Rapid assessment of total MCPD esters in palm-based cooking oil using ATR-FTIR application and chemometric analysis

Abstract

The technique of Fourier transform infrared spectroscopy is widely used to generate spectral data for use in the detection of food contaminants. Monochloropropanediol (MCPD) is a refining process-induced contaminant that is found in palm-based fats and oils. In this study, a chemometric approach was used to evaluate the relationship between the FTIR spectra and the total MCPD content of a palm-based cooking oil. A total of 156 samples were used to develop partial least squares regression (PLSR), artificial neural network (nnet), average artificial neural network (avNNET), random forest (RF) and cubist models. In addition, a consensus approach was used to generate fusion result consisted from all the model mentioned above. All the models were evaluated based on validation performed using training and testing datasets. In addition, the box plot of coefficient of determination (R²), root mean square error (RMSE), slopes and intercepts by 100 times randomization was also compared. Evaluation of performance based on the testing R² and RMSE suggested that the cubist model predicted total MCPD content with the highest accuracy, followed by the RF, avNNET, nnet and PLSR models. The overfitting tendency was assessed based on differences in R² and RMSE in the training and testing calibrations. The observations showed that the cubist and avNNET models possessed a certain degree of overfitting. However, the accuracy of these models in predicting the total MCPD content was high. Results of the consensus model showed that it slightly improved the accuracy of prediction as well as significantly reduced its uncertainty. The important variables derived from the cubist and RF models suggested that the wavenumbers corresponding to the MCPDs originated from the -CH=CH₂ or CH=CH (990-900 cm⁻¹) and C-Cl stretch (800-700 cm⁻¹) regions of the FTIR spectrum data. In short, chemometrics in combination with FTIR analysis especially for the consensus model represent a potential and flexible technique for estimating the total MCPD content of refined vegetable oils.

Biopolymeric Capsules Containing Different Oils as Rejuvenating Agents for Asphalt Self-Healing: A Novel Multivariate Approach

“…A distinctive sharp signal was found for VCO and WCO at 1743 cm −1 . This band is ascribed to the stretching in carbonyl groups (C=O) corresponding to carboxylic acid or triglycerides present in these oils as witnessed before by Goh et al [37]. In the case of the synthetic VEO, the bands located at 2852 and 2920 cm −1 can be associated with the C-H stretching in alkyl chains (CH 2 ) [35], while the peaks at 1460 and 1377 cm −1 correspond to the C-H bending vibrations in methyl groups typical of synthetic engine oils.…”

“…Figure 6 shows the results from the FTIR-ATR characterisation of the rejuvenators used for the encapsulation process. The identification and assignment of spectral bands shown in Figure 6a were represented according to the literature reports [35][36][37] and considering the nature of the rejuvenating liquids. The spectral information gathered from the bioderived oils (i.e., VCO and WCO) were similar, indicating a negligible effect of the oxidation during one cycle of frying for VCO.…”

Effect of Potato Starch Hydrogel:Glycerol Monostearate Oleogel Ratio on the Physico-Rheological Properties of Bigels

“…Saturated fatty acids (SFAs) and trans fatty acids (TFAs) are commonly used in a broad variety of food products consumed all over the world, such as cookies, cakes, muffins, pizza dough [ 1 , 2 ], chocolate, margarine, cream cheese [ 3 ], and meat products [ 4 ]. Nonetheless, there are ongoing concerns about the potential adverse health risks associated with consuming these types of fats [ 5 ].…”

Current Progresses on Monochloropropane Diol Esters in 2018–2019 and Their Future Research Trends

“…Besides the indirect analytical method discussed above, there is another possible analytical method reported in 2019, which was a rapid determination of total MCPD esters in oil samples using a Fourier transform infrared (FTIR) spectrometer coupled with chemometric approaches. 7 Oils containing MCPD esters were measured with FTIR directly, and the spectra were normalized with standard normal variate (SNV) and analyzed with different regression models [partial least squares (PLS) regression, artificial neural network, average artificial neural network, random forest, cubist models and the combination model comprised of all five models]. The LOQ of the FTIR method was 5 ppm, and five peaks were selected as the major variables contributing to the existence of MCPD esters in oil samples.…”