Search Results (73)

Black tea quality is governed by aroma chemistry: terpene alcohols (linalool, geraniol, nerolidol), methyl salicylate, and short-chain aldehydes whose abundance and release kinetics from the polyphenol-rich leaf matrix shape perceived grade. Grade information lies not only in the average headspace concentration but in the temporal shape of volatile organic compound (VOC) release under controlled heating. Conventional electronic noses obscure this signal: they rely on multi-sensor arrays, compress each response into summary statistics, and report accuracy only at the level of individual measurements. Whether a single low-cost metal–oxide–semiconductor (MOS) gas sensor can recover grade-defining aroma chemistry, and whether waveform-level modeling can exploit it, was therefore investigated. A portable electronic nose built around a Bosch BME688 sensor recorded 90 time series, each comprising four directly measured channels (temperature, humidity, pressure, gas sensor resistance) and a derived indoor-air-quality (IAQ) proxy computed from them by the on-chip BSEC library, from 16 commercial Turkish black teas across three quality grades. Two representations were compared on the same data: a feature-based pipeline reducing 25 statistical descriptors to seven principal components for six classifiers (best F1-macro = 0.624, MLP), and a raw-waveform Multi-Scale 1D-CNN with Squeeze–Excitation and temporal self-attention (MS-CNN-Attention). Under product-grouped cross-validation, the deep model reached F1-macro = 0.811 (+30%) and graded 14 of 16 products correctly by majority vote, against 11 of 16 for the MLP, with the largest gain in the medium grade (F1: 0.52 → 0.79), where summary-statistic compression destroys the release-kinetic signal. The contributions are threefold: one programmable MOS sensor operated as a thermal-desorption profiler rather than a sensor array; a direct comparison of feature-based classical learning against raw-waveform deep learning on the same small, non-normally distributed dataset; and a product-level decision-consistency metric suited to batch screening. Pairing a low-cost MOS sensor with waveform-level modeling offers a rapid, non-destructive route to aroma-chemistry-based tea quality screening. Full article

In this study, density functional theory (DFT)-based investigations are carried out using the CASTEP code. The plane-wave pseudopotential method is used to explore the multifunctional properties, including the structural, electronic spectra, thermo-mechanical and hydrogen storage properties, of hydrogen-rich mixed-anionic (Li₃H₄N₂X, where X = F, Cl, Br, and I) halides. The exchange–correlation interactions are treated within the generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) functional, while the hybrid HSE06 function is used for accurate band gap predictions. Moreover, the optical properties of the halides are analyzed under the influence of UV–Vis radiation instances. The band gap values of these orthorhombic-structured halides lie in the visible-to-UV regions of radiation, with values of 2.97 eV, 3.12 eV, 3.06 eV and 3.28 eV, respectively. Such band gap values allow these materials to absorb nearly 75% to 90% of incoming radiation, with absorption values around (10⁵ cm⁻¹). These favorable opto-electronic responses make these halides suitable for solar radiation energy conversion applications. Stable thermodynamic responses and the mechanical nature of the mixes (brittle for Li₃H₄N₂Br and ductile for the rest) reveal their practical applicability for flexible photonics. Moreover, due to the presence of rich hydrogen atoms, the Li₃H₄N₂F halide exhibits a gravimetric ratio of around 6.0 wt%, which is higher than the standard (5.5 wt%) value defined by the US DOE. Similarly, GHSC values of 2.5 wt% for Li₃H₄N₂I, 3.5 wt% for Li₃H₄N₂Br, and 5.0 wt% for Li₃H₄N₂Cl are reported; these values indicate that these compounds possess strong potential for use in the hydrogen fuel cells required in light-duty vehicles. Full article

Efficient recovery of phenolic compounds from citrus processing by-products requires optimized solvent systems and reliable frameworks for comparing emerging extraction technologies. In this study, a solvent system was first optimized to maximize phenolic recovery from lemon (Citrus limon (L.) Burm. f.) processing by-products, enabling a standardized comparison of ultrasound-assisted extraction (UAE) and hydrodynamic cavitation (HC). A preliminary solid–liquid extraction screening using different water:ethanol ratios (v/v) identified a 50:50 hydroalcoholic mixture as the optimal solvent system for recovering phenolic compounds. HPLC analysis confirmed the presence of major flavanones (eriocitrin and hesperidin) and hydroxycinnamic acids (caffeic, p-coumaric, sinapic, and ferulic acids). Antioxidant capacity was assessed using complementary assays (Folin–Ciocalteu, DPPH, and ORAC) to provide a comprehensive evaluation of antioxidant activity. Under optimized solvent conditions, UAE significantly improved the recovery of total flavanones (+25.9%), hydroxycinnamic acids (+10.3%), total polyphenols (+20.5%), DPPH activity (+6.0%), and ORAC values (+9.6%) compared with conventional extraction. HC further enhanced extraction performance, increasing flavanone recovery by 12.0%, hydroxycinnamic acids by 7.2%, total polyphenols by 5.2%, and antioxidant activity (DPPH and ORAC) by 11.4% and 2.0%, respectively, relative to UAE. Following ethanol removal and concentration, HC-derived extracts showed the highest phenolic content and antioxidant capacity. These results demonstrate that solvent optimization, combined with a standardized comparison of extraction technologies, enhances phenolic recovery from lemon processing by-products. The findings indicate that HC is a promising, scalable approach for the sustainable recovery of bioactive compounds from citrus side-streams. The novelty of this work lies in the integration of solvent optimization with a systematic and standardized comparison of UAE and HC, providing a reproducible framework for evaluating emerging extraction technologies and highlighting the enhanced performance and scalability potential of HC for phenolic recovery from citrus processing by-products. Full article

This study is centered on REE distribution in several minerals exhibiting exceptionally rare mineralogical and chemical compositions in the 1.8 Ga Madeira albite-enriched granite (AEG). This is a peralkaline A-type granite and corresponds to the Madeira Sn-Nb-Ta-cryolite (REE, Th, U, Zr, Li) world-class deposit (195 Mt) (Amazonas, Brazil). The REE mineralization ranks among the major deposits associated with alkaline and peralkaline magmatism in intracontinental and extensional anorogenic environments in terms of tonnage and grades. However, with respect to REE paragenesis and structure, it differs from all other known REE deposits. The REE mineralization (xenotime, gagarinite, fluocerite, thorite, pyrochlore, zircon, fluorite, and cryolite) is disseminated and zoned. In addition, in the central part of the deposit, there is a massive hydrothermal cryolite body, whose feasibility for REE extracting has been demonstrated. The evolution of rare earth minerals followed a precise order, with minimal formation of compound minerals and minerals with compositions distinct from their typical occurrences. Small pegmatites very rich in xenotime and gagarinite occur in the core AEG. These characteristics are due to the very high F activity in the magma, buffered by cryolite crystallization, to progressive, undisturbed crystallization from the margins toward the center, and to minimal CO₂ activity. The alteration of primary REE minerals by F-rich hydrothermal fluids, the origin of these fluids, and the formation of secondary REE minerals are also discussed. Full article

Fluoride-induced osteoarthritis (F-OA) is a debilitating manifestation of endemic fluorosis, with limited preventive or therapeutic strategies. Rosa roxburghii juice (RRJ), a traditional medicinal/edible product, has shown protective effects against skeletal fluorosis, yet its active constituents and molecular mechanisms are not fully understood. In this study, an integrated strategy combining bioinformatics analysis, network pharmacology, molecular docking and dynamics simulations, limited proteolysis–mass spectrometry (LiP–MS), and in vitro experiments was employed to systematically elucidate the protective mechanisms of RRJ against F-OA. Forty-four core F-OA-associated genes were identified, with TP53 and the p53 signaling pathway emerging as central regulatory hubs. Quercetin, Epicatechin, Emodin, and Ellagic acid were screened as key bioactive components of RRJ and demonstrated strong binding affinity toward core targets, including TP53. Cellular experiments showed that these compounds significantly attenuated sodium fluoride-induced cellular injury. LiP–MS analysis further revealed widespread protein conformational remodeling following treatment, with TP53 exhibiting pronounced structural sensitivity. Mechanistically, these active compounds mitigated fluoride-induced pathological changes by suppressing p53 mRNA expression and restoring proteasome-mediated p53 degradation. This study provides systematic pharmacological evidence supporting Rosa roxburghii fruit as a promising functional food for the prevention and management of skeletal fluorosis and F-OA. Full article

Gray mold disease severely impacts the yield and quality of Panax notoginseng (Burkill) F. H. Chen ex C. Chow & W.G. Huang. In this study, a strain of Botrytis fabiopsis J. Zhang, G.N. Wu & G.Q. Li labeled as 3-3 was isolated from the leaves affected by gray mould disease of P. notoginseng, identified as a novel pathogen for this plant. Targeting the strain 3-3, an antagonistic bacterial strain X30 was isolated from the leaves of P. notoginseng and was preliminarily identified as Bacillus amyloliquefaciens (Fukumoto) Priest et al. through morphological and molecular biological analyses. The in vitro antifungal test showed that strain X30, at a concentration of 1 × 10⁸ CFU mL⁻¹, had an inhibition rate of 84.63% against the B. fabiopsis strain 3-3, and it exhibited broad-spectrum antifungal activity against other major pathogenic fungi of P. notoginseng, including Alternaria alternata (Fr.) Keissl., Rhizoctonia solani J.G. Kühn and others. Additionally, strain X30 was found to produce ammonia, fix nitrogen, secrete plant growth hormones, and release multiple hydrolytic enzymes, thus possessing both plant-growth-promoting and antimicrobial traits. In pot experiments, an X30 suspension at 1 × 10⁸ CFU mL⁻¹ achieved 61.04% control rate against B. fabiopsis. Using non-targeted metabolomics, compounds in the culture filtrate of strain X30 were analyzed, and two organic acid compounds with antimicrobial activity were identified. Among them, phenylpyruvic acid had an EC₅₀ value of 312 µg mL⁻¹ against pathogen 3-3, while 2,6-dihydroxybenzoic acid had an EC₅₀ value of 660 µg mL⁻¹. B. amyloliquefaciens X30 provides a theoretical basis for developing green and efficient biocontrol agents against gray mould in P. notoginseng. Full article

The pressing need for sustainable, plant-based alternatives is highlighted by the growing resistance of agricultural pests to synthetic pesticides. This study examined the pesticidal potential of phytocompounds from C. tora discovered by GC–MS analysis against important tomato insect (T. absoluta) and fungal pathogen (A. solani). The binding stability and interaction dynamics of specific metabolites with fungal virulence (polygalacturonase, MAP kinase HOG1, and effector AsCEP50) and insect neuromuscular (ryanodine receptor and sodium channel protein) targets were assessed using molecular docking and 100 ns molecular dynamics simulations. Among the screened compounds, squalene and 4,7,10,13,16,19-docosahexaenoic acid, methyl ester (DHAME) exhibited the strongest binding affinities and conformational stability, with MM-GBSA binding free energies of −38.09 kcal·mol⁻¹ and −52.81 kcal·mol⁻¹ for squalene complexes in T. absoluta and A. solani, respectively. Persistent hydrophobic and mixed hydrophobic–polar contacts that stabilised active-site residues and limited protein flexibility were found by ProLIF analysis. These lively and dynamic profiles imply that DHAME and squalene may interfere with calcium signalling and stress-response pathways, which are essential for the survival and pathogenicity of pests. Hydrophobic interactions were further confirmed as the primary stabilising force by the preponderance of van der Waals and nonpolar solvation energies. The findings show that C. tora metabolites, especially squalene and DHAME, are promising environmentally friendly biopesticide candidates that have both insecticidal and antifungal properties. Their development as sustainable substitutes in integrated pest management systems are supported by their stability, binding efficacy and predicted biosafety. Full article

Single-cell RNA-sequencing has transformed our understanding of alveolar epithelial type 2 (AT2) cells and alveolar lipofibroblasts (LIFs) during lung injury and repair. Both cell types undergo dynamic transitions through intermediate states that determine whether the lung proceeds toward regeneration or fibrosis. Emerging evidence highlights reciprocal paracrine signaling between AT2/AT1 transitional cells and LIF-derived myofibroblasts (aMYFs) as a key regulatory axis. Among these, amphiregulin (AREG)–EGFR signaling functions as a central profibrotic pathway whose inhibition can restore alveolar differentiation and repair. The human WI-38 fibroblast model provides a practical platform to study the reversible LIF–MYF switch and screen antifibrotic and pro-regenerative compounds. Candidate therapeutics including metformin, haloperidol and FGF10 show promise in reprogramming fibroblast and epithelial states through metabolic and signaling modulation. Integrating WI-38-based assays, alveolosphere co-cultures, and multi-omics profiling offers a translational framework for identifying interventions that halt fibrosis and actively induce lung regeneration. This review highlights a unifying framework in which epithelial and mesenchymal plasticity converge to define repair outcomes and identifies actionable targets for promoting alveolar regeneration in chronic lung disease. Full article

In this study, we investigated the impact of incorporating energetic substituents such as –NO₂, –NH₂, –Cl, –F, N-methyl-N-nitro (CH₃–N–NO₂), and picryl on the detonation performance and stability of acridone-based compounds. The B3LYP/cc-pVTZ approach was applied to investigate the influence of substitutions on the stability and detonation properties of acridone derivatives. The results obtained exhibit the significant influence of both the type and position of substituents on the energetic performance and stability of the compounds studied. Notably, the acridone derivative bearing a picryl group and four –NH₂ substituents exhibited energetic properties superior to those of 2,4,6-trinitrotoluene (TNT). Its calculated velocity lies in the range [7.45–7.66] km/s, and its detonation pressure is [22.49–24.36] GPa; however, its stability is lower than that of core compounds. This reduction, however, is dependent on both the nature and number of substituents introduced. Full article

The solid electrolyte interphase (SEI) is a passive layer, typically a few hundred angstroms thick, that forms on the electrode surface in the first few battery cycles when the electrode is in contact with the electrolyte in lithium-metal batteries. Composed of a combination of lithium salts and organic compounds, the SEI plays a critical role in battery performance, serving as a channel for Li-ion shuttling. Its structure typically comprises an inorganic component-rich sublayer near the electrode and an outer organic component-rich sublayer. Understanding heat transport through the SEI is crucial for improving battery pack safety, particularly since the Li-ion diffusion coefficient exhibits an exponential temperature dependence. This study employs first-principles calculations to investigate phonon-mediated temperature-dependent lattice thermal conductivity across the inorganic components of the SEI, including, LiF, Li₂O, Li₂S, Li₂CO₃, and LiOH. This study is also extended to the dependence of the grain size on thermal conductivity, considering the mosaic-structured nature of the SEI. Full article

Li/graphite fluoride (Li/CF_x) batteries display the highest energy densities among those of commercially available primary Li batteries but fail to satisfy the high-performance requirements of advanced applications. To address this drawback, two liquid organic dinitrates, namely, 1,4-butanediol dinitrate (BDE) and 2,2,3,3-tetrafluoro-1,4-butanediol dinitrate (TBD), were employed as high-energy energetic materials, and they were highly compatible with the electrolytes of Li/CF_x batteries. The use of Super P electrodes confirmed that the reduction reaction mechanisms of both nitrate ester-based compounds delivered considerable specific capacities, associated with discharge potentials matching that of the Li/CF_x battery. When considering the combined mass of the electrolyte and cathode as the active material, the overall energy densities of the Li/CF_x batteries increased by 25.3% (TBD) and 20.8% (BDE), reaching 1005.50 and 969.1 Wh/kg, respectively. The superior performance of TBD was due to the synergistic effects of the high electronegativities and levels of steric hindrance of the F atoms. Moreover, the nanocrystal LiF particles generated by TBD induced crack formation within the fluorinated graphite, increasing the lithium-ion accessible surface area and enhancing its utilization efficiency. These combined factors enhanced the reactivity of TBD and facilitated its involvement in electrochemical reactions, thus improving the capacity of the battery. The developed strategy enables the facile, cost-effective enhancement of the capacities of Li/CF_x batteries, paving the way for their practical use in energy-demanding devices. Full article

Prelithiation has been widely accepted as one of the most promising strategies to compensate for the loss of active substance and to improve the initial Coulombic efficiency in silicon-based anodes for advanced high-energy-density batteries. But because of their unstable solid electrolyte interface (SEI) layer and low initial Coulombic efficiency, they expand in volume during prelithiation and react with moisture, which makes commercialization a difficult process. Herein, we have developed a strategy using lithium bis(fluorosulfonyl)imide (LiFSI) treatment to eliminate redundant lithium and generate LiF-based inorganic compounds on the surface of the prelithiated electrode. Such method not only reduces the reactiveness of the prelithiated anode but also enhances the ionic conductivity of the SEI. The rich LiF surface works as an artificial SEI, and according to electrochemical evaluation, the initial Coulombic efficiency of the prelithiated silicon anode treated with LiFSI can reach 92.9%. This technique not only increases the battery’s energy density but also its cycle stability, resulting in superior capacity retention and a longer cycling life. Full article

In order to effectively recover Li from cathode active materials of lithium-ion batteries, model samples of LiCoO₂ mixed with polyvinylidene fluoride (PVDF) were calcined at temperatures of 350–700 °C under an Ar or air atmosphere. Complete Li recovery was achieved by calcining the model sample at 400 °C under an Ar atmosphere, followed by water leaching. Additionally, to immobilize PVDF-derived F, an impurity in Li purification, we explored the use of calcium compounds (Ca(OH)₂ and CaCO₃) and a layered double hydroxide in both dry and wet processing methods. In the wet process, F was fixed by adding Ca(OH)₂ to an aqueous LiF solution containing 1000 ppm of F. We confirmed that 98.6% of F was successfully removed from the solution after repeated fixation procedures. Furthermore, the unreacted Ca in the solution was separated and removed as CaCO₃ by concentrating the solution. Full article

Adverse drug–drug interactions (DDIs) often arise from cytochrome P450 (CYP450) enzyme inhibition, which is vital for metabolism. The accurate identification of CYP450 inhibitors is crucial, but current machine learning models struggle to assess the importance of key inputs like ligand SMILES and protein sequences, limiting their biological insights. The proposed study developed LiSENCE, an artificial intelligence (AI) framework to identify CYP450 inhibitors. It aimed to enhance prediction accuracy and provide biological insights, improving drug development and patient safety regarding drug–drug interactions: The innovative LiSENCE AI framework comprised four modules: the Ligand Encoder Network (LEN), Sequence Encoder Network (SEN), classification module, and explainability (XAI) module. The LEN and SEN, as deep learning pipelines, extract high-level features from drug ligand strings and CYP protein target sequences, respectively. These features are combined to improve prediction performance, with the XAI module providing biological interpretations. Data were outsourced from three databases: ligand/compound SMILES strings from the PubChem and ChEMBL databases and protein target sequences from the Protein Data Bank (PDB) for five CYP isoforms: 1A2, 2C9, 2C19, 2D6, and 3A4. The model attains an average accuracy of 89.2%, with the LEN and SEN contributing 70.1% and 63.3%, respectively. The evaluation performance records 97.0% AUC, 97.3% specificity, 92.2% sensitivity, 93.8% precision, 83.3% F1-score, and 87.8% MCC. LiSENCE outperforms baseline models in identifying inhibitors, offering valuable interpretability through heatmap analysis, which aids in advancing drug development research. Full article

For the first time, we explored the optical, electronic, mechanical, and structural properties of the Ruddlesden–Popper phase family member X₂CaTa₂O₇ (X = Li, Na, K, and Rb) by using density functional theory (DFT) with the Perdew–Burke–Ernzerhof (PBE) function in the generalized gradient approximation (GGA) framework. These materials show promising potential for energy conversion applications. Detailed investigations into structural parameters, band gaps, total and partial densities of states, and optical and mechanical properties demonstrate their suitability for photovoltaic technologies. The calculated electronic band gap structures and density of states demonstrate that X₂CaTa₂O₇ (X = Li, Na, K, and Rb) are semiconductors in nature with band gaps ranging from 1.52 eV to 3.02 eV. Measurements demonstrate substantial contributions from O-2p⁴, Ca-4p⁴, and Ta-4f¹⁴ orbitals to the electronic structures of the compounds. Moreover, the optical characteristics, like the reflectivity, absorption coefficients (10⁵ cm⁻¹), dielectric functions (8.5), refractive index (2–3), and optical conductivity (4–6 fs⁻¹), highlight the abilities of these compounds for optoelectronic and photovoltaic devices. Additionally, the mechanical properties measurements of the compounds show that they are capable for flexible electronic applications as well. This manuscript provides good insights into the design and development of the compounds capable for next-generation photovoltaic devices. Full article