A Laboratory Computational Study for the Detection of Acrylamide in Coffee and Chips Products Using FTIR and DFT
DOI:
https://doi.org/10.37375/yjmt8f83Keywords:
Coffee, Chips, Acrylamide, FTIR, DFT Simulation.Abstract
The present study utilizes Fourier-transform infrared spectroscopy (FTIR) and density functional theory (DFT) to demonstrate that a range of products contain significant acrylamide components. The products under consideration are Tora Bika from Indonesia, Mokate from Poland, Chips box from Libya, as well as Averroes and Liz from Egypt. The analysis revealed the presence of acrylamide in all of the products, as indicated by the positive results for functional groups. However, the majority of the samples yielded negative results, indicating the absence of all the required groups. Samples containing the C-N functional group exhibited positive results for acrylamide, with samples C-2, C-10, P-1, P-2, and P-5 demonstrating positive signals. The computational results for acrylamide demonstrated a wavelength of 212.45 nanometers (nm), suggesting the presence of high energy due to the application of heat. Prior to the application of heat, the wavelengths of caffeine and amylose were measured to be 298.74 nm and 778.3 nm, respectively. Subsequent to the application of heat, the impact of acrylamide on the extinction coefficient of caffeine and amylose was examined, exhibiting a shift from 298.74 to 274.56 nm and from 778.3 to 244.88 nm, respectively. This phenomenon is attributed to the heightened energy derived from the roasting and cooking processes conducted at elevated temperatures. The polar moment of caffeine and amylose underwent a substantial shift, changing from 3.43 to 6.76 Debye and 7.09 to 15.42 Debye. This phenomenon is indicative of an increase in the density of the caffeine-amylose complex with acrylamide, which also causes a change in color to darker shades due to the increased density and concentration of acrylamide as a complex.
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