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This paper describes the formation of "sandwich" wulfenite. Banded wulfenite from the Ojuela Mine, Mapimí, Durango, Mexico, have been found since 2017, but an explanation for the band formation has not been provided. X-ray diffraction (XRD) showed the wulfenite to have a tetragonal unit cell of a = 5.4374(1), c = 12.1123(7) Å. The Raman spectrum was dominated by ν1 (Ag) around 870 cm-1, while the weak shoulder at 859 cm-1 represents the strain activated ν1 (Bu) infrared (IR) band. Two ν2 modes were observed at 318 cm-1 (Ag) and 351 cm-1 (Bg). For the ν3(Eg), the band at 768 cm-1 was assigned to the Bg symmetric mode and the 745 cm-1 band to the Eg vibration. The IR spectrum showed two strong bands at 835 and 779 cm-1 corresponding to v3 modes and a very weak one at 496 cm-1. SEM-EDX (scanning electron microscopy - energy dispersive X-ray analysis) showed that the band does not extend into the main crystal but is limited to the surface as secondary growth. The main thick tabular crystal was dominated by {001}, {110}, and {111}. The {001} surfaces of the wulfenite crystals showed evidence of later dissolution, which may have been part of the source material for this secondary crystallization. The chemical composition of the main wulfenite crystal proved only minor substitution of W for Mo. Contrastingly, a much higher number of substitutions by V, As, and W for Mo - as well as Ca, Fe, Zn, Cu, and Al for Pb - was observed in the secondary band, indicating a change in the fluid composition from which the band crystallized compared to the original wulfenite. Changes in lattice parameters of the secondary wulfenite crystals and the energy involved in nucleation on the surface of the original wulfenite as well as the different bonds exposed on different faces favored the formation of the band on only {110}. [ABSTRACT FROM AUTHOR]

• FT-IR perform semi quantification of intracellular polymers and determine their type without any prior purification. • Statistical methods enabled scientist to propose a new tool to identify an unknown sample and quantify it to some extent. • FTIR single analysis can determine: 1) PHA presence, 2) type of PHA (scl or mcl-PHA), 3) quantity of PHA. FT-IR spectroscopy is a non-destructive testing technique that requires minimal sample preparation time and allows the rapid characterization of structural features of complex, polymeric material. This technique has been frequently used in the past for the detection of PHA (Polyhydroxyalkanoates) but rarely for their quantification. In this work, by using cluster and discriminant statistical analysis of FT-IR data, different models are proposed for rapid identification of PHA monomers produced under different growth conditions by bacterial strains, and for their semi quantification. The results on the ability to produce large amounts of PHA (of 21 strains) in different environmental conditions of medium, substrates and deficiency of nutrients are presented. The spectral data analysis gives qualitative and semi quantitative information about the PHA produced in the samples. Models are proposed to test a large number of cultural conditions of strains and substrates in the field of screening and for identifying best conditions of PHA production in lab scale bioreactor and on industrial scale. [ABSTRACT FROM AUTHOR]

This work presents a detailed excipient compatibility study of the Ketoconazole-Fumaric acid (KET-FUM) co-crystal, which might be a good alternative to Ketoconazole in the oral treatment of antifungal infections, due to its substantially higher aqueous solubility. Physical mixtures of the co-crystal with hydroxypropyl-methyl cellulose K4M (HPMC), corn starch (CSt), silicon dioxide (SiO2), lactose monohydrate (Lact), talc, polyvinyl-pyrrolidone K90 (PVP) and magnesium stearate (MgSt) were prepared in a 1:1 (w:w) ratio and analyzed by thermal analysis (DSC/TG), powder X-ray diffraction, Fourier transform infrared spectroscopy (FT-IR) and Karl Fischer titration. Compatibility assessment was systematically evaluated using the above complementary techniques on the mixtures after preparation as well as after two storage conditions (12 months at ambient conditions and 3 months at elevated temperature and relative humidity (40 °C/75% RH). The solid-state compatibility of the co-crystal was confirmed with HPMC, Lact, CSt, SiO2, while in the case of MgSt and PVP possible interactions were identified. The co-crystal interaction with MgSt is heating induced, as evidenced by DSC alone. In the case of PVP, both DSC and FT-IR indicated possible hydrogen-bonding in the amorphous phase. The solid-state compatibility results evidence the potential of the KET-FUM co-crystal to be developed as an oral drug. Moreover, our study reinforces the applicability of the binary mixture approach designed for APIs and salt-based formulations to be used in the case of co-crystals, in order to assess their pharmaceutical developability. [ABSTRACT FROM AUTHOR]

Background The marine environment, with its rich biodiversity and nutrient-dense ecosystems, offers immense potential for discovering novel pharmaceutical products. Sargassum wightii  is a type of brown seaweed that is particularly abundant in sulfated polysaccharides and polyphenolic compounds. These compounds are renowned for their wide range of biological activities. The exploration of such marine resources is crucial for identifying new compounds that can be harnessed for pharmaceutical and nutraceutical applications. Aims and objectives The primary aim of this study is to explore the bioactive compounds present in S. wightii , with a specific focus on its polyphenolic content. Additionally, the study seeks to evaluate the antioxidant properties of the compound. By doing so, the research aims to contribute to the growing body of knowledge on marine bioresources and their potential health benefits. Methods S. wightii samples were collected from the Mandapam coastal region in Rameshwaram, India. The cleaned seaweed was transported to the laboratory, where it was further washed, shade-dried, and ground into a fine powder. The powdered seaweed was then subjected to extraction using four different solvents: n-hexane, dichloromethane, ethyl acetate, and methanol. Phytochemical analyses were conducted on these extracts to identify the presence of various bioactive compounds. The total phenolic content of the extracts was determined, and antioxidant activity was assessed using the phosphomolybdenum method. Functional groups present in the extracts were identified using Fourier Transform Infrared (FT-IR) spectroscopy. Results Among the solvents used, the methanol extract yielded the highest amount of crude extract. Phytochemical analysis revealed a variety of bioactive compounds, with the methanol extract showing a notable presence of polyphenols. The total phenolic content was measured at 1.25 ± 0.6 mg gallic acid equivalence (GAE)/g of extract. The antioxidant activity, assessed through the phosphomolybdenum method, demonstrated significant free radical scavenging capabilities with an IC50 (half maximal inhibitory concentration) value of 68.23 ± 3.5 μg/mL. FT-IR spectroscopy confirmed the presence of functional groups characteristic of polyphenols and other bioactive compounds. Conclusion The study highlights the significant potential of S. wightii as a source of bioactive compounds with substantial antioxidant properties. These findings emphasize the importance of marine algae in the development of pharmaceutical and nutraceutical products, showcasing S. wightii's promising role in health-related applications., Competing Interests: Human subjects: All authors have confirmed that this study did not involve human participants or tissue. Animal subjects: All authors have confirmed that this study did not involve animal subjects or tissue. Conflicts of interest: In compliance with the ICMJE uniform disclosure form, all authors declare the following: Payment/services info: All authors have declared that no financial support was received from any organization for the submitted work. Financial relationships: All authors have declared that they have no financial relationships at present or within the previous three years with any organizations that might have an interest in the submitted work. Other relationships: All authors have declared that there are no other relationships or activities that could appear to have influenced the submitted work., (Copyright © 2024, Selvaraj et al.)

Catalysts with V 2 O 5 , WO 3 and V 2 O 5 -WO 3 dispersed over TiO 2 were synthesized using sol-gel technique and thoroughly characterized by various techniques. The catalysts were evaluated for degradation of ortho-dichloro benzene (o-DCB) in air/helium, a representative probe molecule for polychlorinated dibenzo-para-dioxin and polychlorinated dibenzofuran by employing in situ Fourier-transform infrared spectroscopy (FT-IR spectroscopy). Different intermediate species formed on the surface of the TiO 2 supported catalysts through of interaction of sorbate molecules with the lattice and/or gaseous oxygen were investigated in detail. Analysis of vibrational bands, observed during sorption of o-DCB and o-DCB-air mixture as a function of temperature over these catalysts, delineated the role of surface intermediate species such as phenolate, enolates, maleates, carboxylates, carbonates in mineralization of o-DCB. Nature and stability of intermediate species, found to be different over these catalysts, were able to elucidate the catalytic activity trend., (© 2024 Wiley-VCH GmbH.)

This study aims to assess the litter ingestion in some demersal elasmobranchs, combining a classical gastro-intestinal tract (GIT) analysis with a procedure methodology to reduce airborne fibers contamination. In order to prevent the overestimation of litter ingestion, we applied severe mitigation measures to avoid airborne contamination during the analyses, integrating a new approach for the correction of estimates of fibers abundance using control procedure. In this study, we assessed the anthropogenic litter ingestion in four elasmobranch species from the southern Tyrrhenian Sea: Scyliorhinus canicula (n = 27), Etmopterus spinax (n = 16), Galeus melastomus (n = 12), and Raja clavata (n = 6). The GIT of each specimen was analyzed by visual sorting and the polymers identified by Fourier transform infrared spectroscopy technique. Overall, 19 litter particles were found in the GIT of 13 demersal elasmobranchs (%O = 21) and for the first time, evidence of litter ingestion by R. clavata in Mediterranean waters was also reported. In G. melastomus and R. clavata all anthropogenic particles were plastics, whereas in S. canicula other litter categories were also found. No litter ingestion was instead observed in E. spinax. More than 50% of litter particles belonged to microlitter category (

Recently a species of Pseudanabaena was identified as the dominant photosynthetic organism during a bloom event in a high pH (pH ∼11.4), radioactive spent nuclear fuel pond (SNFP) at the Sellafield Ltd., United Kingdom facility. The metabolic response of a laboratory culture containing the cyanobacterium Pseudanabaena catenata, a relative of the major photosynthetic microorganism found in the SNFP, to X-ray irradiation was studied to identify potential survival strategies used to support colonization of radioactive environments. Growth was monitored and the metabolic fingerprints of the cultures, during irradiation and throughout the post-irradiation recovery period, were determined using Fourier transform infrared (FT-IR) spectroscopy. A dose of 95 Gy delivered over 5 days did not significantly affect growth of P. catenata, as determined by turbidity measurements and cell counts. Multivariate statistical analysis of the FT-IR spectral data revealed metabolic variation during the post-irradiation recovery period, with increased polysaccharide and decreased amide spectral intensities. Increases in polysaccharides were confirmed by complementary analytical methods including total carbohydrate assays and calcofluor white staining. This observed increased production of polysaccharides is of significance, since this could have an impact on the fate of the radionuclide inventory in the pond via biosorption of cationic radionuclides, and may also impact on downstream processes through biofilm formation and biofouling.

Comparative performance of epicotyl-, hypocotyl-, and cotyledonary (Cot) explants for direct organogenesis was evaluated with best response on BAP (3.5 mg/l) + NAA (0.5 mg/l) supplemented MS medium for Cot explants. This differential behaviour can be attributed to diversity and concentration of phytohormone(s), signal phenolics and other compounds. This study identifies the spatio-specific variabilities of these compounds leading to emergence of multiple shoots from explant’s injured regions indicated by formation of foamy-white exudate, ‘matrix’. Topographically, matrix appeared amorphous containing granulation. Further, FT-IR spectra indicated possible presence of woundinduced sugars and phytohormones. Likewise, LC-MS study revealed presence of diverse sugars, phytohormone (PH)/ PH-like and signal compounds. This study illustrates possible interactive roles played by spatial co-localization of these compounds at wounded cut ends of explants for multiple in vitro shoot organogenesis. This study put-forth a novel concept of localized occurrence of multiple primary and secondary metabolites at cut/wounded ends of citrus explants which led to emergence of multiple shoots. These results are promising and could serve the basis for further investigations on various other citrus species for diversity and quantity of various metabolites during in vitro cultivation.

The study of crystal structures based on complexes containing purine nucleobases is a significant research subject, mainly regarding the diagnosis and treatment of some diseases and the investigation of genetic mutations and biochemical structures in life sciences. We have obtained and characterized a new dinuclear ruthenium(III) complex based on guanine with the formula [{Ru(µ-Cl)(µ-gua)}2Cl4]·2H2O (1) (gua = guanine). 1 was characterized by means of Fourier transform infrared spectroscopy (FT–IR), scanning electron microscopy and energy dispersive X-ray analysis (SEM–EDX), single-crystal X-ray diffraction (XRD), Hirshfeld surface analysis and cyclic voltammetry (CV). The study of its electrochemical properties allowed us to investigate the presence of guanine molecules when linked to the ruthenium(III) ion in 1. The well-resolved voltammetric response together with the reliability and stability achieved through 1 could provide a step forward to developing new ruthenium-based platforms, devices and modified electrodes adequate to study this purine nucleobase.

There are wide range of biopolymers synthesized by diverse group of bacteria, among them intracellular polyhydroxyalkanoates (PHA) is on the priority list based on its higher level of uses and extensive studies on the processes involved in its biosynthesis. This study focused on screening of indigenous bacterial strains for PHA production. Twenty-six different indigenous bacterial strains have been inventoried and exploited for biopolymer production. The screened bacteria stained bluish-black to purple colonies upon staining with Sudan Black B indicating their potency for PHA production. The inclusion bodies produced strong orange fluorescence with staining by Nile Blue A which were further confirmed by microscopic examinations. The size distribution of PHA granules ranged from 0.5 to 1.0 ìm with the mean value of 0.5 ± 0.06 ìm. Out of 26 strains, Bacillus sp. Strain-6 and Pseudomonas sp. Strain-16 has been recognized as a potential candidate for biopolymer production and further identified through 16S rRNA gene analyses. The PHA yield of the two potent bacterial isolates being 0.84 and 1.12 g/L, and recorded 55.4 and 71.1% yield of PHA in cell dry weight (CDW), respectively. FT-IR Spectroscopic analysis of biopolymer produced by the two strains revealed two main absorptions peaks at C–H and carbonyl stretching bands characteristic to PHA. The H1 and C13 NMR spectra confirmed the presence of -CH- group in PHA extracted from the two strains.

Corneal collagen cross-linking (CXL) with riboflavin and UVA light is a therapeutic procedure to restore the mechanical stability of corneal tissue. The treatment method applies to pathological tissue changes, such as keratoconus. It induces the photochemical formation of new collagen cross-links. Although therapeutic effects are indisputable, the exact molecular process of CXL and how cross-links are formed is still unclear. In this work, Fouriertransform infrared (FT-IR) spectroscopy is used to investigate the cross-linking process. For that purpose, in-situ experiments with porcine corneas are carried out using attenuated total reflection (ATR) spectroscopy. Furthermore, IR micro-spectroscopic imaging in transmission mode is used to investigate thin tissue sections of the cornea and initial approaches for the distinction of cross-linked and untreated tissue by IR microspectroscopic imaging were performed. Multivariate methods are applied to access changes that occur as a result of CXL. It is shown that spectral changes after cross-linking are caused predominantly by an increase of methyl- and methylene groups as well as primary and secondary amines. In addition, a decrease of carbonyl groups could be observed.

Abstract Background Gallstones have conventionally been classified by gross inspection into 4 categories: cholesterol gallstones, black pigment (calcium bilirubinate) gallstones, brown gallstones, and mixed gallstones that contain both cholesterol and calcium bilirubinate. Classification using Fourier-transform infrared (FT-IR) spectroscopy supplements gross inspection; however, the issue of ambiguity in gallstone classification has not been fully addressed to date. Methods Twenty-six gallstones obtained after surgical gallbladder removal were examined using FT-IR spectroscopy and digital photography, and classified into 6 gallstone groups according to characteristic FT-IR absorption bands. Results FT-IR spectra of nine gallstones matched well with that of pure cholesterol, and the gallstones were thus classified as cholesterol stones. Twelve gallstones were classified as calcium bilirubinate stones as they showed characteristic absorption bands of calcium bilirubinate. However, the FT-IR spectra of these gallstones always showed a broad absorption band of bound water at 3600–2400 cm− 1. The other five gallstones were classified as mixed stones with combinations of cholesterol, calcium bilirubinate, and calcium carbonate. Conclusion FT-IR spectroscopy is a powerful and convenient method for gallstone classification. Nevertheless, one should take serious note of the superposition of FT-IR absorption bands of different chemical components of gallstones including that of bound water.

Among group of bacteria screened for exopolymer production, Bacillus species DAS10-1 producing exopolysaccharide was detected. The bacterial strain was isolated from indoor air of Dammam slaughterhouse, in KSA and identified based on 16S rRNA gene sequencing. Phylogenetic analysis revealed its closeness to Bacillus mojavensis. In comparison with static culture, shake culture recorded 27.9-fold increase. FT-IR Spectroscopy showed sharp bands at 3415.6, 2942.1, 1646.5, 1183.1 and 1111.8 cm-1 that are typical for carbohydrate. Furthermore, strong absorbance in 1200-950 cm”1 indicated polysaccharide nature of the polymer. Result of GPC indicated that weight average (Mw), number average (Mn) and size average molecular weight (Mz) for EPS polymer were 1151Da, 987Da and 1302Da, respectively. Maximum EPS yield (5.62 mg/mg) was reported during growth on M3 medium supplemented with C:N ratio of 4:1 for sucrose and ammonium sulfate, respectively. Supplementation of medium with trace element solution-I resulted in remarkable decrease in EPS yield (1.62 mg/mg). Maximum EPS production (63.02 mg/mg) was recorded during growth on synthetic medium M3 in presence of 20 g/L sucrose. Successful use of the agro-industrial carbon source date syrup or DEPS rather than sucrose might significantly lower process economy and increase promises for production of EPS on industrial scale.

• Stress tolerant S. cerevisiae strains are required in industrial ethanol production. • More osmo- and ethanol tolerant S. cerevisiae was obtained through adaptation. • Adapted strain stored more carbohydrate, produced more ethanol than wild strain. • Adapted strain is more osmo- and ethanol tolerant with higher ethanol productivity • FTIR has valuable advantages for the whole cell analysis of S. cerevisiae. During ethanol fermentation, ethanol accumulates in the medium and becomes a significant stress factor for yeast. Trehalose and glycogen are major carbohydrate storages and presumably protect cells from such stress conditions. In this study, batch cultivations of wild and adapted Saccharomyces cerevisiae were performed to evaluate the fermentation kinetics and carbohydrate storages, interrelatedly. Trehalose and glycogen were determined by both High Performance Liquid Chromatography (HPLC) and Fourier Transform-Infrared (FT-IR) spectroscopy for comparison. The obtained maximum trehalose and glycogen (7.5 and 10.5 %) contents of the adapted strain was remarkably higher compared to the wild strain (5 and 6.5 %). The adapted S. cerevisiae displayed an enhanced fermentation stresses coping ability resulting in a higher ethanol productivity (2.03 vs 1.65 g ethanol/h) as well as higher ethanol titer (7.7 vs 6.4 %). This study contributes to the understanding of the cellular response of S. cerevisiae cells to fermentation stresses in relation to culture history together with the evaluation of fermentation performance, as well as the process kinetics. This study also confirms that FT-IR spectroscopy of whole S. cerevisiae cells for determination of storage compounds without pretreatment has valuable advantages compared to HPLC with intensive sample handling. [ABSTRACT FROM AUTHOR]

Metal soaps are formed in paint layers thorough the reaction of metal ions of pigments and fatty acids of organic binders. In this study, micro-ATR-FTIR spectroscopic imaging was used to analyse the formation of lead soaps in oil-based paint layers in relation to their exposure to moisture sources. The investigations were carried out on authentic samples of complex stratigraphies from cold painted terracotta statues (Sacred Mount, Varallo, UNESCO) and different IR-active lead white pigments, organic materials, and lead soaps were discriminated. The saponification of selected paint layers was correlated to the conservation history, the manufacturing technique, and the build-up of layers. The presence of hydrophilic layers within the stratigraphy and their role as a further water source are discussed. Furthermore, the modifications experienced by lead-based pigments from the core of an intact grain of pigment towards the newly formed decay phases were investigated via a novel approach based on shift of the peak for the corresponding spectral bands and their integrated absorbance in the ATR-FTIR spectra. Qualitative information on the spatial distribution from the chemical images was combined with quantitative information on the peak shift to evaluate the different manufacture (lead carbonate, basic lead carbonate) or the extent of decay undergone by the lead-based pigments as a function of their grain size, contiguous layers, and moisture source. Similar results, having a high impact on heritage science and analytical chemistry, allow developing up-to-date conservation strategies by connecting an advanced knowledge of the materials to the social and conservation history of artefacts. [ABSTRACT FROM AUTHOR]

Corrosion inhibition performance of three sodium polyacrylates polymers was analyzed for carbon steel type OLC 45 in 0.5 M H2SO4 solution. Effectiveness of this polymers were investigated by potentiostatic and potentiodynamic polarization methods, electrochemical impedance spectroscopy (EIS), Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM) and metallurgical microscopy techniques. The polymers involved in this study are three sodium polyacrylates hydrophobically modified with linear and cyclododecyl and, respectively, dihexyl chain (NaPADD, NaPACDD and NaPADH). We assume that, these polymers prevent corrosion of metal electrodes by a protective process can be due to either the adsorption of inhibitor molecules building a protective film or achievement an insoluble complex. Results showed that these polymers accomplished a considerable inhibiting action on OLC 45 corrosion and act that a mixed corrosion inhibitors and it could be proved by the effects of polymers on the electrochemical properties of metal electrodes. The adsorption of the polymers on the electrodes surface obeys to the Langmuir isotherm model. The temperature influence on the corrosion behavior of the metal electrodes in 0.5M H2SO4 with and without the inhibitor at 800 ppm was analyzed in the temperature domain from 293 to 333 K. The negative value of thermodynamic parameter like Gibbs free energy of adsorption shows the spontaneity of adsorption process. The characterization by FT-IR and SEM confirms the adsorption of inhibitors and the formation of corrosion products on the working electrode surface. EIS and potentiodynamic polarization data were indicative its corrosion protection ability. The best inhibition of 97% gets at an inhibitor concentration of 800 ppm for NaPACDD. [ABSTRACT FROM AUTHOR]

This study aimed at a better understanding of the wood-water interaction, in particular the role of the hydroxyl accessibility during the humidity-dependent change in moisture content. Thin sections (80 µm) of never-dried Norway spruce sapwood that contained early- and latewood were used for the experiments. Sorption isotherm measurements confirmed the humidity-dependent moisture content changes and the effect of the first drying of the wood sections. Changes in hydroxyl accessibility were then determined by deuteration of the sections using deuterium oxide, followed by their re-protonation in water (H2O) vapor at different relative humidity: 15, 55 or 95%. The deuteration and re-protonation of the wood sections were quantified by dry mass changes as well as by changes in the OH and OD stretching vibrations in the Fourier transform infrared spectra. The results showed that the deuterated sections could be almost completely re-protonated in H2O vapor, nearly irrespective of the applied relative humidity. Therefore, changes in hydroxyl accessibility were not the driving force for the humidity-dependent changes in moisture content. However, a slow re-protonation rate at low relative humidity had to be considered. Nonetheless, a small quantity of OD groups persisted the re-protonation in H2O vapor and liquid H2O, which was not related to the drying of the wood. [ABSTRACT FROM AUTHOR]

Lignin preparations were obtained from harsh flax fiber and material exposed to an alkaline solution of sodium borohydride using the Bjerkman extraction method. Peaks of individual vibrations of all types of covalent bonds in the functional groups of the biopolymer were identified. The mechanism of lignin destruction induced by destabilization of the ether bond adjacent to the carbonyl being reduced in the propane link of the macromolecule was confirmed. Reduction of the carbonyl was accompanied by a doubling of the intensity of the absorption band of alkyl hydroxyls and a fourfold increase in the number of hydroxyaryl groups, which was indicative of the accumulation of structural units in the free phenolic form in the system. The dynamics of structural transformations were compared. The duration of serial-parallel processes of polymer reduction and destruction was estimated. [ABSTRACT FROM AUTHOR]

Common clays and especially mixed-layered or interstratified clay minerals are generally mixtures of predominantly clay mineral along with minor quantity of another clay mineral, wherein the ratio of the components will determine the resulting properties of these clay materials. This study focuses on IR spectroscopy and TG/DTA analysis and their contribution to the identification of clay minerals in two-component mixtures. Identifying clay minerals in such mixtures by means of thermal analysis is often complicated by the similarity of the thermal effects of the individual clay components. Similarity in thermal behavior is mainly connected with the origin, chemical variability and crystal structure of phyllosilicates. The main problem is overlapping thermal effects of clay minerals or thermal effects related to accessory minerals (calcite, quartz, etc.) on DTA curve. A similar problem also appears in the identification of mixed clay mineral structures by infrared spectroscopy. There are also more or less overlapping absorption bands in the infrared spectra for the mixtures of clay minerals. In this paper, the prepared clay mixtures were supposed to partially simulate the natural mixed clay structures and a minimum content of detectable minerals in clay mixtures were determined according to characteristic peaks on the DTA curves and absorption bands in FT-IR spectra. The results of both methods showed that kaolinite is the most reliable detectable mineral. The detection limit for thermal analysis corresponds to 3% mass kaolinite in admixture with chlorite or montmorillonite, and 1% mass kaolinite for both of these mixtures is based on IR spectroscopy. In case of montmorillonite and chlorite, the identification by FT-IR spectroscopy shows detection limit only 30% mass in contrast to TG/DTA with the detection limit of 5% mass for montmorillonite and 5% mass or 10% mass for chlorite. The obtained results can be effectively used to solve problems in identification of clay minerals in sedimentary rocks, which is very important for subsequent applications in geotechnical, geothermal, and mining activities. [ABSTRACT FROM AUTHOR]

A comparative study of coals of different ranks having different chemical structure and petrography would be desirable to gain an in-depth knowledge of Indian coals. Here, we report structural and petrographic analyses of three different coals: Coal A (coking coal), Coal B (semi-coking coal) and Coal C (non-coking coal) of Indian origin. The vitrinite reflectances of the three coals were measured to be 1.26, 1.38 and 0.46 for Coal A, Coal B and Coal C, respectively. Size fractionation (− 3.0 + 1.0 mm, − 1.0 + 0.5 mm and − 0.5 mm) followed by density gradient separation (1.2, 1.3, 1.4, 1.6, 1.8 g/cm3) were performed for all the coal samples to study mineral matter liberation and distribution of macerals in different density fractions. Petrographic analysis of different density fractions revealed a direct proportionality of vitrinite content to swelling properties. The highest free-swelling indices (7.5 and 6.5) were observed for 1.2 density fraction of Coal A and Coal B, respectively. Fourier transform infrared spectroscopy revealed crucial information relating the degree of aromaticity and aliphaticity with observed coking properties. Specifically, aromaticity (AR1) (CHar stretching/CHal stretching, (3000–3100 cm−1)/(2800–3000 cm−1) and mean reflectance (Ro in %) were found to have a strong positive linear correlation with each other, indicative of an increase in aromaticity with coal rank. [ABSTRACT FROM AUTHOR]

Egg-envelope, an acellular coat, surrounds the egg and is essential for vitellogenin incorporation. It also plays a pivotal role during fertilization and provides protection to the developing embryo. In the present study, scanning electron microscopy was used to elucidate the structural details of isolated egg-envelopes from the Indian freshwater murrel, Channa punctatus. Several pores and single micropyle were observed on outer surface, whereas inner layer indicated deposition of proteinaceous material. The constituent proteins of egg-envelope were further characterized by Fourier transform infrared (FT-IR) spectroscopy, and electrophoresis and mass-spectrometry (MALDI-TOF-MS/MS). The secondary structure of egg-envelope proteins showed the presence of antiparallel ß-pleated sheets and aromatic amino acids. These proteins resolved into two peptides (130 kDa and 68 kDa) under denaturing conditions, which exhibited glycoprotein nature. The peptide band with low molecular mass showed significant similarity with transmembrane protein, whereas peptide band with high molecular mass matched with choriogenin protein of other fishes. These results confirm that chorion is derived from precursor protein, Choriogenin, in murrel. Chemical composition of egg-envelope supports that chorion is responsible exchange material and chemical defence during embryogenesis. [ABSTRACT FROM AUTHOR]

The aim of the study was to investigate the effect of germination time on physical and cooking properties of chickpea grain, and physico-chemical, functional, pasting, rheological, structural and electrophoretic properties of chickpea flour. The study showed that with increase in germination time, L* and b* values, bulk density, cooking time and gruel solid loss of chickpea grain decreased significantly (p ≤ 0.05) whereas a* value, dry matter loss, swelling capacity and water-uptake ratio of chickpea grain increased significantly (p ≤ 0.05). Moisture, protein, crude fiber, ash and total carbohydrate of chickpea flour varied significantly (p ≤ 0.05) with germination time from 8.60 to 11.27%, 21.94 to 24.19%, 2.45 to 3.91%, 3.66 to 2.84%, 3.91 to 3.30% and 60.05 to 53.48%, respectively. Functional properties (oil absorption capacity, water absorption capacity and solubility index), antioxidant activity and total phenolic compound of chickpea flour increased significantly with increase in germination time. Increase in germination time showed significant decrease in tannins (232.57 to 67.61 mg TAE/100 g), phytic acid (1064.54–453.72 mg/100 g), pasting and thermal properties of chick pea flour. All the germinated chickpea flour samples showed pseudoplastic behaviour and their mechanical spectra showed weak gel like behaviour (G′ > G″). FT-IR spectroscopy of chickpea flour samples did not showed any variations in spectra but change in intensity of bands was observed. The SDS-PAGE of chickpea flour samples showed polypeptide subunit from 126 to 10 KDa with varied intensity of bands due to increase in germination time. The process of germination improved the nutritional profile, functional and cooking properties of chickpea grain and flour thereof and could enhance its utilization in development of functional food products. [ABSTRACT FROM AUTHOR]

In this research, polyurethane (PU)/tetraethyl orthosilicate (TEOS) composite was prepared via one-step polymerization method using different concentrations of TEOS in PU. The structural, optical and physical properties of PU composite were characterized by SEM imaging, FT-IR spectroscopy, water uptake, Raman spectroscopy and optical microscopy imaging of synthesized samples. The SEM results showed that by adding TEOS to the PU, the cell and window size of synthesized samples decreased. This result was also observed in the optical micrographs. The bonding characteristics of PU/TEOS composites were analyzed using Raman and FT-IR spectra. According to the FT-IR spectra, the degree of phase separation (DPS) and hydrogen bonding index, R, in 800 μl TEOS/PU had the highest R and DPS factors. By adding different concentrations of TEOS to PU, the apparent density decreased but the real density increased. The total, open and closed porosity of the synthesized samples were calculated. At low loading of TEOS in PU, the open porosity of the samples increased. The PU/TEOS composites may be promising candidates for absorbing sound. [ABSTRACT FROM AUTHOR]

The translation terminator Sup35p assembles into self-replicating fibrillar aggregates that are responsible for the [ PSI +] prion state. The Q/N-rich N-terminal domain together with the highly charged middle-domain (NM domain) drive the assembly of Sup35p into amyloid fibrils in vitro. NM domains are highly divergent among yeasts. The ability to convert to a prion form is however conserved among Sup35 orthologs. In particular, the Yarrowia lipolytica Sup35p stands out with an exceptionally high prion conversion rate. In the present work, we show that different Yarrowia lipolytica strains contain one of two Sup35p orthologs that differ by the number of repeats within their NM domain. The Y. lipolytica Sup35 proteins are able to assemble into amyloid fibrils. Contrary to S. cerevisiae Sup35p, fibrils made of full-length or NM domains of Y. lipolytica Sup35 proteins did not bind Thioflavin-T, a well-known marker of amyloid aggregates. • The assembly of Sup35p into amyloid fibrils is at the origin of the [ PSI +] prion in yeast. • Different Yarrowia lipolytica strains express one of two Sup35 orthologs that differ in their NM prion domains. • Y. lipolytica Sup35 proteins assemble into fibrils, but with much slower kinetics compared to S. cerevisiae Sup35p. • Y. lipolytica Sup35p fibrils are thioflavin T-negative but are of amyloid nature as judged by FT-IR spectroscopy. [ABSTRACT FROM AUTHOR]

This study deals with the influence of electron beam irradiation (EBI) on the wettability of Norway spruce surface samples. To evaluate this possible effect in detail, the changes in chemistry and wood structure were analysed using the methods of IR spectroscopy and Scanning Electron Microscopy (SEM). The surface wettability was determined by the contact angle measurement method. The results of infrared spectra show decreased relative numbers of available hydrophilic groups (e.g. hydroxyl and carbonyl groups) in the wood surfaces due to the electron beam irradiation. This behaviour is consistent with the values from the surface wettability measurements. Structural differences of the wood surfaces after electron beam irradiation were not detectable. Based on these findings pre-treatment of wood surfaces for industrial usages can be a potential field of application of this technology. [ABSTRACT FROM AUTHOR]

Major issues related to meat in our modern society are its authenticity and traceability. Meat consumers are facing problems related to addition of low value meat to high quality meat. The current study was designed to explore the potential of analytical method for the rapid detection and identification of meat. Meat of four species (beef, pork, chicken and turkey) were collected for the chemical (moisture content, ash content, crude fat and crude protein), quality (pH, color and drip loss) and spectral analysis through Fourier transform infrared spectroscopy (FT-IR). Pork meat showed highest crude protein (22.20%) and crude fat contents (5.85%). Highest pH (6.14) and drip loss (1.84%) was seen in turkey meat and pork meat, respectively. Spectral data collected from FT-IR spectroscopy was analyzed through principle component analysis and partial least square regression model. The FT-IR spectra obtained after absorption in infrared region explained that all the meat samples were different based on their OH, CH and CH2 stretching in bonds. The near infrared region around 2300-1400 cm-1 had maximum spectral information required for the discriminant investigations based on the pigments contained in different species of meat to the physicochemical characteristics (moisture, intramuscular fats and fatty acids). Coefficients of determination for calibration (R²C) and validation (R²V), root mean square errors of calibration (RMSEC) and root mean square error of prediction (RMSEP) for moisture, crude protein, crude fat, ash, pH, drip loss and color L*, a*, b* of different meat samples were measured. The color value b* developed strong prediction with R²C = 0.941 and R²V= 0.872. [ABSTRACT FROM AUTHOR]

Miniaturized Fourier transform infrared (FT-IR) spectrometers suffer from limited optical throughput due to their tiny aperture size. Therefore, coherent wideband sources with high brightness can provide an advantage over the wideband thermal radiation sources. However, the former ones are available based on pulsed operation. In this work, we present and study a miniaturized FT-IR spectrometer with pulsed light sources including chopped thermal source, semiconductor optical amplifier, Q-switched and femtosecond mode-locked laser sources. A system model for the FT-IR spectrometer system under a modulated input light source is presented. The model accounts for the relatively high scanning speed of the micro-electro-mechanical system (MEMS) interferometer. The signal-to-noise ratio of the spectrometer, due to the light source modulation, is calculated at different values of modulation repetition rate ranging from 20 Hz to 2 MHz, and duty cycle values ranging from 1% to 50%. An analytical expression for the worst-case repetition rate for the spectrometer system is derived. The model results are verified by experimental measurements showing good agreement with the theoretical expectations. Spectroscopic measurements for CO2 gas with pressure ranging from 300 mbar to 700 mbar are also performed using a high-repetition rate source, and the measured spectra agree with the simulation results demonstrating the utility of the spectrometer. [ABSTRACT FROM AUTHOR]

• MgCl 2 morphology depends on the activation procedure, either mechanical or chemical. • Far IR spectroscopy is sensitive to the extent of the exposed surfaces. • FT-IR of adsorbed CO probes MgCl 2 properties: weakly and strongly acidic Mg2+ sites. • Wulff's polyhedra are built on the base of surface Energy and Gibbs free energy. • Theoretical calculation predict several possible edges involving the (110) surface. The activation of MgCl 2 is an essential step for preparing performant Ziegler-Natta (ZN) catalysts for olefin polymerization, either by mechanical grinding of pristine MgCl 2 or by chemical conversion of a precursor. Depending on the adopted activation process, different nanostructures are obtained in terms of disorder and morphology, which in turn influence the overall catalytic performance. In this work, we focused on the morphology of δ-MgCl 2 nanoparticles (i.e. the relative extension of the exposed surfaces), by investigating with vibrational spectroscopies a series of mechanically and chemically activated MgCl 2 samples, and by building up a comprehensive set of model structures (both ordered and disordered) and relative surfaces in order to highlight nanosizing effects and achieve an accurate description of MgCl 2 particles at an atomistic level. We found that both mechanical and chemical activation promote the expression of MgCl 2 surfaces exposing strongly acidic Mg2+ sites, which are those mostly involved in the catalysis, together with an increase of inter-surfaces edges, which have been recently considered as the main responsible for the ZN catalysts stereo-selectivity. [ABSTRACT FROM AUTHOR]

This work aims at studying the effects of whey protein concentrate (WP) and egg white powder (EW) as structuring agents in double emulsions (W1/O/W2). A D-optimal design was developed considering the following factors: type (WP, EW) and concentration (0, 5, 10 g/100 mL) of protein used to gel the inner water phase (W1), W1 volume percentage (20%, 30%, and 40%) in primary emulsion (W1/O), and W1/O volume percentage (40, 50, 60%) in W1/O/W2. The 21 samples were investigated by FT-IR spectroscopy, which revealed different protein conformations depending on W1 and W1/O fractions, and a better interaction with oil of WP rather than EW. Highly significant (p < 0.001) multivariate models were computed for yield, rheological properties, and creaming stability of W1/O/W2, being W1 and W1/O the most influent factors. Protein type significantly affected W1/O/W2 rheology, revealing a better structuring ability of EW with respect to WP, resulting in higher apparent viscosity and consistency coefficient values. A W1/O/W2 optimized for maximum values of apparent viscosity, yield, and creaming stability was developed, composed of 10 g/100 mL EW in W1, 29% W1, and 60% W1/O, with an oil content of 42.6 mL/100 mL. The optimized emulsion gave results in good agreement with the predicted values, thus confirming the validity of the developed multivariate models for the design of double emulsions with desired features. [ABSTRACT FROM AUTHOR]

The complex [Cu(hydet-en)2].(tpht) synthesized is characterized by single crystal X-ray determination, FT-IR spectroscopy, UV-Vis spectroscopy, thermogravimetric analysis and elemental analysis (tpht=dianion of terephthalic acid, hydet-en=N-(2- hydroxyethyl)ethylenediamine). While each hydet-en ligand coordinates to copper metal as bidentate, the tpht2-anion is freely available in the unit cell. Copper center has a square plane geometry. In the square geometry, the equatorial plane of the complex is composed of primary and secondary amine groups of hydet-en ligands. Monomers are bonded with O-H--O and N-H--O hydrogen bonds to form a supramolecular structure. FT-IR investigation of the complex was performed in the middle IR region. The vibrations of the complex were focused mainly considering the characteristic vibrations of terephthalic acid and N-(2- hydroxyethyl)ethylenediamine ligands. Thermal behaviour of the complex was followed using TG, DTA and DTG techniques. [ABSTRACT FROM AUTHOR]

The Suquía River, the largest urban river in Córdoba (Argentina), has been severely polluted for decades. Actions must be taken to restore its environmental quality by managing riparian zones for increased water-self purification. The current study aimed to characterize organic matter (OM) dynamics and humic substances (HS) spectrochemical properties along the lower-middle basin of the Suquía River. Riparian soil (0–20 cm) and sediment (0–10 cm) samples were collected from a reference location (S1) and four polluted sites (S2–S5) during a low-flow period. The contents of soil and sedimentary OM and HS fractions were analyzed by wet oxidation, as well as HS Fourier transform infrared (FT-IR) and ultraviolet–visible (UV–Vis) spectrochemical properties. The OM and HS fractions from riparian soil were high upstream of Córdoba City (S1 and S2, 50.2–50.4 g/kg OM) and within a 50 km downstream location (S5, 30.9 g/kg OM) owing to a surplus of fresh plant biomass-carbon (C) inputs. Highly heterogeneous sediment samples did not show any significant differences among sites (P > 0.05). The lowest values of the ratio of absorbances at 465 and 665 nm (E 4 /E 6) (1.78) and the Δ log K (0.15) coefficient (a measure of HS maturity degree) were obtained downstream of Córdoba City, for both riparian soil and sediment, indicating that HS were enriched by more condensed aromatic structures within highly degraded portions of the river. All samples exhibited similar IR spectra, implying overlapping recalcitrant-C structures at the functional group level, but with different absorbance intensity. Data from the current study constitute a baseline for understanding the chemical nature of HS from sediment and riparian soil along the Suquía River and can be used as a reference for future studies tracking OM compositional changes over time. [ABSTRACT FROM AUTHOR]

Preparation of silver nanoflowers (Ag NFs) was carried out through the self-assembly process of diphenylalanine (FF) peptide on the graphite surface. Pencil graphite rods were used as a substrate for the self-assembly process. A reduction reaction by hydrazine was employed in the synthesis procedure of the Ag NFs. scanning electron microscope, Fourier transform infrared spectroscopy (FT-IR) spectroscopy and X-ray diffraction (XRD) were employed to characterise the obtained Ag NFs. The morphological analysis of the Ag NFs revealed assemblies constructed by multiple sheet nanostructures designed as flower petals and positioned in the form of 3D semi-spherical arrangements. The successful synthesis of Ag NFs was confirmed by FT-IR characteristic bands of FF and Ag components. The cubic lattice structure of the Ag NFs was revealed by XRD. Standard Kirby–Bauer disk diffusion tests using Gram-positive and Gram-negative bacterial strains exhibited the promising antibacterial performance of the Ag NFs against all of the tested bacterial species. [ABSTRACT FROM AUTHOR]

The biosorption of lithium from batch systems by Arthrospira (Spirulina) platensis biomass was studied. Adsorption capacity of the biosorbent was investigated as a function of contact time, initial metals concentration and pH values. Lithium content in biomass was determined using Proton Induced Gamma Emission technique. The ability of spirulina biomass for lithium biosorption showed a maximum at the pH = 11. Equilibrium data fitted well with the Langmuir model with maximum adsorption capacity of 1.75 mg/g, while the kinetic data were best described using the pseudo second-order kinetic model. The IR spectrum of the Li-loaded biomass revealed that lithium ions could be primarily bind to –OH, –COOH, –NH, –NH2, and –NH3 groups present on biosorbent surface. Arthrospira platensis biomass could be applied as environmentally friendly sorbent for lithium removal from wastewater. [ABSTRACT FROM AUTHOR]

Background: Nordihydroguaiaretic acid (NDGA) is a plant lignan obtained from creosote bush, known to possess anti-oxidant, anti-cancer and anti-viral activities and is being used in traditional medicine. However, toxicity studies indicated liver and kidney damage despite its immense medicinal properties. There has been a recent increase of curiosity in the chemical synthesis of NDGA derivatives for therapeutic applications. NDGA derivatives have been developed as better alternatives to NDGA and for targeted delivery to the site of tissue by chemical derivatives. In this regard, an analog of NDGA, Acetyl NDGA (Ac-NDGA), has been synthesized based on a previous procedure and formulated as a nanostructured complex with Polycaprolactone/Polyethylene glycol polymer matrices, by o/w solvent evaporation method. Results: The drug-incorporated polymeric nanospheres exhibited a drug load of 10.0 ± 0.5 µg drug per mg of nanospheres in acetonitrile solvent with 49.95 ± 10% encapsulation efficiency and 33–41% drug loading capacity with different batches of nanospheres preparation. The in vitro drug release characteristics indicated 82 ± 0.25% drug release at 6 h in methanol. Further, the nanospheres have been characterized extensively to evaluate their suitability for therapeutic delivery. Conclusions: The present studies indicate a new and efficient formulation of the nanostructured AcNDGA with good therapeutic potential. [ABSTRACT FROM AUTHOR]

Raman and Fourier Transform Infrared (FT-IR) spectroscopy was used for investigation of structural differences of bacterial celluloses (BC), obtained by cultivation native and immobilized cells of Gluconacetobacter sucrofermentans during static and dynamic regimes of cultivation on a molasses media. It was found that the Raman and FT-IR spectra could characterized the groups of the cellulose molecules. The culturing bacterial cellulose in the presence of results in an increase of crystalline and it increased during cultivated on a molasses media with the addition of 1.5% ethanol—75.62%. The degree of BC crystallinity increased during dynamic regime of cultivation is higher than under static regime one. The maximal BC content was observed when 0.5% ascorbic acid was added to the cultivation medium with molasses and native cells. It was found, the degree of BC crystallinity during static regime cultivation on a molasses medium with ethanol, increased significantly to 73.5%, and during dynamic regime—75.6%. So, in this study, the changes of the bacterial cellulose conformation of were revealed during bacterial cultivation in a medium containing molasses in various cultivation modes. [ABSTRACT FROM AUTHOR]

This paper constitutes an attempt at using FT-IR spectroscopy for the dating of historical and artistic artefacts made of poplar wood. It was decided to do the tests only on poplar (Populus spp.) to reduce a part of the typical wood variability, while poplar was chosen because it is widely present in Italian heritage, such as panel paintings, statues and furniture, and these objects cannot be dated by dendrochronology; also because 14C methodology has major limitations. Poplar artefacts from the fourteenth to the nineteenth century were selected, dated by means of documents, by attributions, or stylistically. In addition, recent poplar samples were selected as a reference. Wood flour were taken from the selected samples, discarding the surface layers that could have been influenced by oxidation phenomena. Before taking measurements with FT-IR, the wood meal was dried and the chemical extractives were removed. The results show the presence of a time-related trend, but the time factor is certainly not the only one that causes the variations within the spectra. After a discussion, it is therefore considered that the results do not allow at the current state to definitely produce a reliable reference for dating poplar wood artefacts through this methodology. [ABSTRACT FROM AUTHOR]

K15NaSn5F36 crystallizes in the hexagonal crystal system with space group P63/m and lattice parameters of a = 1060.3(2) and c = 2011.9(4) pm. The unit-cell volume amounts to 1.9588(7) nm3. Its fundamental building blocks are quasi-isolated [SnF6]2− and [NaF6]5− octahedra, which are imbedded into a matrix of potassium cations. Within the structure, these units form a layer-like arrangement consisting either of mixed [SnF6]2−/[NaF6]5− or pure [SnF6]2− layers. The structural model was further confirmed by BLBS and CHARDI calculations. [ABSTRACT FROM AUTHOR]

K15NaSn5F36 crystallizes in the hexagonal crystal system with space group P63/m and lattice parameters of a = 1060.3(2) and c = 2011.9(4) pm. The unit-cell volume amounts to 1.9588(7) nm3. Its fundamental building blocks are quasi-isolated [SnF6]2− and [NaF6]5− octahedra, which are imbedded into a matrix of potassium cations. Within the structure, these units form a layer-like arrangement consisting either of mixed [SnF6]2−/[NaF6]5− or pure [SnF6]2− layers. The structural model was further confirmed by BLBS and CHARDI calculations. [ABSTRACT FROM AUTHOR]

[Display omitted] • FT-IR and Raman investigations of bis(l -alaninate)copper(II). • Vibrational frequencies by Density Functional Theory (DFT). • Complete vibrational analysis in terms of the Potential Energy Distribution (PED). • Structural analysis by X-ray diffraction. • Optimized geometric parameters compared by Rietveld and plane wave (PW) methods. In this work, bis(l -alaninate)copper(II) crystals were obtained by the slow solvent evaporation method. X-ray diffraction patterns, Raman and infrared spectra were recorded under ambient conditions. The initial geometry of bis(l -alaninate)copper(II) was optimized and the structural properties (lengths and angles between atoms) were analyzed and discussed using Rietveld and plane-wave methods. This work perhaps is one of the first to compare the results of the geometric structure using both methods. The results obtained show a good correspondence between the two methods, despite the complexity of the system. The optimized geometric parameters were used in the Density Functional Theory calculations. The calculated spectra and obtained vibrational frequencies were compared with experimental data. The assignment of vibrational modes was made in terms of the Potential Energy Distribution technique, as well as reinforced by classifications known in the literature for similar systems. [ABSTRACT FROM AUTHOR]

In this investigation, we explored the impact of thermal steam treatment (TST) on Yarega bituminous rock samples, with and without catalyst precursor compounds based on transition metals. After subjecting the materials to TST at 300°C in the presence of iron thallate, there was a notable 21% increase in the proportion of saturated hydrocarbons compared to the control experiment, and a substantial 27% increase compared to the original bituminoid composition. Simultaneously, the resin fraction witnessed a reduction of 25% against the control and a significant 50% decrease compared to the original oil. Scanning electron microscopy (SEM) analysis revealed that post-TST at 250 °C, the catalyst was composed of nanodispersed particles approximately sized between ≈20–50 nm. However, following TST at 300 °C, the catalyst particle size expanded to an estimated range of ≈60–90 nm. Furthermore, this study introduced a technology utilizing a commercial form of the catalyst precursor for application at the Yarega deposit. • Mineral components take an active involvement in the process of aquathermolysis. • The share of resins decreases by 25% compared to the control experiment. • The catalyst consists of nanodisperse particles with sizes around 60–90 nm. • Oil with catalyst leads to an increase of shorter chain length (C10-C20) n-alkanes. [ABSTRACT FROM AUTHOR]

• A new sulfonamide derivative and its Cu(II) complex were produced and characterized. • CHNS, FT-IR, NMR, LC-MS, conductivity, magnetic susceptibility and TGA analysis were done. • Various quantum chemical calculations were performed for the produced structures. • ADME, druglikeness and toxicity predictions were also determined for the compounds. Sulfonamide and its derivatives are important antibacterial and antimicrobial agents in treating infections. In this study, a new sulfonamide derivative and its Cu(II) complex were produced and characterized due to their biological and medical importance. The structures of the produced compounds were elucidated using CHNS elemental analysis, spectroscopic techniques (FT-IR, NMR), and quantum chemical calculations. Vibrational modes, molecular electrostatic potential maps, and HOMO-LUMO analyses were performed for each compound. Important reactive descriptors of compounds were calculated, and the effects of solvent media on these parameters were revealed. In addition, drug-likeness, ADME, toxicity, molecular docking, and activity results of carbonic anhydrase, important parameters for biological and medical investigations, were determined. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Iron oxide magnetic nanoparticles are known for their magnetic properties, which make them useful in various applications such as drug delivery, hyperthermia therapy, and magnetic resonance imaging (MRI). • Chitosan biopolymer, derived from chitin, is widely recognized for its biocompatibility, antibacterial properties, and ability to form hydrogels, making it a suitable candidate for various biomedical applications. • The synthesis of iron oxide magnetic nanoparticles in aqueous solution involves the controlled precipitation of iron salts, followed by their oxidation and subsequent stabilization to prevent agglomeration. • The addition of chitosan biopolymer to the aqueous solution further enhances the stability and dispersibility of the nanoparticles, while also providing additional functional properties. • The synthesized composites have shown promising results in various biomedical applications, including drug delivery, magnetic hyperthermia treatment of cancer, and magnetic resonance imaging (MRI) contrast agents. This study focuses on the synthesis of iron oxide magnetic nanoparticles and their coating with chitosan biopolymer in aqueous solutions. The structural properties of the synthesized nanoparticles were characterized using Fourier Transform Infrared (FT-IR) spectroscopy, X-ray diffraction (XRD) analysis, scanning electron microscopy (SEM), magnetic properties analysis using Vibrating Sample Magnetometry (VSM), and thermal gravimetric analysis (TGA). The FT-IR spectra confirmed the presence of iron oxide and chitosan on the nanoparticle surface. The XRD analysis indicated the crystalline nature of the nanoparticles, and SEM images revealed the morphology and particle size. The VSM results demonstrated the superparamagnetic behavior of the nanoparticles, and TGA analysis showed the thermal stability and decomposition of the nanoparticles. Overall, this synthesis method successfully produced iron oxide magnetic nanoparticles coated with chitosan, which have potential applications in drug delivery systems. [ABSTRACT FROM AUTHOR]

Revealing the potential of candidate drugs against different cancer types without disrupting normal cells depends on the drug mode of action. In the current study, the drug response of prostate cancer stem cells (PCSCs) to zoledronic acid (ZOL) grown in two-dimensional (2D) and three-dimensional (3D) culture systems was compared using Fourier transform-infrared (FT-IR) spectroscopy which is a vibrational spectroscopic technique, supporting by biochemical assays and imaging techniques. Based on our data, in 2D cell culture conditions, the ZOL treatment of PCSCs isolated according to both C133 and CD44 cell surface properties induced early/late apoptosis and suppressed migration ability. The CD133 gene expression and protein levels were altered, depending on culture systems. CD133 expression was significantly reduced in 2D cells upon ZOL treatment. FT-IR data revealed that the integrity, fluidity, and ordering/disordering states of the cell membrane and nucleic acid content were altered in both 2D and 3D cells after ZOL treatment. Regular protein structures decrease in 2D cells while glycogen and protein contents increase in 3D cells, indicating a more pronounced cytotoxic effect of ZOL for 2D cells. Untreated 3D PCSCs exhibited an even different spectral profile associated with IR signals of lipids, proteins, nucleic acids, and glycogen in comparison to untreated 2D cells. Our study revealed significant differences in the drug response and cellular constituents between 2D and 3D cells. Exploring molecular targets and/or drug-action mechanisms is significant in cancer treatment approaches; thus, FT-IR spectroscopy can be successfully applied as a novel drug-screening method in clinical research. [Display omitted] • 2D and 3D cell cultures exhibit different responses to drug therapy. • The spheroids of prostate CSCs are highly resistant to zoledronic acid. • FT-IR spectroscopy detects the drug response of CSCs in 2D and 3D cell cultures. • Zoledronic acid alters the biomolecular content in CSCs. [ABSTRACT FROM AUTHOR]

Pure HfW2O8- and Ln3+-containing solid solutions, Hf1−xLnxW2O8−x/2 (Ln = Eu, Tm, Lu), were synthesized using the hydrothermal method. The lanthanide ions were selected based on the differences between their ionic radii. A content of the Ln3+ ions in the range of 0.01–0.15 mol with a step of 0.02 was used for Hf1−xLnxW2O8−x/2 preparation, although the main research was performed on x = 0.01 and 0.05 samples because of an inhomogeneity detected by powder X-ray diffraction (XRD) when the content of Ln3+ was above 0.07–0.09 mol. X-ray diffraction measurements were supported by Raman and infrared spectroscopy. A new band in the Raman spectra of the samples with 0.05 mol Ln3+, as well as a red shift of the most intensive band (assigned to valence stretching of W-O-W bonds) as a result of the Ln3+ presence, was detected. The Scanning Electron Microscopy and Transmission Electron Microscopy micrographs revealed well-crystalized microcrystals with lengths in the range of 2–5 μm, with larger interplanar distances, measured in the solid solutions of the same crystal plain. The alpha-HfW2O8 → beta-HfW2O8 order-to-disorder phase transition was followed by high temperature XRD, and its reversibility was evident. The influence of the Ln3+ both on the unit cell parameters of the solid solutions and on the temperature of phase transition and on the coefficient of thermal expansion, CTE, was observed. A band gap energy in the range of 2.8–3.1 eV for pure HfW2O8 and for the solid solutions Hf1−xLnxW2O8−x/2 (x = 0.01 and 0.05) was determined.