Recent advances in modeling vibrational spectra of food adulterants – Theoretical simulation of IR and NIR bands of melamine

Food safety may be one of the major concerns of the global society in the forthcoming decades. Analytical vibrational spectroscopy is expected to become a major tool used for controlling the food quality at every stage of its production, storage and delivery. Near-infrared and infrared spectroscopy have rapidly been evolving in analytical applications over the last decades with strong hyphenation to numerical and statistical methods of analysis of complex data, which are known as chemometrics. Analytical spectroscopy has reached a remarkable value for both industrial and institutional laboratories nowadays. However, the routinely used methods of analysis do not attempt to interpret the analysed spectral information in physicochemical sense. Therefore, analytical routines seldom take advantage of the molecular background underlying the properties of analysed sample. In the present article, we review the most recent accomplishments that evidence the progress which may be achieved when that background becomes actually available. We focus on the example of infrared and near-infrared spectra simulation applied to melamine, one of the most infamous food adulterant. This sheds light on the correspondences between infrared and near-infrared region observed earlier in the analytical papers dealing with detection and quantification of melamine in food products.