A Laboratory Computational Study for the Detection of Acrylamide in Coffee and Chips Products Using FTIR and DFT

Ambraseys, N. N. (1988). Engineering seismology. Earthquake Engineering and Structural Dynamics, 17, 1–105.

Añón, M. C., & Márquez, G. (1986). Influence of reducing sugars and amino acids in the color development of fried potatoes. Journal of Food Science, 51, 157–160.

Assadi, M. H. N., et al. (2013). Theoretical study on copper's energetics and magnetism in TiO₂ polymorphs. Journal of Applied Physics, 113(23), 233913–233913-5.

Bhaskar, P. B., et al. (2010). Suppression of the vacuolar invertase gene prevents cold-induced sweetening in potato. Plant Physiology, 154(2), 939–948.

Boyaci-Gunduz, C. P. (2022). Acrylamide exposure of infants and toddlers through baby foods and current progress on regulations. Current Opinion in Food Science, 46, 100849.

Chang, Y., Zeng, X. Y., & Sung, W. (2020). Effect of chitooligosaccharide and different low molecular weight chitosans on the formation of acrylamide and 5-hydroxymethylfurfural in glucose/fructose-asparagine model systems. LWT – Food Science and Technology, 119, 108879.

Corrêa, C. L. O., Das Merces Penha, E., Dos Anjos, M. R., Pacheco, S., Freitas-Silva, O., Luna, A. S., & Gottschalk, L. M. F. (2021). Use of asparaginase for acrylamide mitigation in coffee and its influence on caffeine and chlorogenic acid content. Food Chemistry, 338, 128045.

Ecile, R. C., Delphine, L., Emilie, R., Carole, P., & Thierry, S. E. (2016). Mitigation strategies of acrylamide, furans, heterocyclic amines and browning during the Maillard reaction in foods. Food Research International, 90, 76–154.

Esposito, G., Marmo, G., & Sudarshan, G. (2004). From classical to quantum mechanics: An introduction to the formalism, foundations and applications. Cambridge University Press.

Griffiths, P., & de Hasseth, J. A. (2007). Fourier transform infrared spectrometry (2nd ed.). Wiley-Blackwell.

Grimme, S. (2004). Accurate description of van der Waals complexes by density functional theory including empirical corrections. Journal of Computational Chemistry, 25(12), 1463–1473.

Grimme, S. (2006). Semiempirical hybrid density functional with perturbative second-order correlation. Journal of Chemical Physics, 124(3), 034108.

Hardin, B. O., & Drnevich, V. P. (1972). Shear modulus and damping in soils: Design equations and curves. Journal of the Soil Mechanics and Foundations Division (ASCE), 98(SM7), 667–692.

Hsin-Chieh Kung, et al. (2024). Insights into acrylamide and furanic compounds in coffee with a focus on roasting methods and additives. Food Chemistry, 192.

Hu, G., Peng, X., Gao, Y., Huang, Y., Li, X., Su, H., & Qiu, M. (2020). Effect of roasting degree of coffee beans on sensory evaluation from the perspective of major chemical ingredients. Food Chemistry, 331, 127329.

Hu, G. L., Wang, X., Zhang, L., & Qiu, M. H. (2019). The sources and mechanisms of bioactive ingredients in coffee. Food & Function, 10, 3113–3126.

Krishnan, K. M. (2021). Principles of materials characterization and metrology (Paperback ed.). Oxford University Press.

Kučera, L., Papoušek, R., Kurka, O., Barták, P., & Bednář, P. (2016). Study of composition of espresso coffee prepared from various roast degrees of Coffea arabica L. coffee beans. Food Chemistry, 199, 727–735.

Lewars, E. G. (2010). Computational chemistry: Introduction to the theory and applications of molecular and quantum mechanics. Springer.

Mogol, B. A., & Gökmen, V. (2016). Thermal process contaminants: Acrylamide, chloropropanols and furan. Current Opinion in Food Science, 7, 86–92.

Natelson, D., Willet, R. L., West, K. W., & Pfeiffer, L. N. (2000). Applied Physics Letters, 77, 1991.

Pedreschi, F., et al. (2016). Quality evaluation and control of potato chips. In Computer vision technology for food quality evaluation (2nd ed., pp. 591–613).

Rai-Choudhury, P. (Ed.). (1997). SPIE handbook of microlithography, micromachining and microfabrication (Vol. 1, pp. 139–250). SPIE.

Schouten, M. A., Tappi, S., & Romani, S. (2020). Acrylamide in coffee: Formation and possible mitigation strategies—A review. Critical Reviews in Food Science and Nutrition, 60, 3807–3821.

Soares, C. M. D., Alves, R. C., & Oliveira, M. B. P. P. (2015). Factors affecting acrylamide levels in coffee beverages. In Coffee in health and disease prevention (pp. 217–224). Academic Press.

Strocchi, G., et al. (2022). Acrylamide in coffee: What is known and what still needs to be explored: A review.

Tareke, E., Rydberg, P., Karlsson, P., et al. (2002). Analysis of acrylamide, a carcinogen formed in heated foodstuffs. Journal of Agricultural and Food Chemistry, 50(17), 4998–5006.

Tassew, A. A., Yadessa, G. B., Bote, A. D., & Obso, T. K. (2021). Influence of location, elevation gradients, processing methods, and soil quality on coffee quality. Heliyon, 7, e7790.

Tkatchenko, A., & Scheffler, M. (2009). Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters, 102(7), 073005.

Toci, A. T., Azevedo, D. A., & Farah, A. (2020). Effect of roasting speed on the volatile composition of coffees. Food Research International, 137, 109546.

Tucker, G., & Featherstone, S. (2010). Essentials of thermal processing. Wiley-Blackwell.

Van Mourik, T., & Gdanitz, R. J. (2002). A critical note on density functional theory studies on rare-gas dimers. Journal of Chemical Physics, 116(22), 9620–9623.

Vasconcelos not in this batch.

Vignale, G., & Rasolt, M. (1987). Density-functional theory in strong magnetic fields. Physical Review Letters, 59(20), 2360–2363.

Vignoli, J. A., Viegas, M. C., Bassoli, D. G., & Benassi, M. D. T. (2014). Roasting process affects differently the bioactive compounds and antioxidant activity of arabica and robusta coffees. Food Research International, 61, 279–285.

Von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., & Sebastiani, D. (2004). Optimization of effective atom-centered potentials for London dispersion forces in density functional theory. Physical Review Letters, 93(15), 153004.

Vondrášek, J., Bendová, L., Klusák, V., & Hobza, P. (2005). Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues. Journal of the American Chemical Society, 127(8), 2615–2619.

Worku, M., Astatkie, T., & Boeckx, P. (2023). Shade and postharvest processing effects on arabica coffee quality and biochemical composition. Journal of Food Composition and Analysis, 115, 105027.

Zimmerli, U., Parrinello, M., & Koumoutsakos, P. (2004). Dispersion corrections to density functionals for water aromatic interactions. Journal of Chemical Physics, 120(6), 2693–2699.

Z. Alsafra, et al. (2023). Characterizing the formation of process contaminants during coffee roasting by multivariate statistical analysis.