DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin

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.

Amide I Band Analysis Applied to Vibrational Micro-Spectroscopies of Gingival Crevicular Fluid Samples for Orthodontic Treatment Monitoring

Vibrational micro-spectroscopies were applied to investigate the gingival crevicular fluid (GCF) for monitoring orthodontic treatment with fixed appliances. The GCF samples were investigated using Fourier transform infrared, Raman, and surface-enhanced Raman micro-spectroscopies. The GCF spectra collected at different times of orthodontic tooth movement were used to characterize the biochemical changes occurring during the treatment. We examined the amide I band region by means of deconvolution analysis using Gaussian–Lorentzian curves for infrared spectra and Lorentzian curves for Raman spectra. This analysis allowed us to evidence the contribution of the different subcomponents of the amide I band and the changes occurring during orthodontic treatment. These changes can be ascribed to modifications in the secondary structure of protein content and could contribute to make vibrational spectroscopies a useful tool for monitoring the individual patient’s response to orthodontic force application.

Powder bed selective laser process (sintering/melting) applied to tailored calcium phosphate-based powders

This paper focuses on the tailoring of calcium phosphate powders for their use as powder bed selective laser process feedstock. Hydroxyapatite and chlorapatite were used as starting powders for the preparation of different blends through the addition of graphite as a laser absorptance additive. A methodical study was conducted to compare the processing windows of the blends containing different amounts of graphite through the laser patterning of circular samples. It was found that the addition of graphite increases the process window of the powder blends being the powder without additive non processable. Hydroxyapatite showed a clear phase transition (decreased when using higher volumetric energy density) into other calcium phosphate phases while chlorapatite was demonstrated to be thermally stable during the whole process (examined through X-ray diffraction and vibrational spectroscopies). In parallel, the study evaluating the powder blend composed of hydroxyapatite and graphite for the production of solid and complex parts was carried out although it required long printing times. The productivity of the process was improved by modification of printing parameters. Then, a series of solid samples were produced for the analysis of the microstructure and mechanical properties. High interconnected porosity was observed in the samples which could improve the bioactivity of the bioceramic scaffolds. A post-treatment of the parts increased their proportion in the hydroxyapatite phase and their mechanical properties. These results are expected to contribute to the application of powder bed selective laser processing of calcium phosphates powders toward bone tissue engineering.

Exploring the potential of molecular spectroscopy for the detection of post-translational modifications of a stressed biopharmaceutical protein

Background: Proteins are biomolecules that consist of sequences of amino acids (primary structure) which can further interact and cause the backbone to fold into more complex structures (secondary and tertiary structures). Any chemical alterations of the molecules after the translation of the messenger RNA code into a protein primary sequence are known as post-translational modifications (PTMs). PTMs may affect the protein’s functionality; thus it is necessary to identify them. PTMs of particular interest to the pharmaceutical industry include deamidation, oxidation, deglycosylation and isomerization, which may occur due to environmental stressors. However, they have proved challenging to identify quickly. Electronic and vibrational spectroscopies have proved valuable tools for studying higher-order structure and stability of proteins. Materials & Methods: In this work, circular dichroism (CD), infrared absorbance (IR) and Raman spectroscopies were applied to characterize antibody (mAb NIP 228) PTMs as a result of different stressors. Mass spectrometry was used to confirm the identity of modifications including the targeted ones. Room temperature CD showed that the secondary structure was the same after all treatments, and temperature-controlled CD showed how protein stability was affected by modifications. Both Raman and IR analysis detected small differences between the reference and deglycosylated proteins, and clearly indicated the presence of other PTMs. Conclusion: This work required some novel computational approaches to pre–process Raman and IR spectra and a review of the band assignments for proteins existing in the literature.

Free Vibrations of Anisotropic Nano-Objects with Rounded or Sharp Corners

An extension of the Rayleigh–Ritz variational method to objects with superquadric and superellipsoid shapes and cylinders with cross-sections delimited by a superellipse is presented. It enables the quick calculation of the frequencies and displacements for shapes commonly observed in nano-objects. Original smooth shape variations between objects with plane, convex, and concave faces are presented. The validity of frequently used isotropic approximations for experimentally relevant vibrations is discussed. This extension is expected to facilitate the assignment of features observed with vibrational spectroscopies, in particular in the case of single-nanoparticle measurements.

The Combination of Vibrational Spectroscopy and Chemometrics for Analysis of Milk Products Adulteration

Milk products obtained from cow, goat, buffalo, sheep, and camel as well as fermented forms such as cheese, yogurt, kefir, and butter are in a category of the most nutritious foods due to their high contents of high protein contributing to total daily energy intake. For certain reasons, high price milk products may be adulterated with low-quality ones or with foreign substances such as melamine and formalin which are added into them; therefore, a comprehensive review on analytical methods capable of detecting milk adulteration is needed. The objective of this narrative review is to highlight the use of vibrational spectroscopies (near infrared, mid infrared, and Raman) combined with multivariate analysis for authentication of milk products. Articles, conference reports, and abstracts from several databases including Scopus, PubMed, Web of Science, and Google Scholar were used in this review. By selecting the correct conditions (spectral treatment, normal versus derivative spectra at wavenumbers region, and chemometrics techniques), vibrational spectroscopy is a rapid and powerful analytical technique for detection of milk adulteration. This review can give comprehensive information for selecting vibrational spectroscopic methods combined with chemometrics techniques for screening the adulteration practice of milk products.