ANN) to detect adulteration in oils. Among these, ANN and MLR were compared for predicting the dielectric constant. The results showed that ANN performed much better than MLR, explaining R2 value of 0.94 in groundnut oil and 0.96 in sunflower oil, proving it to be a more accurate method for assessing oil quality. The features that made the ANN model work better were found using SHAP analysis. The result of the SHAP value shows that the refractive index (RF) in groundnut oil and the saponification (SAP) value in sunflower oil are the most influential predictors of dielectric constant, as both parameters vary significantly with adulteration. This finding demonstrates a powerful and accurate approach for detecting adulteration and assessing the quality of edible oils.

综合化学计量学和机器学习方法研究纯和掺假食用油的性质。
纯食用油的掺假,特别是与棕榈油等具有成本效益的油掺假,由于其对油脂质量和人体健康的有害影响,已成为一个重大问题。本研究考察棕榈油掺假如何影响花生油和葵花籽油的介电、物理和化学性质。此外,本研究探讨了纯油和掺假油之间的营养差异,强调了对消费者的潜在风险。微波分析表明,掺入棕榈油后花生油和葵花籽油的介电常数和损耗降低。化学参数和脂肪酸组成证实了掺假效应和潜在的健康风险。为了确保研究结果的准确性和可靠性,我们应用了几种化学计量学方法,包括层次聚类分析(HCA)、主成分分析(PCA)、多元线性回归(MLR)和人工神经网络(ANN)来检测油中的掺假。其中,比较了人工神经网络和多线性回归法对介电常数的预测效果。结果表明,人工神经网络在花生油和葵花籽油中的R2分别为0.94和0.96,是一种更准确的油品质量评价方法。使用SHAP分析发现了使人工神经网络模型更好工作的特征。SHAP值的结果表明,花生油的折射率(RF)和葵花籽油的皂化(SAP)值是影响介电常数的最重要的预测因子,因为这两个参数随掺假量的变化而显著变化。这一发现证明了一种检测掺假和评估食用油质量的有力而准确的方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Talanta
Talanta 化学-分析化学
CiteScore
12.30
自引率
4.90%
发文量
861
审稿时长
29 days
期刊介绍: Talanta provides a forum for the publication of original research papers, short communications, and critical reviews in all branches of pure and applied analytical chemistry. Papers are evaluated based on established guidelines, including the fundamental nature of the study, scientific novelty, substantial improvement or advantage over existing technology or methods, and demonstrated analytical applicability. Original research papers on fundamental studies, and on novel sensor and instrumentation developments, are encouraged. Novel or improved applications in areas such as clinical and biological chemistry, environmental analysis, geochemistry, materials science and engineering, and analytical platforms for omics development are welcome. Analytical performance of methods should be determined, including interference and matrix effects, and methods should be validated by comparison with a standard method, or analysis of a certified reference material. Simple spiking recoveries may not be sufficient. The developed method should especially comprise information on selectivity, sensitivity, detection limits, accuracy, and reliability. However, applying official validation or robustness studies to a routine method or technique does not necessarily constitute novelty. Proper statistical treatment of the data should be provided. Relevant literature should be cited, including related publications by the authors, and authors should discuss how their proposed methodology compares with previously reported methods.
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