Ultraviolet-visible Spectra Research Articles

Mineralogical Characteristics of Color-Changing Garnet and the Effect of Light Path Length on Color

The color-changing garnet displays the “alexandrite effect”, changing from green in daylight to purplish-red under incandescent light. The mineralogical characteristics of color-changing garnet is analyzed using Raman spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, an electron probe, and laser ablation-inductively coupled plasma-mass spectrometry (LA-ICP-MS). The color of garnets with different thicknesses was calculated using the International Commission on Illumination (CIE 1976) L*a*b* uniform color system. The results revealed the presence of rutile inclusions in color-changing garnet. Strong absorption in both the blue-violet zone and orange-yellow zone was the main cause for the color-changing effect of garnet. The distribution pattern of rare earth elements (REE) was left-leaning, showing the enrichment of heavy rare earth elements (HREE) and depletion of light rare earth elements (LREE). As the total Cr and V concentrations increased, the area of the 574 nm absorption peak in the UV-Vis spectrum also increased, leading to a more significant variation in color ΔE*ab. The light path length of the gemstone had a significant impact on the extent of the color-changing effect. The color difference reached a maximum and the color-changing effect was most visible when the thickness of the gemstone was 5 mm.

Characterization and Biomedical Applications of Green-Synthesized Selenium Nanoparticles Using Tridax procumbens Stem Extract.

Background Selenium nanoparticles (SeNPs) are one of the metal nanoparticles that have been widely utilized for their anti-microbial, anti-oxidant, anti-inflammatory activities, and other biomedical applications. Tridax procumbens (TP) stem extract is a promising herb species rich in flavonoids, tannins, alkaloids, phytosterols, and hydroxycinnamates, which play a major role in wound healing applications. Aim The study aims to synthesize SeNPs using TPstem extract, characterizations, and its biomedical applications. Materials and methods SeNPs were synthesized using TP stem extract. The green synthesis of SeNPs was confirmed by ultraviolet-visible (UV-vis) spectra analysis. The synthesized SeNPs were characterized using Fourier-transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). The agar well diffusion method was utilized to evaluate the anti-bacterial properties of the green synthesized SeNPs using TP stem extract. The anti-oxidant effect of SeNPs was tested using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, ferric-reducing anti-oxidant power assay (FRAP), and hydroxyl radical scavenging assay (H₂O₂). The anti-inflammatory effect was investigated using the bovine serum albumin assay and egg albumin denaturation method, and the cytotoxic effect of the green synthesized SeNPs was tested using the brine shrimp lethality (BSL) assay. Results The green synthesis of SeNPs was confirmed using different types of analysis techniques. The characterizations were done by UV-visible spectroscopy analysis, exhibiting a maximum peak at the range of 330 nm. SEM analysis revealed the shape of the nanoparticle to be hexagonal. The agar well diffusion method exhibited the anti-bacterial efficacy of SeNPs against wound microorganisms with a zone of inhibition of 14.6 mm for Escherichia coli (E. coli), 15.8 mm for Staphylococcus aureus (S. aureus), and 15.4 mm for Pseudomonas aeruginosa (P. aeruginosa). The TP stem-mediated SeNPs showed potential effects in anti-oxidant, anti-inflammatory, and cytotoxic activity, which shows very little toxicity. Conclusion Overall, the green synthesis of TP-stem-mediated SeNPs has great potential in biomedical applications. Thus, the synthesized SeNPs exhibit significant anti-bacterial efficacy against wound pathogens. The TP stem-mediated SeNPs showed potential effects in anti-oxidant, anti-inflammatory, and cytotoxic activity, which shows low toxicity. Furthermore, the green-synthesized SeNPs can be utilized in therapeutic management.

A Highly Sensitive and Selective Fluorescent Sensor for Folic Acid Detection Based on D-penicillamine Stabilized Ag/Cu Alloy Nanoclusters.

In this work, a highly sensitive and selective method for detecting folic acid (FA) was developed using D-penicillamine (DPA) stabilized Ag/Cu alloy nanoclusters (DPA@Ag/Cu NCs). The yellow emission of DPA@Ag/Cu NCs was found to be quenched upon the addition of FA to the system. The fluorescence intensity quenching value demonstrated a linear relationship with FA concentrations ranging from 0.01 to 1200 μM, with a limit of detection (LOD) of 5.3 nM. Furthermore, the detection mechanism was investigated through various characterization analyses, including high resolution transmission electron microscopy, fluorescence spectra, ultraviolet-visible absorption spectra, and fluorescence lifetime. The results indicated that the fluorescence quenching induced by FA was a result of electron transfer from FA to the ligands of DPA@Ag/Cu NCs. The selectivity of the FA sensor was also evaluated, showing that common amino acids and inorganic ions had minimal impact on the detection of FA. Moreover, the standard addition method was successfully applied to detect FA in human serum, chewable tablets and FA tablets with promising results. The use of DPA@Ag/Cu NCs demonstrates significant potential for detecting FA in complex biological samples.

Evaluation of Serum Biochemical Parameters in Male Wistar Rats Administered with Azadirachta Indica Silver Nanoparticles

The excessive exposure to silver nanoparticles (AgNPs) has raised concerns about their possible risks to the human health. This study investigated the effects of administering silver nanoparticles on serum biochemical parameters in male wistar rats. Synthesis of AgNPs from AgNO3 and plant extract was achieved using standard methods. At the same time, the characteristic peak of the synthesized AgNPs was determined using a UV-VIS spectrophotometer at a resolution of 1 nM. The crystal structure of AgNPs was determined using the Fourier Transform Infrared Spectroscopy (FTIR), while kidney and liver function parameters were carried out using serum with the aid of biochemical kits. A total of sixteen male wistar rats were randomly allotted into four experimental groups of four rats per group. Group 1 served as the control and received potable water. Groups two, three and four were orally administered with varying concentrations of silver nanoparticles (AgNPs) at 100, 250 and 500 mg/kg daily for two weeks respectively. Following cessation of treatments, rats were sacrificed under anaesthetization, and serum samples were collected for analysis. The result revealed that the absorption characteristic peak of the ultraviolet-visible spectrum of the silver nanoparticles synthesized was 450 nM. It was also observed that the urea, creatinine, and potassium ion (K+) had no significant difference (P>0.05). However, the values of total bilirubin (11.00±3.68 mg/dl) and Sodium ion (140.00±3.54) in group 4 decreased significantly (P<0.05) when compared to group 2, 3 and the control group. Also, it was observed that there is a significant increase (P<0.05) in the value of Chloride ion in all the administered group when compared to the control. Synthesized silver nanoparticles from A. indica also affected the level of liver parameters such as ALT, ALP, TP AST, and Albumin in a non-significant way. This study found no evidence of hazardous effects from silver nanoparticles, which could be attributed to the minimal dosage of AgNPs or the nanoparticles' source.

Lunar Lithium-7 Sensing (δ7Li): Spectral Patterns and Artificial Intelligence Techniques.

Lithium, a critical natural resource integral to modern technology, has influenced diverse industries since its discovery in the 1950s. Of particular interest is lithium-7, the most prevalent lithium isotope on Earth, playing a vital role in applications such as batteries, metal alloys, medicine, and nuclear research. However, its extraction presents significant environmental and logistical challenges. This article explores the potential for lithium exploration on the Moon, driven by its value as a resource and the prospect of cost reduction due to the Moon's lower gravity, which holds promise for future space exploration endeavors. Additionally, the presence of lithium in the solar wind and its implications for material transport across celestial bodies are subjects of intrigue. Drawing from a limited dataset collected during the Apollo missions (Apollo 12, 15, 16, and 17) and leveraging artificial intelligence techniques and sample expansion through bootstrapping, this study develops predictive models for lithium-7 concentration based on spectral patterns. The study areas encompass the Aitken crater, Hadley Rima, and the Taurus-Littrow Valley, where higher lithium concentrations are observed in basaltic lunar regions. This research bridges lunar geology and the formation of the solar system, providing valuable insights into celestial resources and enhancing our understanding of space. The data used in this study were obtained from the imaging sensors (infrared, visible, and ultraviolet) of the Clementine satellite, which significantly contributed to the success of our research. Furthermore, the study addresses various aspects related to statistical analysis, sample quality validation, resampling, and bootstrapping. Supervised machine learning model training and validation, as well as data import and export, were explored. The analysis of data generated by the Clementine probe in the near-infrared (NIR) and ultraviolet-visible (UVVIS) spectra revealed evidence of the presence of lithium-7 (Li-7) on the lunar surface. The distribution of Li-7 on the lunar surface is non-uniform, with varying concentrations in different regions of the Moon identified, supporting the initial hypothesis associating surface Li-7 concentration with exposure to solar wind. While a direct numerical relationship between lunar topography and Li-7 concentration has not been established due to morphological diversity and methodological limitations, preliminary results suggest significant economic and technological potential in lunar lithium exploration and extraction.

A theoretical study of the electron paramagnetic resonance spectra and local environment in copper(II) complexes with different imidazole and chlorido ligands.

Copper(II) chloride anionic coordination complexes with different imidazole-derived ligands due to the potential cytotoxic activity play the important role in protein. By investigating the experimental electron paramagnetic resonance (EPR) and ultraviolet-visible (UV-vis) spectra of [CuCl(C6H10N2)4]Cl, [CuCl(C6H10N2)4]Cl, [CuCl2(C4H6N2)4], and [Cu2Cl2(C5H8N2)6]Cl2·2H2O, the local structure of the corresponding Cu2+ centers and the role of different ligands are obtained. Based on the well-agreed EPR parameters and the d-d transitions (10Dq), the four Cu2+ centers show tetragonal and orthorhombic distortion, corresponding to the different anisotropies of EPR signals. In addition, the general rules of governing the impact of methanol in imidazolylalkyl derivatives are also discussed, especially the influence on the local environment (symmetry, distortion, covalency, and crystal field) of above four copper(II) chloride anionic coordination complexes. Therefore, the obtained results in this study will be beneficial to provide a theoretical basis for the experimental design of desired copper-containing imidazolyl alkyl derivatives.

Redox behavior of unsubstituted cobalt phthalocyanine in nanostructured Langmuir-Schaefer films

Although the properties of unsubstituted metal tetrapyrroles in solutions have received attention in numerous work, the physico-chemistry of their thin films remains poorly investigated. In this work, we constructed thin films of unsubstituted cobalt phthalocyanine on the surface of quartz plates and indium tin oxide (ITO) electrodes using the Langmuir-Schaefer (LS) and drop casting techniques. In LS films, CoPc species are involved in strong intermolecular interactions, which result in formation of CoPc nanostructures and prominent changes in the ultraviolet-visible spectrum. Electrochemical reduction of CoPc in LS films at −0.9 V (versus silver chloride electrode) results in formation of Co(I) species. In contrast to the highly reactive nature of Co(I)Pc in solution, these species generated in thin films are relatively resistant to dioxygen due to the dense packing of CoPc units. These findings can further the development of CoPc-based resistive sensors utilizing not only common Co(II), but also Co(I) species, which may possess different sensitivity toward analytes.

Design of eco‐synthesized nanocomposites (PVA/TiO2) for promising agents in germicidal and photodecomposition behaviors

AbstractIn recent decades, there has been a significant surge in enthusiasm surrounding the topic of nanotechnology due to the rapid progress of innovation. The enhanced benefits exhibited by nanoparticles (NPs) in comparison to micro‐materials provide a diverse array of applications. Sustainable synthesis is a very efficient technique for producing nanomaterials using a simple, rapid, and eco‐friendly approach. In this investigation, titanium dioxide (TiO2) NPs were produced by combining the residue of coffee extract with PVA/TiO2 as an anchor material. The use of PVA/TiO2 substrates was employed to enhance the surface area of TiO2 NPs to enhance their characteristics. The TiO2 NPs/PVA nanocomposites (NCs) were characterized using procedures. The TiO2/PVA NCs exhibited an absorbance peak at 319 nm in the ultraviolet–visible spectrum, and the particle size was calculated to be 19.2 nm based on the data obtained from FE‐SEM and x‐ray diffraction analysis. Furthermore, an investigation was conducted to examine the photodecomposition and germicidal properties of the TiO2/PVA NCs. The TiO2/PVA NCs showed remarkable germicidal efficacy against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Pseudomonas aeruginosa. The investigation focused on examining the photodecomposition performance of the TiO2/PVA NCs in the presence of methylene blue (MB). The MB dye exhibited the greatest photocatalytic activity, reaching 89% within 70 min. Hence, the findings of this study indicate that the TiO2/PVA NCs have promising characteristics for use as both germicidal and photodecomposition properties.

Engineered K-doped ZnO/borneol based hydrogel composite material for led-based photocatalytic degradation of methylene blue and evaluation of antimicrobial activity

The significant improvement of decolorization and disinfection technologies has been a hotspot in wastewater reutilization. In this study, we realized a novel construction of K-doped nano-ZnO and borneol based hydrogel composite material (K-ZnO/B-hydrogel) by low-temperature in situ sol–gel growth. The techniques such as fourier transform infrared (FTIR), X-ray diffraction (XRD), x-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM) and X-ray energy dispersive spectroscopy (EDS) were applied to recognize the synthesized hydrogel. The results revealed that K-doped ZnO nanoparticles had been uniformly decorated onto the B-hydrogel. Ultraviolet-visible (UV–vis) absorption spectra showed that impurity doping of potassium element into ZnO could reduce the band gap, improving the visible light absorption efficiency. Under LED illumination, the photodegrading rate of K-ZnO/B-hydrogel was approximately 2.3 times greater than that of K-ZnO/B-hydrogel on methylene blue (MB) removal. Remarkably, aside from CO2 and H2O, no by-products were generated during the photodegradation process. In addition, the antimicrobial activities against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) of K-ZnO/B-hydrogel achieved up to 99.9%, which were at least 1.5 times higher than K-ZnO/B-hydrogel. This composite will push ahead with a closed-loop wastewater treatment system for dye and pathogenic microorganism disposal, which combines the excellent adsorption ability of hydrogel and the outstanding photocatalytic ability of ZnO nanoparticles with easy sample handling and separation, and help to eliminate secondary pollution.

Modulation of polyaniline memristive device switching voltage by nucleotide-free analogue of vitamin B12

Memristive devices offer essential properties to become a part of the next-generation computing systems based on neuromorphic principles. Organic memristive devices exhibit a unique set of properties which makes them an indispensable choice for specific applications, such as interfacing with biological systems. While the switching rate of organic devices can be easily adjusted over a wide range through various methods, controlling the switching potential is often more challenging, as this parameter is intricately tied to the materials used. Given the limited options in the selection conductive polymers and the complexity of polymer chemical engineering, the most straightforward and accessible approach to modulate switching potentials is by introducing specific molecules into the electrolyte solution. In our study, we show polyaniline (PANI)-based device switching potential control by adding nucleotide-free analogue of vitamin B12, aquacyanocobinamide, to the electrolyte solution. The employed concentrations of this molecule, ranging from 0.2 to 2 mM, enabled organic memristive devices to achieve switching potential decrease for up to 100 mV, thus providing a way to control device properties. This effect is attributed to strong aromatic interactions between PANI phenyl groups and corrin macrocycle of the aquacyanocobinamide molecule, which was supported by ultraviolet-visible spectra analysis.

Controllable Synthesis of Titanium Silicon Molecular Zeolite Nanosheet with Short b-Axis Thickness and Application in Oxidative Desulfurization.

Titanium silicon molecular zeolite (TS-1) plays an important role in catalytic reactions due to its unique nanostructure. The straight channel on TS-1 was parallel to the orientation of the short b-axis and directly exposed to the aperture of the 10-member ring with a diameter of 0.54 nm × 0.56 nm. This structure could effectively reduce the diffuse restriction of bulk organic compounds during the oxidative desulfurization process. As a kind of cationic polymer electrolyte, polydimethyldiallyl ammonium chloride (PDDA) contains continuous [C8H16N+Cl-] chain segments, in which the Cl- could function as an effective structure-directing agent in the synthesis of nanomaterials. The chain of PDDA could adequately interact with the [0 1 0] plane in the preparation process of zeolite, and then the TS-1 nanosheet with short b-axis thickness (6 nm) could be obtained. The pore structure of the TS-1 nanosheet is controlled by regulating the content of PDDA. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), N2 physical adsorption analysis, infrared absorption spectrum and ultraviolet-visible spectrum were used to determine the TS-1. The thinner nanosheets exhibit excellent catalytic performance in oxidative desulfurization of dibenzothiophene (DBT), in which the removal rate could remain at 100% after three recycles. Here, the TS-1 nanosheet with short b-axis thickness has a promising future in catalytic reactions.

Preparation and characterization of chiral carbon dots with red emission

Methods for the synthesis of chiral carbon dots (CDs) possessing bright long-wavelength emission are highly desirable. Here, we develop red-emissive chiral CDs from hydrothermal treatment of L-/D-lysine and o-phenylenediamine (OPD). Pure chiral CDs are obtained by filtration and dialysis. Ultraviolet-visible (UV–vis) absorption spectra, photoluminescence (PL) spectra, PL quantum yield (QY), and PL decay of the chiral CDs are thoroughly studied. The chiral CDs exhibit bright red fluorescence with PL QY in the range of 26.6%–42.2% in different solvents. Transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, and X-ray photoelectron spectroscopy (XPS) indicate that the chiral CDs have a mean particle size of 2.7 nm, and consist of graphite-like carbons and abundant functional groups at their surfaces. Circular dichroism spectroscopy shows new Cotton bands at about 300 and 610 nm for chiral CDs differed from those of L-/D-lysine, revealing the generation of optical chirality for CDs. Then transparent optical resins made of CDs/epoxy resin composites are prepared, possessing red fluorescence and circular dichroism, broadening potential applications of solid materials with chiroptical properties. Finally, we discuss the possible origins of chirality and fluorescence of the CDs. The exploitation of highly red-emissive chiral CDs may promote the development and application of chiral CDs.

Co-Ln (Ln = Ce ∼ Yb) bimetal complexes: Syntheses, structures and their applications as supercapacitor anode materials

In this present, 16 Co-Ln (Ln = Ce ∼ Yb) bimetallic complexes (named as complexes #1-#16 and abbreviated as CoLnPda) were synthesized. Among these complexes, complexes #1-#12 were two-dimensional layered, and complexes #13-#16 were three-dimensional block MOFs. Single crystal x-ray diffractometer (SXRD) and x-ray photoelectron spectrometer (XPS) were applied to confirm the components of the complexes and the oxidation state of the central atom. Optical microscopy, powder x-ray diffractometer (PXRD), Fourier transform infrared spectroscopy (FT-IR), and ultraviolet–visible spectrum (Uv–vis) were used to characterize the complexes. Among these 12 kinds of two-dimensional layered complexes, the obtained pure complexes were evaluated by thermo gravimetric analysis (TG) to illustrate their thermal stability. Next, complex #2 (CoPrPda-n) was selected as an example to illustrate the use of such layered complexes as the precursors to prepare the energy storage materials. Under the atmosphere of nitrogen gas flow, the composite with blade structure (C/Pr2O2CO3/CoO/Co) was formed when the precursor was calcined at 800 °C for 2 h. The sample was used as the electrode material of the supercapacitor and when the current density was 2 A·g−1 in 6 M KOH electrolyte, it showed a specific capacity of 1440 F·g−1. The cycle tests showed that the specific capacitance retained well after 2000 cycles at the current density of 20 A·g−1.

Biomaterials in Cancer Therapy: Investigating the Interaction between Kaempferol and Zinc Ions through Computational, Spectroscopic and Biological Analyses.

A complex of the natural flavonoid kaempferol with zinc (Kam-Zn) was synthesized, and its physicochemical properties were investigated using spectroscopic methods such as Fourier transform infrared spectroscopy (FT-IR), ultraviolet-visible (UV-Vis) spectroscopy and theoretical chemistry. Biological studies were conducted to evaluate the cytotoxic and antiproliferative effects of these complexes on MCF-7 breast cancer cells. Treatment with Kam 100 µM (84.86 ± 7.79%; 64.37 ± 8.24%) and Kam-Zn 100 µM (91.87 ± 3.80%; 87.04 ± 13.0%) showed no significant difference in proliferation between 16 h and 32 h, with the gap width remaining stable. Both Kam-Zn 100 μM and 200 μM demonstrated effective antiproliferative and cytotoxic activity, significantly decreasing cell viability and causing cell death and morphology changes. Antioxidant assays revealed that Kam (IC50 = 5.63 ± 0.06) exhibited higher antioxidant potential compared to Kam-Zn (IC50 = 6.80 ± 0.075), suggesting that zinc coordination impacts the flavonoid's radical scavenging activity by the coordination of metal ion to hydroxyl groups. Computational studies revealed significant modifications in the electronic structure and properties of Kam upon forming 1:1 complexes with Zn2+ ions. Spectroscopy analyses confirmed structural changes, highlighting shifts in absorption peaks and alterations in functional group vibrations indicative of metal-ligand interactions. FT-IR and UV-Vis spectra analysis suggested that Zn coordinates with the 3-OH and 4C=O groups of ligand. These findings suggest that the Kam-Zn complex exhibits interesting antiproliferative, cytotoxic and modified antioxidant effects on MCF-7 cells, providing valuable insights into their structural and anticancer properties.

Steering electron–hole migration pathways from plasmon-induced resonance energy transfer in hematite to enhance their photoelectrochemical water splitting

The strategy of Plasmon-Induced Resonance Energy Transfer (PIRET) holds promise in mitigating the recombination of photo-generated electron-hole pairs, thereby amplifying the efficiency of an electrode in photoelectrochemical (PEC) reactions geared towards solar-driven PEC. Nevertheless, the PIRET mechanism, particularly from the view of charge separation and extraction dynamics, remains unclear. Herein, we examined PEC water splitting activities of Au nanoparticles decorated α-Fe2O3 nanoarrays (α-Fe2O3/Au NRs) and systematically investigated the PIRET mechanism by the combination of ultraviolet-visible spectra, field distribution simulation, and transient absorption spectroscopy. The PIRET effect of Au nanoparticles (NPs) generates a localized electromagnetic field near the surface of the α-Fe2O3 NRs and the significant near-field coupling between α-Fe2O3 NRs and Au NPs promotes cross-sectional absorption that markedly enhances plasmonic energy transfer from Au NPs to α-Fe2O3 NRs. TA measurement uncovers the proximate electric field around α-Fe2O3 NRs, which emanates from the Au NPs' PIRET, orchestrates the instantaneous segregation of electrons and holes upon their formation and births enduring photogenerated holes in α-Fe2O3/Au NRs. Additionally, the FeOOH overlayers, as cocatalyst, are effective in boosting hole transfer kinetics. Consequently, the photocurrent density exhibited by the α-Fe2O3/Au/FeOOH arrays is amplified by 3.5 times in comparison to the pristine α-Fe2O3 NR arrays.

Smart Contact Lens for Colorimetric Visualization of Glucose Levels in the Body Fluid.

Frequent blood glucose monitoring is a crucial routine for diabetic patients. Traditional invasive methods can cause discomfort and pain and even pose a risk of infection. As a result, researchers have been exploring noninvasive techniques. However, a limited number of products have been developed for the market due to their high cost. In this study, we developed a low-cost, highly accessible, and noninvasive contact lens-based glucose monitoring system. We functionalized the surface of the contact lens with boronic acid, which has a strong but reversible binding affinity to glucose. To achieve facile conjugation of boronic acid, we utilized a functional coating layer called poly(tannic acid). The functionalized contact lens binds to glucose in body fluids (e.g., tear) and releases it when soaked in an enzymatic cocktail, allowing for the glucose level to be quantified through a colorimetric assay. Importantly, the transparency and oxygen permeability of the contact lens, which are crucial for practical use, were maintained after functionalization, and the lenses showed high biocompatibility. Based on the analysis of colorimetric data generated by the smartphone application and ultraviolet-visible (UV-vis) spectra, we believe that this contact lens has a high potential to be used as a smart diagnostic tool for monitoring and managing blood glucose levels.

Real-time monitoring of chromatic and phenolic dynamics of vinification employing UV-Vis spectroscopy, Python and chemometrics

Increasing consumer demand for high-quality wines required the introduction of more comprehensive monitoring indicators for quality management, necessitating winemakers to strive for rapid, real-time, and affordable monitoring tools during winemaking. This study investigated the feasibility of cost-efficient and easy-to-implement ultraviolet-visible (UV-Vis) spectroscopy combined with chemometric methods to predictively monitor the evolution of wine color and phenolics throughout commercial fermentation. Fermentations on a winery scale were carried out with a daily analysis of the UV-Vis spectra, color, and phenolics. Furthermore, characteristic wavelengths were established by a self-compiled Python program to reduce redundancy in spectra. The optimized partial least squares (PLS) model predicted well with a residual prediction deviation (RPD) greater than 2.54, and the robustness was further verified by a robust external Bland-Altman method. UV-Vis spectroscopy can achieve objective monitoring of the practical fermentation profile, which can better help winemakers make decisions to improve wine quality and consistency.

Preparation and luminescence properties of polypyrrole-thiophene derivatives

Four kinds of polypyrrole-thiophene derivatives (PPy-Th) are prepared via solution polycondensation using pyrrole, 3-acylpyrrole, and 2-thenaldehyde as monomers. The structure, molecular weight, micromorphology, thermal degradation, ultraviolet-visible absorption, and luminescence performance of the derivatives are investigated by fourier transform infrared (FTIR), hydrogen nuclear magnetic resonance (1HNMR) spectroscopy, gel permeation chromatography (GPC), X-ray diffraction (XRD), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), ultraviolet-visible (UV-Vis), and fluorescence spectra. FTIR and 1HNMR confirm that the derivatives have been successfully fabricated, and GPC indicates that the derivatives belong to oligomers with narrow molecular weight distribution. For acyl-substituted derivatives, the microstructures are mainly lamellar accumulation. Furthermore, under ultraviolet excitation, the derivatives can produce blue or green light emission, corresponding to the transitions of large π electrons in the conjugated structure of the molecular chains. Especially, the maximum emission wavelengths and Stokes shifts of the acyl-substituted derivatives are markedly larger than that of the non-acyl-substituted derivatives. The fluorescence quantum yield and band gap of the PVT are 4.46% and 2.01 eV, respectively. The fabricated PPy-Th can be used as luminescent materials in the development and application of polymer light-emitting diodes.

Cycloaddition reaction of methylidyne radical with dipyrromethanol: quantum chemical insights into the formation of di(pyridin-2-yl)methanol

Density functional theory was employed to investigate methylidyne radical reaction on to the unsaturation of dipyrromethanol moiety through cycloaddition forming a six membered di(pyridin-2-yl)methanol followed by H-elimination via ring expansion. Time-dependent density functional theory (TD-DFT) simulations were performed to figure out the ultraviolet–visible spectrum of dipyrromethanol and di(pyridin-2-yl)methanol. Ultraviolet–visible spectrum of dipyrromethanol and di(pyridin-2-yl)methanol shows that two sharp absorption peaks were obtained at λ max = 161 nm and 206 nm for the reactant dipyrromethanol while a sharp peak was observed for the product di(pyridin-2-yl)methanol at shorter wavelength (λ max = 170 nm). The theoretical IR spectrum of dipyrromethanol and di(pyridin-2-yl)methanol shows that a significant red shift of 129 cm−1 was observed in the case of di(pyridin-2-yl)methanol due to presence of two strong intra-molecular hydrogen bonds, which indicates its higher stability than the dipyrromethanol. HOMO–LUMO energy gap calculations and natural bond orbital (NBO) analysis endorse the type of electronic transition for the desired product di(pyridin-2-yl)methanol is π–π*. The global reactivity analysis shows the electron donor and acceptor nature of dipyrromethanol and methylidyne radical, respectively. A potential energy surface is constructed via methylidyne radical addition, ring expansion, and hydrogen elimination transition states. Thermodynamics study and potential energy surface of the title reaction indicates its highly exothermicity and spontaneous in nature.

Novel insights into whey protein peptide-iron chelating agents: Structural characterization, in vitro stability and functional properties

In this study, whey protein iron chelating peptides were obtained by trypsin hydrolysis of whey protein, and the whey protein peptides-iron chelate (WPP-Fe) was prepared. The structural characterization of the whey protein peptides-iron chelate were determined, comprising ultraviolet-visible spectrum, fluorescence spectrum, infrared spectrum, secondary structure content, x-ray diffraction, particle size, zeta potential, microstructure and surface elemental compositions. The results showed that under the conditions of pH 5.0, the mass ratio of whey protein peptides to FeSO4 was 3:1, chelated at 35 °C for 30 min, iron chelating and chelating yield was 85.92% and 77.38% respectively. The content of aspartic acid and glutamic acid were positively correlated with iron chelating ability. The whey protein peptides-iron chelate had good pH, salt concentration and gastrointestinal digestive stability compared to FeCl2, ferrous gluconate and ferrous glycine. Besides, the DPPH eliminate ability and bacteriostatic properties of the whey protein peptides-iron chelate (WPP-Fe) were better than the whey protein peptide (WPP). These findings can be used as a theoretical basis for the development of new peptide iron supplements.