This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin are determined. It is shown that theoretical studies of the structure and spectroscopic features of trichothecene molecules facilitate the development of methods for the detection and characterization of the metabolites.

The quality of food is one of the emergent points worldwide. Many microorganisms produce toxins that are harmful for human and animal health. In particular, mycotoxins from Fusarium fungi are strictly controlled in cereals. Simple and robust biosensors are necessary for ‘in field’ control of the crops and processed products. Nucleic acid-based sensors (aptasensors) offer a new era of point-of-care devices with excellent stability and limits of detection for a variety of analytes. Here we report the development of a surface-enhanced Raman spectroscopy (SERS)-based aptasensor for the detection of T-2 and deoxynivalenol in wheat grains. The aptasensor was able to detect as low as 0.17% of pathogen fungi in the wheat grains. The portable devices, inexpensive SERS substrate, and short analysis time encourage further implementation of the aptasensors outside of highly equipped laboratories.

At present, one of the critical problems in agriculture is the identification of cereals, including oats, infected by Fusarium spp. genus fungi. Timely diagnostics can prevent the further disease spread and help to identify the already stored infected grains. In this regard, the aim of this work is to develop the spectroscopic approaches that determine the infected grains. As an object of the investigation the “Zalp” cultivar oat, both healthy and infected grains of the 2020 harvest were chosen. The spectroscopic diagnostics included FTIR in the mid-IR region, Raman, and luminescence methods. Combination of chemometric tools with FTIR and Raman spectroscopy allowed obtaining approaches based on identified characteristic spectral features which may be used as infection markers. These approaches make it possible to detect the infection on the grain husk. The carotenoid type fungi pigment was identified within the resonance conditions of Raman scattering excitation. The luminescence study of infected oat husk revealed the presence of characteristic chlorophyll α peak which is absent in healthy grain husk.

Identification of specific mycotoxins p. Fusarium contained in infected winter wheat seeds can be achieved by visually recognizing their distinctive phenotypic species. The visual identification (ID) of species is subjective and usually requires significant taxonomic knowledge. Methods for the determination of various types of mycotoxins of the p. Fusarium are laborious and require the use of chemical invasive research methods. In this research, we investigate the possibility of using Raman spectroscopy (RS) as a tag-free, non-invasive and non-destructive analytical method for the rapid and accurate identification of p. Fusarium. Varieties of the r. Fusarium can produce mycotoxins that directly affect the DNA, RNA and chemical structure of infected seeds. Analysis of spectra by RS methods and chemometric analysis allows the identification of healthy, infected and contaminated seeds of winter wheat with varieties of mycotoxins p. Fusarium. Raman seed analysis provides accurate identification of p. Fusarium in 96% of samples. In addition, we present data on the identification of carbohydrates, proteins, fiber and other nutrients contaminated with p. Fusarium seeds obtained using spectroscopic signatures. These results demonstrate that RS enables rapid, accurate and non-invasive screening of seed phytosanitary status.

Anhydrofusarubin is a naphthoquinone pigment synthesized by a number of Fusarium genus fungi. Being a biologically active substance, it demonstrates promising antibiotic properties and rather good hypothetical effectiveness against certain types of cancer. In this regard, an important task arises to study the structural properties and spectral manifestation of Anhydrofusarubin in order to identify and characterize this substance in terms of synthesis and application purposes. In this regard, the aim of the article was to study the structure of the Anhydrofusarubin molecule and its structure-property correlation. The density functional theory was used to investigate the optical properties and stability of the molecular structures. The computational results obtained with B3LYP and wb97XD exchange correlation functionals and the triple zeta basis sets were compared with available experimental data. In addition to the ground state structure, a tautomer with slightly higher energy (by 0.78–0.9 kcal/mol) and a relatively small potential barrier was found. Also, the investigation of flexibility of the pyran ring reveals the presence of two conformational enantiomer forms, being in good agreement with the recent experimental data on the crystal structure. The vibrational and UV-visible absorption spectra were simulated and interpreted.

In connection with the constant growth of demand for high-quality food products, there is a need to develop effective methods for storing agricultural products, and the registration and predicting infection in the early stages. The studying of the physical properties of infected plants and seeds has fundamental importance for determining crop losses, conducting a survey of diseases, and assessing the effectiveness of their control (assessment of the resistance of crops and varieties, the effect of fungicides, etc.). Presently, photoluminescent methods for diagnosing seeds in the ultraviolet and visible ranges have not been studied. For research, seeds of winter wheat were selected, and were infected with one of the most common and dangerous diseases for plants—fusarium. The research of luminescence was carried out based on a hardware–software complex consisting of a multifunctional spectrofluorometer “Fluorat-02-Panorama”, a computer with software “Panorama Pro” installed, and an external camera for the samples under study. Spectra were obtained with a diagnostic range of winter wheat seeds of 220–400 nm. Based on the results obtained for winter wheat seeds, it is possible to further develop a method for determining the degree of fusarium infection.