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Since concrete is exposed to chemical, mechanical, or physical deteriorating effects simultaneously or successively under environmental conditions, this study focused on the durability of geopolymer concretes containing ground blast furnace slag (GGBFS) and fly ash (FA) under the effects of sulfate and salt after elevated temperatures. For this aim, five FA‐based geopolymer concrete mixtures with different GGBFS contents were produced and cured at 90°C for 72 h. First, the produced samples were exposed to 200, 400, 600, and 800°C for 2 h. Then, the samples were put into 5% sodium sulfate (Na2SO4) and 5% sodium chloride (NaCl) solutions for 30 days. The impacts of elevated temperature + Na2SO4 and elevated temperature + NaCl on geopolymer concrete were investigated by compressive strength, mass loss, visual examination, capillary water absorption, x‐ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transform infrared spectroscopy (FT‐IR). As a result, although cracking or strength decreases in concrete have been observed after only elevated temperatures, it has exhibited significant resistance to the integrated deterioration influences, has not disintegrated, and maintained its integrity under appropriate mix design and curing conditions. Shortly, the results demonstrated the ability of geopolymer concrete subjected to elevated temperatures with acceptable strength and durability under chemical effects, even if left for a short time. [ABSTRACT FROM AUTHOR]

The aim of this study was to evaluate the degree of conversion (DC), Vickers microhardness (VHN), main components and surface properties of a microhybrid and two bulk-fill composite resins polymerized with second and third generation light emitting diodes (LED). Sixty cylindrical specimens of Filtek™ Bulk-Fill, everX Posterior (bulk technique) and Filtek Z250 (incremental technique) were prepared in plexiglass molds (5 mm in diameter and 4 mm in thickness) and cured with second-generation LED (Woodpecker LED.B) and third-generation LED (Valo) resulting in six groups (n = 10). DC was determined using Fourier transform infrared spectroscopy (FT-IR), and VHN with Vickers microhardness tester. The main components were identified by means of energy-dispersive X-ray spectroscopy (EDX) microanalysis; whereas filler particles and surface properties were analyzed by scanning electron microscopy (SEM). VHN and DC data were analyzed using two-way ANOVA, followed by t-test with Bonferroni correction for pairwise comparison (p < 0.05). When DC and VHN values were evaluated, after polymerization with second and third generation LED, there was a statistical difference in bulk-fill composites, while there was no statistical difference in microhybrid composite. While, the highest DC and VHN values were obtained after polymerization of Filtek Z250 with Valo, the lowest DC and VHN values were obtained with Filtek Bulk-Fill with Woodpecker LED.B. The degree of conversion and microhardness are affected by the structure of the composite resin and LEDs. [ABSTRACT FROM AUTHOR]

Polyhydroxyalkanoates (PHAs) constitute a principal group of bio-degradable polymers that are produced by certain microbes under limited supply of nutrients. PHA is a linear polyester that comprises of 3-hydroxy fatty acid monomers. Triacylglycerol acylhydrolases are known to catalyze the hydrolysis of ester linkages and in turn they are beneficial in the degradation of PHA. In present study, lipase-catalyzed degradation of PHA synthesized by Priestia megatarium POD1 was monitored. A gene from thermotolerant Bacillus subtilis TTP-06 that was capable of expressing lipase enzyme was amplified by PCR, cloned into a pTZ57R/T-vector, transferred to an expression vector pET-23a (+) and expressed in Escherichia coli BL21 (DE3) cells. The recombinant enzyme purified to 19.37-fold had a molecular weight of 30 kDa (SDS-PAGE analysis). Scanning Electron Microscopy (SEM) revealed changes in the surface morphology of native and treated PHA films. Further, changes in molecular vibrations were confirmed by Fourier Transform Infrared Spectroscopy. [ABSTRACT FROM AUTHOR]

The research addresses challenges in food safety related to the migration of contaminants from plastics to food. It focused on the physicochemical and sensory degradation of olive oils packaged in polyethylene terephthalate (PET) and subjected to thermal exposure at 40 °C and 60 °C for several weeks and a subsequent 12 months of storage, as well as the stability and migration of compounds from the PET packaging itself. Olive oils (OO) from Spanish supermarkets (a mixture of refined and virgin, with commercial identifications of mild and intense) were selected and subjected to thermal treatments at 40 °C and 60 °C for 1, 2, and 3 weeks, followed by 12 months of storage. The treatments were conducted through the following two independent experiments: Experiment A focused on immediate analysis post-thermal treatment, while Experiment B included a 12-month storage period post-thermal treatment. The presence of antimony (Sb) was analyzed using acid digestion with nitric acid (HNO3) and high-resolution inductively coupled plasma mass spectrometry (HR-ICP-MS), while the metals cadmium (Cd), copper (Cu), lead (Pb), and iron (Fe) were analyzed using inductively coupled plasma mass spectrometry (ICP-MS). The PET characterization was assessed using Fourier transform infrared spectroscopy in the mid-infrared range (FT-IR/MIR), carbonyl index, and differential scanning calorimetry (DSC). The results showed increases in the acidity index by 0.29%, the peroxide value by 25.92%, and the K268 coefficient by 51.22% between the control sample and the most severe treatments, with more pronounced effects observed after 12 months. Sensory quality declined, with reduced intensity of the "fruity" attribute and increased presence of the "rancid" defect. PET degradation was reflected in an increase in the carbonyl index and greater structural amorphization. Fe was the predominant metal, and Sb concentration increased after thermal treatments. The lack of studies on the raw consumption of oils packaged in PET and the concerns about the migration of compounds from the packaging to the food highlight the relevance of this research. This study provides new insights into the effects of thermal exposure and storage on the migration of PET contaminants into oils, contributing to the development of strategies to ensure food safety and product quality. [ABSTRACT FROM AUTHOR]

The effect of varying extrusion conditions on the functional properties of hulless barley–mung bean (70:30) extruded snacks was investigated using response surface methodology with feed moisture (FM), barrel temperature (BT), and screw speed (SS) as process variables. Results revealed significant impacts on functional characteristics with varying extrusion conditions. Bulk density (BD) of extruded snacks ranged from 0.24 to 0.42 g/cm3, showing that lower FM and higher BT results in lower BD while it increased with increasing FM, SS, and BT. The expansion ratio (ER) of extruded snacks ranged between 2.03 and 2.33, showing BT and SS had a desirable positive effect, whereas increasing FM led to decreased ER. Increasing BT and SS depicted a negative effect on water absorption index, whereas FM showed positive effect, which ranged between 4.21 and 4.82 g/g. A positive effect on water solubility index was depicted by BT and SS, which ranges between 9.01% and 13.45%, as higher SS and BT led to starch degradation and increased solubility suggesting better digestibility. The hardness of extruded snacks ranged from 32.56 to 66.88 Newton (N), showing increasing FM increased hardness, whereas higher SS and BT resulted in lowering the hardness. Scanning electronic microscope (SEM) analysis revealed structural changes in extrudates in comparison with nonextruded flour, indicating starch gelatinization and pore formation affected by varying processing parameters. Shifts in absorption bands were observed in Fourier transform infrared spectroscopy (FT‐IR), suggesting structural changes in starch and protein. Understanding the effects of extrusion parameters on product properties can help tailored production to meet consumers' preferences and the development of functional snacks with improved nutritional quality. [ABSTRACT FROM AUTHOR]

This study focuses on the pretreatment and characterization of natural fibers from the bamboo shoot shell (BSS) of Phyllostachys heterocycla to determine their suitability as biorefining materials. The discarded bamboo shoot shell was used as a source of fibers, which were analyzed for their physical, chemical, and microstructure properties. Fourier transform infrared spectroscopy, X-ray diffraction spectra, and scanning electron microscopy confirmed that a mixture of sodium hydroxide immersion plus high-pressure steam treatment allowed the cellulose structure to be disrupted, providing more adsorption sites for cellulases. Gas chromatography mass spectrometry (GC-MS) also showed that the pretreatment exposed the internal structure of the fibers and that highmass silicon compounds were present in the eluted solution. After adding the cellulase produced by Trichoderma viride and Aspergillus niger, the reducing sugar yield was increased by 268% and 251%, compared to unpretreated BSS fibers. This strategy may apply to many industries, especially biorefining and lignocellulose biotransformation technology. [ABSTRACT FROM AUTHOR]

Many optical applications, including free-space optical communications, lidar, and astronomical measurements, are impacted by the presence of light-scattering particles also known as obscurants. Scattering from particles consisting of sand, dust, dirt, and other substances can significantly degrade optical signals. For many obscurants, the index of refraction is dependent on the wavelength of light, and there exists a Christiansen wavelength (λc) at which scattering is at a minimum. At λc the index of refraction of the scattering particles (ns) matches that of the surrounding medium, in this case air (with refractive index na). This condition makes the scattering particulates almost invisible to the propagating light, minimizing scattering and increasing transmission at λc. Previously, the authors showed a technique for measuring the index of refraction n (λ) and the extinction coefficient k (λ) using spectroscopic ellipsometry for various sand samples. Spectroscopic measurements on static sand samples demonstrated good agreement with the predicted spectral properties and highlighted the presence of a Christiansen feature near 8 µm. However, in outdoor environments, the scattering particles are never stationary but in a constant state of motion. In this work, spectroscopic measurements on dynamic sand samples (sand that is falling through the optical beam path) show two Christiansen features seen previously in predicted and observed static sand measurements. Additionally, we characterize, for the first time, transmission around a Christiansen feature using a tunable laser and show results consistent with other spectroscopic measurements. [ABSTRACT FROM AUTHOR]

Maize (Zea mays) is one of the most cultivated plants in the world. Due to the large area, the scale of its production, and the demand to increase the yield, there is a need for new environmentally friendly fertilizers. One group of such candidates is bacteria-produced nodulation (or nod) factors. Limited research has explored the impact of nodulation, factors on maize within field conditions, with most studies restricted to greenhouse settings and early developmental stages. Additionally, there is a scarcity of investigations that elucidate the metabolic alterations in the maize stem due to nod-factor exposure. It was therefore the aim of this study. Maize stem's metabolites and fibers were analyzed with various imaging analytical techniques: matrix assisted laser desorption ionization–mass spectrometry imaging (MALDI-MSI), Raman spectroscopy, attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR), and diffuse reflectance infrared Fourier transform spectroscopy. Moreover, the biochemical analyses were used to evaluate the proteins and soluble carbohydrates concentration and total phenolic content. These techniques were used to evaluate the influence of nod factor-based biofertilizer on the growth of a non-symbiotic plant, maize. The biofertilizer increased the grain yield and the stem mass. Moreover, the spectroscopic and biochemical investigation proved the appreciable biochemical changes in the stems of the maize in biofertilizer-treated plants. Noticeable changes were found in the spatial distribution and the increase in the concentration of flavonoids such as maysin, quercetin, and rutin. Moreover, the concentration of cell wall components (fibers) increased. Furthermore, it was shown that the use of untargeted analyses (such as Raman and ATR FT-IR, spectroscopic imaging, and MALDI-MSI) is useful for the investigation of the biochemical changes in plants. [ABSTRACT FROM AUTHOR]

Olive oil is a very valuable product with its unique flavor, taste, aroma and bioactive components. It is an oil obtained by squeezing the olive with its pit and can be consumed in its natural form without any chemical treatment. It is well valuable thanks to its features such as helping healthy nutrition, contributing to economic and agricultural areas and being environmentally friendly. It is one of the most adulterated products today. So oil quality and content have to be determined properly. The aim of this study is to examine the machine learning of chemometrically fried oils in virgin olive oil and eight times used olive oil compared using Fourier Transform Infrared spectroscopy. Deep-Frying Oils (DFO) was carried out 8 times for 20 minutes. Because of chemical quality of oils, Cis, Trans, Ester, Methyl, Carbonyl, peroxide, unsaturated peroxide and ether groups were used in These results were evaluated by classification and regression using machine learning methods. For these evaluations, firstly classification and regression were made using all properties of these index. In classification models, Linear Discriminant Analysis, Naïve Bayesian and Ensemble Tree were used. The evaluation was carried out in two stages. In the first stage, half of the dataset was used for training and the other half for testing. In the second stage, all data was used for training and testing using cross validation method. The success results obtained using the all data set was 100% with naïve Bayesian method. According to chemometric strategy, differences between virgin olive oils and DFO were found by high accuracy in this study. This phenomenon also could be possible for other oil types and degrees of purity. Results illustrated that the method is very suitable and exact for detection deteriotion of olive oil. [ABSTRACT FROM AUTHOR]

This study provides a detailed investigation of archaeological wood samples from the Luoyang Canal No. 1 site, focusing on wood species identification, physical properties, mechanical property analyses, and morphological examination. The identified wood species, belonging to the Ulmus genus, exhibited a 43% decline in compressive strength in waterlogged environments. Further, the wood exhibited increased moisture content, higher porosity, reduced basic density, and elevated shrinkage rates, indicating a mild level of degradation. X-ray diffraction was employed for the observation of cellulose structure, and Fourier transform infrared spectroscopy (FT-IR) demonstrated significant removal of cellulose and hemicellulose components. These findings emphasize the importance of understanding wood degradation mechanisms to evaluate structural integrity and durability in guiding the development of effective preservation strategies for archaeological wood artifacts. Continued research and conservation are crucial to deepen our knowledge of wood deterioration processes and enhance the implementation of preservation techniques. [ABSTRACT FROM AUTHOR]

Due to a legacy originating in the limited capability of early computers, the spectroscopic resolution used in Fourier transform infrared spectroscopy and other systems has largely been implemented using only powers of two for more than 50 years. In this study, we investigate debunking the spectroscopic lore of, e.g., using only 2, 4, 8, or 16 cm−1 resolution and determine the optimal resolution in terms of both (i) a desired signal-to-noise ratio and (ii) efficient use of acquisition time. The study is facilitated by the availability of solids and liquids reference spectral data recorded at 2.0 cm−1 resolution and is based on an examination in the 4000–400 cm−1 range of 61 liquids and 70 solids spectra, with a total analysis of 4237 peaks, each of which was also examined for being singlet/multiplet in nature. Of the 1765 liquid bands examined, only 27 had widths <5 cm−1. Of the 2472 solid bands examined, only 39 peaks have widths <5 cm−1. For both the liquid and solid bands, a skewed distribution of peak widths was observed: For liquids, the mean peak width was 24.7 cm−1 but the median peak width was 13.7 cm−1, and, similarly, for solids, the mean peak width was 22.2 cm−1 but the median peak width was 11.2 cm−1. While recognizing other studies may differ in scope and limiting the analysis to only room temperature data, we have found that a resolution to resolve 95% of all bands is 5.7 cm−1 for liquids and 5.3 cm−1 for solids; such a resolution would capture the native linewidth (not accounting for instrumental broadening) for 95% of all the solids and liquid bands, respectively. After decades of measuring liquids and solids at 4, 8, or 16 cm−1 resolution, we suggest that, when accounting only for intrinsic linewidths, an optimized resolution of 6.0 cm−1 will capture 91% of all condensed-phase bands, i.e., broadening of only 9% of the narrowest of bands, but yielding a large gain in signal-to-noise with minimal loss of specificity. [ABSTRACT FROM AUTHOR]

Fourier transform infrared spectroscopy (FT-IR) is a widely used spectroscopic method for routine analysis of substances and compounds. Spectral interpretation of spectra is a labor-intensive process that provides important information about functional groups or bonds present in compounds and complex substances. In this paper, based on deep learning methods of convolutional neural networks, models were developed to determine the presence of 17 classes of functional groups or 72 classes of coupling oscillations in the FT-IR spectra. Using web scanning, the spectra of 14 361 FT-IR spectra of organic molecules were obtained. Several different variants of model architectures with different sizes of feature maps have been tested. Based on the Shapley additive explanations (SHAP) and gradient-weighted class activation mapping (GradCAM) methods, visualization tools have been developed for visualizing and highlighting the areas of absorption bands manifestation for corresponding functional groups or bonds in the spectrum. To determine 17 and 72 classes, the F1-weighted metric, which is the harmonic mean of the class' precision and class' recall weighted by class' fraction, reached 93 and 88%, respectively, when using data on the position of absorption maxima in the spectrum as an additional source layer. The resulting model can be used to facilitate the routine analysis of spectra for all areas such as organic chemistry, materials science, and biology, as well as to facilitate the preparation of the obtained experimental data for publication. [ABSTRACT FROM AUTHOR]

In order to model the propagation of light through a sand cloud, it is critical to have accurate data for the optical constants of the sand particles that comprise it. The same holds true for modeling propagation through particles of any type suspended in a medium. Few methods exist, however, to measure these quantities with high accuracy. In this paper, a characterization method based on spectroscopic ellipsometry (SE) that can be applied to a particulate material is presented. In this method, a polished disc of an adhesive compound is prepared, and its optical constants are measured. Next, a mixture of the adhesive and a sand sample is prepared and processed into a polished disc, and SE is performed. By treating the mixture as a Bruggeman effective medium, the optical constants of the particulate material are extracted. For verification of the proposed method, it is first applied to pure silica powder, demonstrating good agreement between measured optical constants and literature values. It is then applied to Arizona road dust, a standard reference material, as well as real desert sand samples. The resulting optical constant data is input into a rigorous scattering model to predict extinction coefficients for various types of sand. Modeling results are compared to spectroscopic measurements on static sand samples, demonstrating good agreement between predicted and measured spectral properties including the presence of a Christiansen feature near a wavelength of 8 µm. [ABSTRACT FROM AUTHOR]

A novel bioactive flavan glycoside was isolated by solvent extraction method with the help of Soxhlet apparatus from the methanolic extract of Tradescantia spathacea Sw. Flavan glycoside having molecular formula C20H22O10, melting point 175-1780C, molecular weight by ESI-MS m/z (M + H]+ 423, optical rotation was[α]21D-45.1(c 0.20 methanol). Its structure was determined (–)-epicatechin 7-O-alpha-L-arabinopyranoside. Various color reactions, chemical degradation (like acid hydrolysis, permethylation, and enzymatic hydrolysis), UV-Visible spectrophotometry, Fourier transforms infrared spectroscopy, electrospray ionization mass spectrometry, and nuclear magnetic resonance spectroscopy were used to establish the structure of compound (–)-(–)-epicatechin 7-O-alpha-L-arabinopyranoside.. A flavan glycoside was also tested with a DPPH assay method for antioxidant activity by using Ascorbic acid as standard. DPPH radical scavenging test data demonstrate that a flavan glycoside possesses potent antioxidant activity so this flavan glycoside can be utilized as a potent antioxidant agent. [ABSTRACT FROM AUTHOR]

Fused deposition modeling (FDM) is widely employed in prototyping due to its cost-effectiveness, speed, and ability to produce detailed and functional prototypes using a variety of materials. Simultaneously, consideration for the use of biodegradable polymers and a general reduction in their usage while enhancing the production of polymer-based products is at the forefront of sustainable practices and environmental consciousness. This study investigates the impact fracture resistance of FDM models fabricated from Polylactic Acid (PLA), examining the influence of infill density (50% and 100% infill) and sample thickness (2 mm, 3 mm, and 5 mm). Optical microscopy, FTIR spectroscopy, and SEM analysis of PLA filament and fractured FDM PLA surfaces in impacted samples were conducted to ascertain the influence of process parameters on impact damage and failure mechanisms. The results indicate that a 100% infill profile with a 2 mm thickness should be avoided due to unpredictable behavior under impact. Conversely, a 5 mm thickness demonstrates significantly higher durability in comparison to a 50% infill profile. Optimal impact strength is observed in samples with a 3 mm thickness, suggesting potential material savings with 50% infill without compromising mechanical properties. The findings contribute valuable insights for refining FDM parameters and advancing the understanding of material behaviors in sustainable manufacturing practices. [ABSTRACT FROM AUTHOR]

Physicochemical, thermal, and structural properties of ball milling (BM) of Moringa oleifera leaf powders (M.L) were examined. By superfine grinding, three samples with different particle sizes (PAS) were produced. Specific surface area (SSA), Bulk (BD), tap (TD) densities and water solubility index (WSI) significantly increased with the decrease of PAS, while the angle of repose (AR), water holding capacity (WHC) and oil holding capacity (OHC) decreased. Also, as PAS was reduced, the flowability enhanced as the carr index changed from fair to good and AR ameliorated. Scanning electron microscopic (SEM) pictures showed that M.L were ground so finely that the form of the particles changed, started to be a regular shape and the surface roughness decreased as PAS decreased. Differential scanning calorimetry (DSC) curves showed that peak temperature decreased with the decrescent PAS. In all samples, Fourier transform infrared spectroscopy (FT-IR) detected no new chemical functional groups. No variation was found in the crystallinity index (CI) of any of the X-ray diffraction (XRD) patterns for the BM samples, while crystal size decreased. [ABSTRACT FROM AUTHOR]

Using green synthesis methods to produce halophytic nanoparticles presents a promising and cost-effective approach for enhancing plant growth in saline environments, offering agricultural resilience as an alternative to traditional chemical methods. This study focuses on synthesizing zinc oxide (ZnO) nanoparticles derived from the halophyte Withania somnifera, showcasing their potential in ameliorating tomato growth under salinity stress. The biosynthesis of ZnO nanoparticles was initially optimized (i.e., salt concentration, the amount of plant extract, pH, and temperature) using a central composite design (CCD) of response surface methodology (RSM) together with UV–Vis spectroscopy, Fourier transform infrared spectroscopy (FT-IR), field emission scanning electron microscopy (FESEM), energy dispersive spectroscopy (EDS), X-ray diffraction (XRD), and dynamic light scattering (DLS) to comprehensively characterize the biosynthesized ZnO NPs. The central composite design (CCD) based response surface methodology (RSM) was used to optimize the biosynthesis of ZnO nanoparticles (NPs) by adjusting salt concentration, plant extract, pH, and temperature. The ZnO NPs were characterized using UV–Vis spectroscopy, Fourier transform infrared spectroscopy (FT-IR), field emission scanning electron microscopy (FESEM), energy dispersive spectroscopy (EDS), X-ray diffraction (XRD), and dynamic light scattering (DLS). FT-IR showed an absorption peak of ZnO between 400 and 600 cm−1, while SEM showed irregular shapes ranging between 1.3 and 6 nm. The data of EDX showed the presence of Zn (77.52%) and O (22.48%) levels, which exhibited the high purity synthesized ZnO under saline conditions. Introducing ZnO nanoparticles to tomato plants resulted in a remarkable 2.3-fold increase in shoot length in T23 (100 mg/L ZnO nanoparticles + 50 mM NaCl). There was an observable increase in foliage at T2 (20 mg L−1 ZnO) and T23 (100 mg L−1 ZnO-NPs + 50 mM NaCl). Tomato plants treated with T2 (20 mg L−1 ZnO) and T23 (100 mg L−1 ZnO-NPs + 50 mM NaCl) improved root elongation compared to the control plant group. Both fresh and dry leaf masses were significantly improved in T1 (10 mg L−1 ZnO) by 7.1-fold and T12 (10 mg L−1 ZnO-NPs + 100 mM NaCl) by 0.8-fold. The concentration of Zn was higher in T12 (10 mg L−1 ZnO NPs + 100 mM NaCl) among all treatments. Our findings prove that utilizing ZnO nanoparticles under saline conditions effectively promotes tomato plants' growth, thereby mitigating the negative impacts of salt stress. [ABSTRACT FROM AUTHOR]

Monitoring plastic litter in the environment is critical to understanding the amount, sources, transport, fate, and environmental impact of this pollutant. However, few studies have monitored plastic litter on lakebeds which are potentially important environments for determining the fate and transport of plastic litter in freshwater basins. In this study, a self-contained underwater breathing apparatus was used for litter collection at the lakebed along five transects in Lake Tahoe, United States. Litter was brought to the surface and characterized by litter type. Plastic litter was subsampled, and polymer composition was determined using attenuated total reflection Fourier transform infrared spectroscopy. The average plastic litter from the lakebed for the five dive transects was 83 ± 49 items per kilometer. The top plastic litter categories were other plastic litter (plastic litter that did not fall in another category), followed by food containers, bottles <2 L, plastic bags, and toys. These results are in line with prior studies on submerged litter, and intervention approaches or ongoing education are needed. The six polymers most frequently detected in the subsamples were polyvinyl chloride, polystyrene/expanded polystyrene, polyethylene terephthalate/polyester, polyethylene, polypropylene, and polyamide. These observations reflect global plastic production and microplastic studies from lake surface water and sediments. We found that some litter subcategories were primarily comprised of a single polymer type, therefore, in studies where the polymer type cannot be measured but litter is categorized, these results could provide an estimate of the total polymer composition for select litter categories. [ABSTRACT FROM AUTHOR]

The target molecule 2,6-bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one (BHMD) has best binding energy of –7.5 kcal/mol with 5YOK protein of HIV-1 protease. The theoretical studies of the target molecule have been carried out using Gaussian 16W software and viewed by Gaussview 06 software. Bond length, bond angle and dihedral angle of optimized geometry have been performed by DFT method with B3LYP/6-311G (d,p) basis set. The charge transfer and electronic properties of the target molecule have been explained on the basis of highest occupied molecular orbital and lowest unoccupied molecular orbital and its energy values have been used for calculating the global chemical reactivity parameters. In addition to that, molecular electrostatic potential and Mulliken population analysis have been calculated and discussed for predicting the reactive site. NBO analysis has been used to study the charge delocalization and stability of the molecule. NCI and shaded surface map with projection effect of electron localization function have also been studied by Multiwfn 3.8 software. [ABSTRACT FROM AUTHOR]

Microplastic pollution is a global issue for the environment and human health. The potential for human exposure to microplastic through drinking water, dust, food, and air raises concern, since experimental in vitro and in vivo toxicology studies suggest there is a level of hazard associated with high microplastic concentrations. However, to infer the likelihood of hazards manifesting in the human population, a robust understanding of exposure concentrations is needed. Infrared and near-infrared microspectroscopies have routinely been used to analyze microplastic in different exposure matrices (air, dust, food, and water), with technological advances coupling multivariate and machine learning algorithms to spectral data. This focal point article will highlight the application of infrared and Raman modes of spectroscopy to detect, characterize, and quantify microplastic particles, with a focus on human exposure to microplastic. Methodologies and state-of-the-art approaches will be reported and potential confounding variables and challenges in microplastic analysis discussed. The article provides an up-to-date review of the literature on microplastic exposure measurement using (near) infrared spectroscopies as an analytical tool, highlighting the recent advances in this rapidly advancing field. Graphical Abstract This is a visual representation of the abstract. [ABSTRACT FROM AUTHOR]

The delivery of nucleosides represents an interesting research trend in recent years due to their application in various viral infections. The main aims of this study were to develop and to characterize polyurethane particles that are intended to be used for the transport of nucleosides. Three samples have been prepared using aliphatic diisocyanates, a mixture of polyethylene glycol, polycaprolactone, and diols, respectively. The samples were characterized through refractivity measurements, drug loading efficacy, release and penetration rate investigations, FTIR and Raman spectroscopy, thermal analyses, Zetasizer, SEM, HDFa cells viability, and irritation tests on mice skin. The results indicate the obtaining of particles with sizes between 132 and 190 nm, positive Zeta potential values (28.3–31.5 mV), and a refractivity index around 1.60. A good thermal stability was found, and SEM images show a medium tendency to agglomerate. The samples' color, pH, and electrical conductivity have changed only to a small extent over time, and the evaluations indicate an almost 70% encapsulation efficacy, a prolonged release, and that around 70% of particles have penetrated an artificial membrane in the first 24 h. The synthesized products should be tested in further clinical trials, and the current tests on cell cultures and mice skin revealed no side effects. [ABSTRACT FROM AUTHOR]

Geopolymer has been a research hot spot in the field of building materials because of its superior performances, less pollution, low energy consumption and wide range of raw materials. In this study, the carbonation resistance of high ductility fly ash-based geopolymer was researched by means of accelerated carbonation experiment. The compressive strength, carbonation depth and pH value were adopted to macroscopically evaluate the carbonation enhancing influence of modified geopolymer. Meanwhile, the mercury intrusion porosimetry (MIP), Fourier transforms infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) were adopted to evaluate the micropore structures, geopolymerization process and mineralogical phases, respectively. The experimental results showed that under rapid carbonization condition, the carbonization resistance of control geopolymer was obviously lower than that of cement mortar, and the incorporation of modified MWCNTs and PVA fibes could enhance the carbonization resistance of high ductility geopolymer from micron scale and nano scale. Importantly, under natural carbonization condition, a reverse-diffusion phenomenon of geopolymer was observed (the complete carbonization zone became the uncarbonization zone), and the pH value of complete carbonization zone was improved ranging from the 8.1 to 11.5, manifesting that the carbonization resistance could be improved significantly. The micro-analysis indicated that the main reason of causing reverse-diffusion phenomenon was the reverse migration of large amount of OH−, which was from the dissolution of magadiite by means of the physical phase transform from solid to liquid under low CO 2 concentration. [ABSTRACT FROM AUTHOR]

The analytical performance of a compact infrared attenuated total reflection spectrometer using a pyroelectric detector array has been evaluated and compared to a conventional laboratory Fourier transform infrared system for applications in food analysis. Analytical characteristics including sensitivity, repeatability, linearity of the calibration functions, signal-to-noise ratio, and spectral resolution have been derived for both approaches. Representative analytes of relevance in food industries (i.e., organic solvents, fatty acids, and mycotoxins) have been used for the assessment of the performance of the device and to discuss the potential of this technology in food and feed analysis. Graphical Abstract This is a visual representation of the abstract. [ABSTRACT FROM AUTHOR]

The biogenic method of synthesis of metal oxide nanoparticles is the recent advances development in nanotechnology, and cerium oxide (CeO2) nanoparticles (NPs), in particular, are advantageous due to their remarkable properties. In this report, we discuss the results of Cerium oxide NPs synthesized by solution-combustion method using "Perioria pinnatum" leaf extract as a reducing and stabilizing agent. The structurally spherical shaped CeO2 NPs with 12 nm crystal size were synthesized and further characterized by powder X-ray diffraction analysis (PXRD), Fourier transforms infrared spectroscopy (FT-IR), and Scanning electron microscopy (SEM) and with Energy dispersive X-ray (EDX) analysis. XRD pattern confirmed the formation of CeO2 NPs with FCC structure. Further, green synthesized CeO2 nanoparticles were assessed for their in-vitro antioxidant activity, visible light-induced dye degradation property against methylene blue, and in electrical cells modified with CeO2 NPs that could electrochemically sense Dopamine (DA) up to 11 µM. [ABSTRACT FROM AUTHOR]

Herbal powder preparations (HPPs) are common forms of traditional medicine made by blending the powder of two or more ingredients. The first step to ensure the safety and efficacy of HPPs is to confirm the prescribed ingredients and screen the abnormal ingredients. With the help of attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) imaging or mapping, the particles of different ingredients in an HPP sample can be measured individually. In this way, the overlapped absorption signals of different ingredients in the ATR FT-IR spectrum of the bulk sample can be isolated in the ATR FT-IR spectra of the microscopic particles, which leads to the substantial increase of the specificity and sensitivity of the infrared spectral identification method. The characteristic particles of each ingredient can be identified by the objective comparison of the microscopic ATR FT-IR spectra against the reference spectra based on the correlation coefficients. Since the ATR FT-IR imaging or mapping tests of HPPs are free of the separation preprocess, multiple organic and inorganic ingredients are able to be recognized by a single identification procedure simultaneously rather than by different separation and identification procedures. As an example, the ATR FT-IR mapping method was used in this research to successfully identify three prescribed ingredients and two abnormal ingredients in oral ulcer pulvis, which is a classic HPP for oral ulcer in traditional Chinese medicine. The results show the feasibility of the ATR FT-IR microspectroscopic identification method for the objective and simultaneous identification of the prescribed and abnormal ingredients of HPPs. [ABSTRACT FROM AUTHOR]

In the present study, the formation of molecular inclusion complexes of Salvia officinalis (sage) bioactive compounds with β-cyclodextrin (β-CD) was evaluated. Sage essential oil (SEO)/β-CD inclusion complexes (ICs) were prepared by co-precipitation at iso-molecular concentrations, and Fourier transform infrared spectroscopy (FT-IR) was applied for the confirmation of the ICs' formation. Quantification of the SEO in the inclusion complexes was performed spectrophotometrically at 273 nm using an SEO standard curve. The SEO and its inclusion complexes were evaluated for their antimicrobial activity against Escherichia coli, Staphylococcus aureus and Listeria monocytogenes. The results showed that β-CD effectively formed inclusion complexes with SEO in satisfactory yields. The antimicrobial activity of the SEO in prepared complexes with β-CD was exhibited against L. monocytogenes and S. aureus and was proportional to their concentrations but was less pronounced. [ABSTRACT FROM AUTHOR]

This study focused on identifying the effect of the laser wavelengths used in cleaning some manifestation damage appearing in pigments used on archaeological cartonnage preserved in the Egyptian Museum, Egypt. The manifestations of damage appear as mud, resin, color, dust and microbiological damage stains. Lasers were chosen as one of the modern applications that give good results when cleaning the pigment materials without making direct contact with the material. Accordingly, lasers with a wavelength of 532 and 1064 nm were tested to identify their effect on stains caused by pigments and to choose the best one for use in cases similar to those materials in the future. This study was conducted to identify the effect of the selected wavelengths and choose the best ones to apply to the archaeological model. The evaluations were conducted using several tests and analyses, such as digital microscopy, X-ray florescence, Fourier transform infrared spectroscopy, and Handy colorimetry to evaluate that effect of lasers with a wavelength of 532 and 1064 nm to remove stains. The experimental study demonstrated the good effect of the Nd:YAG laser with a wavelength of 1064 nm compared with that of the 532 nm laser. The results of using the Nd:YAG laser proved the good effect of removing all stains compared with the 532 nm laser, which caused big changes when used to clean the stains on the pigment's surfaces; it also did not help in removing or reducing some stains such as mud stains. According to these results, the good effect of the Nd:YAG laser (1064 nm) make it more suitable for cleaning than that of the Nd:YAG laser (532 nm), which is not recommended for use as it gave bad results when applied. [ABSTRACT FROM AUTHOR]

Highlights: A hidden portrait of Werner Tübke's father was revealed. The state of the painting, the texture of the author's brushstroke, the technique of applying the paint layer, the artist's work on the composition, and the types of pigments and binders used were identified. The unique artistic language of Werner Tübke at an early stage of the artist's work was examined. The grounds have been laid for the further comparison of Tübke's early paintings with his later works, as well as his contemporaries' and predecessors'. This article presents the results of technical studies of the oil painting by the artist of German origin Werner Tübke "Hiroshima I" (1958). The creative heritage of this author has not been studied enough and represents scattered data on the technology of painting and artistic techniques. The aim of this work was to determine the art materials and painting technology described in his diaries, using the example of his only painting represented in Russia: "Hiroshima I". For this purpose, an in situ approach was implemented using some simple museum instrumentations—UV-induced visible luminescence, infrared reflectography (IRR), radiography, portable X-ray fluorescence (XRF), Fourier transform Infrared spectroscopy (FT-IR), and polarizing microscopy using microprobes. As a result, the pigment composition of the painting layers could be determined, the painting technology refined, and a previously unknown hidden portrait of Werner Tübke's father revealed. [ABSTRACT FROM AUTHOR]

Magnesium ferrite nanoparticles with inverse spinel structure have attracted much attention because of their excellent structural, magnetic and electrical properties. Our goal is to study the structural, electrical and dielectric properties of Lithium doped Mg 1-x Li x Fe 2+ᵟ O 4 where x = (0.0, 0.05, 0.10, 0.15, 0.20) synthesized by sol-gel method. Sintering of the material was followed at 950 °C for 4 h. The characterization of the samples was done by X-ray diffraction (XRD) technique used to analyze the structural properties of the sample which confirmed the cubic structure without any secondary phase. Fourier transform infrared spectroscopy (FT-IR) confirmed the formation spinel structure. Dielectric and impedance studies of the samples in frequency range of 20 Hz to 3 MHz at room temperatures was done by using Precision Component Analyzer. DC conductivity was measured using two probe method and that showed increasing trend with increasing temperature. It is demonstrated that the doped samples showed highly improved properties than that of pure sample. The highest value of conductivity for x = 0.2 is 1.8 × 10−3 S/m. The increased conductivity and improved stability of the samples make them potential candidate for the environmental, industrial and many other biomedical applications. [ABSTRACT FROM AUTHOR]

A new method of reflection anisotropy spectroscopy (RAS) with increased mid-IR efficiency owing to the use of a Fourier transform infrared (FT-IR) spectrometer has been developed. An optical setup was implemented using a photoelastic modulator (PEM) to modulate the direction of linear polarization of the probe beam originating from the Michelson interferometer. An original measurement algorithm was proposed to eliminate the influence of spectral inhomogeneity of the PEM efficiency on the obtained spectra using appropriate calibration. It was shown that to preserve the sign of the RAS signal, it is necessary to use a specialized procedure for phase correction of the interferogram registered by the FT-IR spectrometer. In the visible range, good agreement was confirmed between the obtained reflection anisotropy (RA) spectra of a semiconductor crystal and the results of independent measurements using a conventional diffraction-grating spectrometer–based setup. The RA spectrum of a III–V semiconductor heterostructure in the mid-infrared range (λ up to 8 µm) is demonstrated. Application of the developed FT-IR RAS method to layered black phosphorus has enabled characterization of anisotropic interband transitions in this graphene-like semiconductor crystal. Graphical Abstract This is a visual representation of the abstract. [ABSTRACT FROM AUTHOR]

The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR) and the frontier energy level analysis of 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one (DMP3H), have been all examined using density functional theory (DFT) methods. Comparisons are made between predicted DFT geometrical parameters and experimental values and also the same performed between the theoretical vibrational wavenumbers and observed data. Chemical reactivity of DMP3H has been studied using DFT/PBEPBE approach that includes frontier orbital energies, optical characteristics and chemical descriptors. Additionally, the cytotoxic activity of the bioactive ligand has been checked against human cancer cell lines A549 and MCF-7 in vitro by the MTT assay. Hence, the docking and in vitro activity against cancer cell lines display positive results and the present ligand performance appears to be a promising way for anticancer agents with better efficacy. [ABSTRACT FROM AUTHOR]

Germination of seed to seedling is a physiological process that triggers a cascade of biochemical reactions. The quality of irrigation water can directly affect the early growth stages of a plant. Seeds of Trigonella foenum-graecum L. (fenugreek) were exposed to three sodium halides, i.e., NaCl (50 & 100 ppm), NaI (50 & 100 ppm), and NaF (50 & 100 ppm) for two weeks. Seeds grown without the addition of sodium halides were taken as a control for comparison. Seedlings were harvested on the 15th day of sowing and the root and shoot length were recorded. Leaves, shoot, and root was separated, encapsulated in potassium bromide, and then loaded for Fourier transform infrared spectroscopy (FTIR) analysis. A slight increase (16.66%↑) in shoot length was observed with 50 ppm NaCl but 100 ppm NaCl did not show any change in seedling length as compared to the control. 50ppm NaI did not show any change in root length but shoot length was slightly decreased (16.66%↓), and 100ppm NaI showed reduced root (12.5%↓) and shoot length (25%↓) as compared to control. The seeds treated with NaF 100 ppm had the lowest shoot (50%↓) and root length (37.5%↓) among all treated and untreated groups. Unique FT-IR spectral patterns in control and treated seedlings indicate some conformational changes in macromolecules with sodium halide treatment. The overall absorption peaks of treated roots and stems were slightly different from the leaves. The effect of treatment on seedlings was found in the following order; NaCl < NaI< NaF. [ABSTRACT FROM AUTHOR]

Bacillus cereus JCM44 was isolated from the soil samples collected from the Kanyakumari district of Tamil Nadu, using a minimal agar medium. It was characterized by its ability to biotransform chitin into chitosan at 30°C for 48 h. The Chitosan (CS) was recovered by using 0.1N Sodium hydroxide and 2% acetic acid. It was confirmed by iodine solution with dark purple colouration and qualitatively identified by acetone and ethanol. CS formation has been identified from X-ray diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FTIR). Scanning Electron Microscopy (SEM) analysis elucidated the formation of an average size of 349 nm to 1µm with the morphology of a non-porous, smooth membrane with irregular shape and crystallite. The Zeta potential study of the bacterially synthesized chitosan showed their excellent stability with a surface charge of -2.28 mV. Bacterially Synthesized Chitosan (BSC), with a polydispersity index (PDI) value of 0.626 indicates the aggregation of particles. The peaks of higher wavenumber confirm the formation of blend in Bacterially Synthesized Chitosan (BCS) at OH and NH was denoted. The XRD analysis of the BSC detected the crystallinity of the samples when compared to the commercial chitosan. [ABSTRACT FROM AUTHOR]

Earthworms are frequently employed in terrestrial eco-toxicological investigations and are regarded as domain soil creatures. The current study focused to assess the toxicity and bioconversion capability of the earthworm Eudrilus eugeniae after exposed to various concentrations of petroleum and engine oil–contaminated soil. In each treatment, totally ten clitellated earthworms were introduced and maintained for 20 days by providing suitable moisture level of 70–80%. The survival rate and reproductive indices and the nutrient analysis in petrol and engine oil-contaminated soil were examined. The Fourier transform infrared spectroscopy (FTIR) was performed in the gut tissue of earthworm to determine the changes in functional group of an organism. The findings clearly demonstrated that the earthworm E eugeniae with high rate of acclimatization in contaminated soil led to drop down in the macro- and micronutrients due to nutrient mineralization. The FTIR analysis reveals the alteration of important functional groups such as alkenes, nitro groups, alkyl halides, amines, and ester compounds in the earthworm gut region earthworm exposed to petroleum and engine oil-contaminated soil. [ABSTRACT FROM AUTHOR]

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The goal of this work is to study the thermal behavior and the antibacterial properties of a MgAl-CO3 layered double hydroxide (LDH), which demonstrated high efficiency in removing chromium (VI) from contaminated industrial wastewater. The compound has been synthesized via co-precipitation route (direct method) followed by hydrothermal treatment, obtaining nanoscopic crystallites with a partially disordered (turbostratic) structure. After its synthesis, the compound was characterized by means of X-ray powder diffraction, field emission scanning electron microscope, inductively coupled plasma atomic emission spectroscopy and analysis and Fourier transform infrared spectroscopy. On the other hand, with the view to check the drug delivery and surgical tools usage of MgAl-CO3, antibacterial tests, performed according to the Kirby–Bauer method, revealed the inability the growth of the pathogenic bacterial strains. Thermogravimetry and differential thermal analysis revealed that evolution of water from the material occurs in two stages upon heating and a noticeable interaction takes place between water (in the vapor phase) and MgAl-CO3. Kinetic analysis of both steps provides almost constant values of activation energy, with the following average values in the range 0.1 < a < 0.9: E1 = (66 ± 9) kJ mol‒1; E2 = (106 ± 7) kJ mol‒1. Finally, prediction of reasonable reaction times extrapolated at 25 and 37 °C has been made from kinetic parameters of the first step, while almost unrealistic reaction time values were determined using the same procedure with kinetic parameters related to the second step. [ABSTRACT FROM AUTHOR]

In this study, the functional group contents of coals of different geological ages to be used in hydrogen production by electrolysis were examined by Fourier Transform Infrared Spectroscopy (FT-IR) analysis, and parametric studies were carried out with the coal type with the highest functional group content. In the parametric studies, the effect of Fe2+ ions with known catalytic activity in coal electrolysis, the effects of electrode activation, different electrode materials, temperature, coal concentration and distance between electrodes on current density were investigated. Also, long-term performance test was carried out. It was found that, the highest current density values were observed in the presence of Fe2+ ions, at the activated Zn/Zn electrode material and at the nearest electrode distance. In addition to these results, it was determined that instead of high temperatures, high current density values can be obtained at relatively low temperatures such as 50°C and lower coal concentrations. • CAWE was investigated with high functional group content coal at low calorific value. • CAWE process was carried out at lower potential and at lower temperature. • Highest current density was seen with Zn electrode pair, cheaper than Pt electrode. • High current density could be achieved by using relatively little coal. [ABSTRACT FROM AUTHOR]

Pectin is widely used as the main polymer in cosmetics, pharmaceuticals, and biomedical applications. The pectin utilization in diverse fields can contribute to fruit waste processing since waste such as fruit peel serves as a pectin source. This study is aimed to analyze the extraction temperature effect on the physicochemical properties of extracted pectin from various tropical fruit peel waste. In this study, we determined the extracted pectin’s physicochemical properties from peel wastes of tropical fruits like papaya, lime, lemon, and dragon fruit using 3% citric acid at 65 and 90°C. A higher pectin yield resulted from a higher extraction temperature of 90oC (8.78 to 27.03 %) than that obtained at 65oC (5.78 to 17.71 %). The spectra of Fourier transform infrared (FT-IR) mainly showed the degradation of pectin, specifically in the cases of papaya, lime, and lemon, indicated by the higher OH peak intensity. All samples extracted were high methoxyl pectin (HM), with degrees of esterification (DE) ranging from 56.98 to 89.63%. Among the fruit peels studied, only the lemon peel pectin extracted at 90°C, with anhydrouronic acid (AUA) content of 77.35%, meets the criteria for food additives and pharmaceutical purposes. [ABSTRACT FROM AUTHOR]

The development of Ce-based materials is directly dependent on the catalyst surface defects, which is caused by the calcination steps required to increase structural stability. At the same time, the evaluation of cerium's redox properties under reaction conditions is of increasing relevant importance. The synthesis of Ce-UiO-66 and CeZr-UiO-66 and their subsequent calcination are presented here as a simple and inexpensive approach for achieving homogeneous and stable CeO2 and CeZrOx nanocrystals. The resulting materials constitute an ideal case study to thoroughly understand cerium redox properties. The Ce3+/Ce4+ redox properties are investigated by H2-TPR experiments exploited by in situ FT-IR and Ce M5-edge AP-NEXAFS spectroscopy. In the latter case, Ce3+ formation is quantified using the MCR-ALS protocol. FT-IR is then presented as a high potential/easily accessible technique for extracting valuable information about the cerium oxidation state under operating conditions. The dependence of the OH stretching vibration frequency on temperature and Ce reduction is described, providing a novel tool for qualitative monitoring of surface oxygen vacancy formation. Based on the reported results, the molecular absorption coefficient of the Ce3+ characteristic IR transition is tentatively evaluated, thus providing a basis for future Ce3+ quantification through FT-IR spectroscopy. Finally, the FT-IR limitations for Ce3+ quantification are discussed. [ABSTRACT FROM AUTHOR]

Seaweeds are an enormous origin of biologically active components. Brown macroalgae are of tremendous interest at the moment because they contain a variety of bioactive substances that can be used for different therapeutic purposes. This study is focused on the one profusely available brown alga in the coastal area of Okha, Gujarat, Sargassum tenerrimum. Qualitative and quantitative phytochemical analyses were conducted for various bioactive compounds using different types of extracts. Further Fourier transform infrared spectroscopy (FTIR) and Reversed-phase high-performance liquid chromatography (RP-HPLC) analysis was conducted for confirmation of the functional group and the particular compound. An evaluation of qualitative phytochemical analysis revealed the existence of alkaloid, flavonoid, phenol, glycoside, tannin, terpenoid, steroid, coumarin and anthraquinones. Quantitative analysis of phytochemicals revealed that the S. tenerrimum. They contain a good amount of total phenolic content (68.13±2.55 mg GAE/gm), total flavonoid content (93.30±2.88 mg QE/gm) and total tannin content (93.13±2.8 mg TAE/gm) in the methanolic extract, which may have several antioxidant properties. The results based on FT-IR analysis revealed the presence of functional groups like alcohol, phenol, aliphatic, anhydrides, Aromatics, and Aliphatic amines. RP-HPLC analysis of methanolic extract confirmed the presence of gallic acid and quercetin. The presence of the phenolic compounds, flavonoids and several functional groups render good DPPH and HRSA activity, indicating this algal extract's medicinal properties. The conclusion put out is that Sargassum tenerrimum represents a vast source of biologically active substances with antioxidant potential that may be investigated for the pharmaceutical, cosmetic, and functional food sectors. [ABSTRACT FROM AUTHOR]

The early and accurate detection of colorectal cancer (CRC) significantly affects its prognosis and clinical management. However, current standard diagnostic procedures for CRC often lack sensitivity and specificity since most rely on visual examination. Hence, there is a need to develop more accurate methods for its diagnosis. Support vector machine (SVM) and feedforward neural network (FNN) models were designed using the Fourier transform infrared (FT-IR) spectral data of several colorectal tissues that were unanimously identified as either benign or malignant by different unrelated pathologists. The set of samples in which the pathologists had discordant readings were then analyzed using the AI models described above. Between the SVM and NN models, the NN model was able to outperform the SVM model based on their prediction confidence scores. Using the spectral data of the concordant samples as training set, the FNN was able to predict the histologically diagnosed malignant tissues (n = 118) at 59.9–99.9% confidence (average = 93.5%). Of the 118 samples, 84 (71.18%) were classified with an above average confidence score, 34 (28.81%) classified below the average confidence score, and none was misclassified. Moreover, it was able to correctly identify the histologically confirmed benign samples (n = 83) at 51.5–99.7% confidence (average = 91.64%). Of the 83 samples, 60 (72.29%) were classified with an above average confidence score, 22 (26.51%) classified below the average confidence score, and only 1 sample (1.20%) was misclassified. The study provides additional proof of the ability of attenuated total reflection (ATR) FT-IR enhanced by AI tools to predict the likelihood of CRC without dependence on morphological changes in tissues. Graphical Abstract [ABSTRACT FROM AUTHOR]

Coal gasification slag (CGS) is an industrial solid waste produced during coal gasification, and it is mostly deposited on the land at present, resulting in serious environmental pollution. In order to promote its resource utilization, geopolymer was synthesized from CGS in this study. The influence of important factors containing the water-solid ratio, alkali activator dosage, activator modulus and curing temperature on the mechanical properties and microstructure of geopolymers were investigated. Micromorphology, chemical composition, mineralogy and chemical bonding of the geopolymer were assessed by scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDX), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR), respectively. Results indicate that the compressive strength of geopolymer can be improved by reducing the amount of initial water. The optimal mechanical properties of geopolymer are obtained when the alkali activator dosage is 25 % and the activator modulus is 1. The moderate temperature (e.g. 60 °C) is the most favorable to the compressive strength development of geopolymer. Under these optimal conditions, the 90 days compressive strength of the CGS-based geopolymer (CGSG) can reach 58.3 MPa. The Si/Al molar ratio of the geopolymer gels is between 2.0 and 3.1, and the Al/Na molar ratio is around 1.0. These results can provide a reference for recycling of the CGS and production of eco-friendly building materials. • CGSG with high compressive strength was successfully synthesized. • The mechanical properties of CGSG are better when the Si/Al molar ratio of geopolymer gel is high. • A moderate temperature of 60 ℃ is the most favorable for the development of compressive strength of CGSG. [ABSTRACT FROM AUTHOR]

The purpose of this study was to determine the effect of electron beam irradiation (EBI) at a dose of 25 kGy on the stability and antioxidant properties of resveratrol (RSV), a nutraceutical with clinically proven activity. The electron paramagnetic resonance (EPR) method was used to evaluate the concentration of free radicals after irradiation. Minor changes in chemical structure due to free radicals induced by EBI were confirmed by FTIR spectroscopy. HPLC and HPLC-MS analysis ruled out the appearance of degradation products after irradiation. In addition, HPLC analysis confirmed the absence of trans- to cis-resveratrol conversion. Changes in the antioxidant potential of RSV after irradiation were studied using DPPH, ABTS, CUPRAC, and FRAP techniques. It was confirmed that EBI favorably affected the antioxidant properties of tests based on the HAT mechanism (increase in DPPH and CUPRAC tests). [ABSTRACT FROM AUTHOR]

In the field of nanomedicine, copper oxide nanoparticles (CuO NPs) are remarkable and foremost transition metal oxides having engrossing features. Their green synthesis is getting popularity as future antimicrobials due to cost effective, ecofriendly and simplicity. In this study, CuO NPs were synthesized from Aerva javanica (kapok bush or desert cotton) leaf extract which is well known for its medicinal properties. Antimicrobial potential of A. javanica synthesized CuO NPs was assessed against multi drug resistant bacterial and fungal strains. CuO NPs synthesised in this study were characterized using Uv-Visible, X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FT-IR), Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray Spectroscopy (EDXS). These fabricated CuO NPs were studied for their antimicrobial activity using disc diffusion method against multi drug resistant bacterial and fungal strains. Uv-Vis with absorbance band of 255nm confirmed the CuO NPs. XRD pattern distinctive structural peaks that confirmed the typical monoclinic CuO NPs structure. The average measured diameter of CuO NPs by XRD was 5.5 nm. FT-IR spectrum 1378 cm-1-1524 cm-1 displayed CuO vibrations. SEM studies revealed the spherical and agglomerated synthesized CuO nanoparticles. EDXS showed strong peak of copper and oxygen and low peak of carbon elements due to capping of biomolecules. CuO NPs exhibited significant (p<0.005) antimicrobial activity against resistant bacterial strains. However, the significant inhibitory effect was reported in gram negative as compared to gram positive bacterial strain. CuO NPs showed significant (p<0.005) antifungal activity. However, Aspergillus exhibited higher sensitivity as compared to Candida. Based upon our results, it can be anticipated that biologically synthesized CuO NPs can play role as promising therapeutic agents in nanomedicine field. [ABSTRACT FROM AUTHOR]

Idebenone (IDE) is a powerful antioxidant that is potentially active towards cerebral diseases, but its low water solubility and fast first pass metabolism reduce its accumulation in the brain, making it ineffective. In this work, we developed cyclodextrin-based chitosan nanospheres (CS NPs) as potential carriers for nose-to-brain targeting of IDE. Sulfobutylether-β-cyclodextrin (SBE-β-CD) was used as a polyanion for chitosan (CS) and as a complexing agent for IDE, permitting its encapsulation into nanospheres (NPs) produced in an aqueous solution. Overloading NPs were obtained by adding the soluble IDE/hydroxypropyl-β-CD (IDE/HP-β-CD) inclusion complex into the CS or SBE-β-CD solutions. We obtained homogeneous CS NPs with a hydrodynamic radius of about 140 nm, positive zeta potential (about +28 mV), and good encapsulation efficiency and drug loading, particularly for overloaded NPs. A biphasic release of IDE, finished within 48 h, was observed from overloaded NPs, whilst non-overloaded CS NPs produced a prolonged release, without a burst effect. In vitro biological studies showed the ability of CS NPs to preserve the antioxidant activity of IDE on U373 culture cells. Furthermore, Fourier transform infrared spectroscopy (FT-IR) demonstrated the ability of CS NPs to interact with the excised bovine nasal mucosa, improving the permeation of the drug and potentially favoring its accumulation in the brain. [ABSTRACT FROM AUTHOR]

In this study, structural, thermal, and hydrogen (H2 ) adsorption properties of natural analcime-rich zeolite tuff (A) from Trakya (Turkey) and that of acid-treated forms investigated. Analcime mineral was treated with 0.1, 0.5, 1, 2, and 3 M HCl solutions at 80 °C for 5 h. Differences in structural and thermal behaviors of the analcime samples before and after acid- treatment were examined by X-ray fluorescence spectroscopy (XRF), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy with detector x-ray energy dispersive (SEM-EDX), thermal analysis (TG-DTG-DTA) and nitrogen adsorption methods. Micropore volume, micropore area, and specific surface area values of the acid-treated analcimes were very high compared to the natural analcime sample. It was found that the acid-treated analcime zeolites with a high SiO2 /Al2 O3 ratio exhibited higher H2 adsorption capacity and thermal stability. H2 adsorption capacities of natural and acid-treated analcimes at 77 K up to 100 kPa were found between 0.255 and 0.632 mmol/g. The hydrogen adsorption capacities of analcime samples increases in the order A < 05HA < 01HA < 1HA < 2HA < 3HA. Additionally, it was determined that the hydrogen adsorption capacity of analcime samples had an almost linear connection to the BET surface areas. [ABSTRACT FROM AUTHOR]

Postmortem chemical transformation of bone bioapatite can take place during early diagenesis, resulting in a more thermodynamically stable mineral phase. This paper examines the impact of a one year postmortem interval on unburnt and burnt bone's structural and chemical alterations. This question is of importance for the reconstruction of funerary practices involving cremation in the archaeological record, as well as forensic anthropological investigations. Fleshed pig (Sus scrofa) tibiae were left exposed in a field, then collected at 14, 34, 91, 180, and 365 day intervals prior to being burnt in an outdoor fire (≤750 °C bone temperature). Fresh (fleshed) tibiae acted as unburnt and burnt controls. Also included in the study were two cremated human bone fragments from Middle–Late Neolithic (ca. 3300–2500 BCE) Ireland. Samples were analyzed for major and trace elements using an electron microprobe wavelength dispersive analyzer and molecular structures using Fourier transform infrared spectroscopy. Linear regression, principal component analysis, linear discriminant analysis, and multivariate analysis of variance were performed for statistical analysis. Results indicate that the concentrations of elements associated with extracellular fluid (K, Na, and Cl) change with the postmortem interval (PMI) and survive burning. K values under 0.07 ± 0.01 wt% in the inner and mid-cortical zones of burnt bones suggest that bones were not burnt immediately after death. Using this criterion, results from the archaeological samples would indicate a PMI of at least weeks to months prior to cremation. Ca, P, Fe, Al, Si, and Sr are not significantly altered with burning, and Fe, Al, Si, and Sr are also unaffected by the PMI. In unburnt bones increased crystallinity and carbonate loss are detectable in <1 year, but both are obscured by burning. Structurally, the carbonate to phosphate ratio (C/P), the phosphate high temperature, and cyanamide to phosphate (CN/P) are the most useful ratios for discriminating between unburnt and burnt bones. Graphical Abstract [ABSTRACT FROM AUTHOR]

In this study, poly(N-methylpyrrole-Tween20/3-methylthiophene) coatings were electrodeposited on carbon steel type OLC 45 by electrochemical techniques in oxalic acid solution. Surfactant Tween 20 as a dopant ion employed during electropolymerization can have an important influence on the corrosion protection of this coating by obstructing the penetration of aggressive sulfate ions. The new composite coatings have been analyzed electrochemically, spectroscopically and morphologically by cyclic voltammetry, Fourier transform infrared spectroscopy (FT-IR) and scanning electron microscopy (SEM) methods. Corrosion protection consideration of PNMPY-TW20/P3MT-coated OLC 45 has been analyzed by potentiostatic and potentiodynamic polarization, open circuit potential and electrochemical impedance spectroscopy (EIS) measurements in 0.5 M H2SO4 medium. The corrosion rate of PNMPY-TW20/P3MT-coated OLC 45 has been indicated to be ~10 times reduced compared to uncoated OL 45, and the corrosion protection efficiency of the coating is above 90%. The greatest efficacy is achieved by PNMPY-TW20/P3MT composite by electrodeposition at 5 mA/cm2 and 3 mA/cm2 current densities applied and at 1200 mV potential applied in 5:1 and 3:5 molar ratios. The PNMPY-TW20/P3MT coating realized by the galvanostatic method exhibited a non-damaging surveying after 96 h of immersion in the aggressive medium, further verifying its excellent protection capacity. The consequences of the corrosion experiments clearly divulged that PNMPY-TW20/P3MT coatings ensure a very good anticorrosion protection of OLC 45 in aggressive medium. [ABSTRACT FROM AUTHOR]

Spectroscopic analysis has become an essential part of the rapidly growing field of microplastic (MP) research. Here, we introduce a simple sample preparation method that dramatically improves results from Fourier transform infrared (FT-IR) analysis of MP and other environmental fibers. Our method provides cost-effective, reliable, high-quality spectra that achieve high-matching scores to polymer libraries. The efficacy of this method is demonstrated with two environmental datasets from Singapore and Phnom Penh that were collected while sampling for atmospheric MPs. The method developed and applied in this study is a simplification of the KBr method, where the analyzed fiber is pressed to a thickness of <10 μm; however, no KBr powder is required. For the combined dataset, 379 non-pressed fibers were analyzed with 193 (51%) returning a search score of ≥80% (chosen minimum search score threshold) and 259 pressed fibers, with 254 (98%) returning a search score of ≥80%. Direct comparisons of fibers before and after pressing show that the highest individual search score, and average search score from multiple single-point measurements, is overwhelmingly higher following our method. Our method immobilizes and improves the surface of the fiber, by creating a wider and uniform area for measurements. For FT-IR operators, this saves considerable time, improves reliability of the analysis, and, importantly, provides reproducibility of the spectra generated. Graphical Abstract [ABSTRACT FROM AUTHOR]