Chemistry and Materials Science

Abstract: The development of new chronobiotics, substances capable of selectively modulating the parameters of circadian rhythms, is hampered by the fragmented nature and limited volume of available experimental data.In the present study, a comprehensive evaluation of the applicability of the SMILES-Transformer architecture to the classification of circadian rhythm modulators was performed using the specialised ChronobioticsDB resource, and the first systematic virtual screening of the SAVI (Synthetically Accessible Virtual Inventory) library of synthetically accessible compounds for chronobiotic activity was carried out. Rigorous protocols were applied for model training and validation: Data-Efficient Modeling (DEM) assessment with 20 repeats, repeated scaffold validation (5 × 5), and a comparative analysis of training strategies (feature-based vs. end-to-end fine-tuning). The influence of three variants of circadian-effect labelling (raw, aggregated, and expert-curated) and three loss functions (BCE, Focal Loss, and Asymmetric Loss) on the quality of multi-label classification was investigated. The results demonstrate that systematic hyperparameter optimisation in end-to-end mode provides the best predictive performance (ROC-AUC 0.666 for the effect_coarse task), whereas standard fine-tuning without optimisation leads to overfitting (ROC-AUC 0.470). Scaffold validation confirmed the ability of the model to generalise to structurally novel compounds (ROC-AUC 0.587). Expert aggregation of labels improved the recognition of rare classes (F1-macro 0.254 versus 0.148 for the raw labelling). Based on the trained models, a consensus virtual screening of the SAVI library was performed using four independent classifiers (classf, effect_coarse, target, mechanism). From more than five million compounds, 10,000 of the most promising candidates were selected, among which 34 super-candidates (consensus score > 0.9) and 435 strong candidates (> 0.8) were identified. Analysis of the predicted targets revealed dominance of the CLOCK-BMAL1 complex (60.49%), while among effects the circadian phase shift prevailed (37%). All identified candidates are synthetically accessible and are recommended for prioritised experimental verification.

Abstract: The development of efficient, visible light responsive and magnetically recoverable photocatalysts remains a critical challenge in wastewater remediation, particularly for the degradation of persistent azo dyes. In this study, a hierarchical nanocomposite consisting of NH₂-MIL-88B(Fe)-derived Fe₃O₄@porous carbon coupled with graphitic carbon nitride (g-C₃N₄) was successfully synthesized via a controlled pyrolysis and heterostructure assembling strategy. The NH₂-MIL-88B(Fe) precursor was synthesized solvothermally and subsequently carbonized at 500 °C under a nitrogen atmosphere to yield Fe₃O₄ nanoparticles embedded in a porous carbon matrix. The Fe₃O₄@porous carbon was then integrated with exfoliated g-C₃N₄ through ultrasonication assisted self-assembling to form a heterojunction nanocomposite. Structural, morphological, and optical characterizations confirmed the formation of a hierarchical porous architecture with enhanced visible light absorption and efficient charge separation. The photocatalytic performance was evaluated using methyl orange (MO) and Congo red (CR) dyes under visible light irradiation at λ > 420 nm, achieving degradation efficiencies of 98.6% and 96.8%, respectively, within 90 minutes at a catalyst dosage of 0.5 g L⁻¹. The composite exhibited excellent magnetic recoverability with a saturation magnetization of 32.4 emu g⁻¹, enabling facile separation using an external magnetic field. Mechanistic investigations revealed a Z scheme charge transfer pathway with dominant reactive species including •OH and •O₂⁻ radicals. The nanocomposite maintained over 92% of its photocatalytic efficiency after five cycles, demonstrating high stability and reusability. This work highlights a scalable strategy for designing multifunctional photocatalysts for environmental applications.

Abstract: This paper develops, implements, and uses integrated global and local geometric modelling of ellipsoids and transforms curvatures and shapes into energy metrics that predict potential curvature-driven self-assembly driving force pathways into fibers and films. Global parameterization is based on eccentricities and the local parameterization, based on mean and Gaussian curvatures, is mapped into shape and curvedness parameterizations that clearly distinguish critical shape effects from curvedness effects in contrast to mean and Gaussian curvatures. Finally, the geometric modelling is transformed, through a liquid membranology model, into bending energy densities that point the ways to fiber and film assembly pathways.

Abstract: The Iulia Felix is a 2nd century AD Roman wreck discovered on the seabed off Grado in 1986. After being recovered, the hull was dismantled and its components were treated with PEG 4000 at high concentrations and temperatures. The treatment and drying pro-cess were completed in 2003. While awaiting exhibition, the wreck elements were stored in a stockroom, where they were preserved for over 20 years. However, this prolonged storage has introduced new variables. In particular, salt efflorescence has appeared on the surfac-es of some elements, raising concerns about potential further degradation. This made in-vestigating this efflorescence and studying how environmental conditions may affect the state of the treated wood particularly pertinent. The efflorescence was analysed using mi-croanalysis performed with a scanning electron microscope equipped with an energy dis-persive spectroscopy probe (EDS), X-ray powder diffraction (XRPD), and Fourier transform infrared (FTIR) spectroscopy. To verify the effect of climate on the treated material, some samples were exposed to severe but realistic humidity levels of 35% and 85% for an ex-tended period until equilibrium was reached. Analysis of the efflorescence revealed the presence of iron- and sulphur-based com-pounds, namely hydrated ferrous sulphates, calcium sulphate and hydrated iron oxides. This indicates that the ship’s elements had been affected by a corrosion process typically associated with the degradation of metal components. This process begins in a maritime environment and is completed in a humid, oxidative environment following artefact re-covery. Moreover, the presence of PEG in the efflorescence indicates that the artefact un-derwent unforeseen conditions after treatment that caused PEG to migrate to the surface over time. Environmental tests showed that using PEG 4000 for treatment significantly slowed down hygrometric exchange with the environment. However, exposure to a dry climate resulted in limited deformation due to minimal mass change (less than 1% for both mass and surface area), whereas prolonged exposure to a humid environment caused an 11% mass increase (due to water vapour absorption), resulting in a ca. 5% increase in sur-face area. This phenomenon was accompanied by the onset of minor cracks. In some cases, however, the samples fractured. Overall, this work contributes to the ongoing under-standing of the preservation challenges faced by underwater archaeological finds, partic-ularly with regard to treatment with high molecular weight PEG. It highlights the need for continuous monitoring to address degradation and its impact on the structural integrity of the wrecks, and provides a basis for future conservation strategies in museums.

Abstract: Efficient pretreatment is essential for improving the conversion of lignocellulose into fermentable sugars and bioethanol. In this study, choline chloride–monoethanolamine (ChCl-MEA)-based ternary deep eutectic solvents containing H₂O₂, NaHCO₃, Na₂S, or ethylene glycol were prepared and applied to pretreatment of Dendrocalamus brandisii. Among the tested systems, ChCl-MEA-Na₂S showed the best overall pretreatment performance, achieving 92.8% delignification and 86.1% cellulose retention. It also effectively disrupted lignin–carbohydrate associations, reduced lignin shielding and generated a more accessible cellulose-rich substrate for bioconversion. In the following separation enzymatic hydrolysis and fermentation, 92.2% cellulose in substrate was conversed to glucose and 17.49 g/L ethanol was obtained via the fermentation of enzymatic hydrolysate. Taking the bioconversion of substrate into consideration, the ChCl-MEA-H₂O₂ and ChCl-MEA-Na₂S were recovered for full components utilization. Especially, the carbon dots produced from the degradation compounds in ChCl-MEA-H₂O₂ DESs had favorable antioxidation and antibacterial performance due to the oxygen-containing group caused by oxidation of H₂O₂.

Abstract: Optical spectroscopy provides several useful information about polymeric ultrathin films by combining interferometric and optical absorption data contained in the UV-Vis-NIR spectra. In particular, the UV-Vis-NIR spectrum of an ultrathin polymeric film contains information about the film thickness, structural disorder, bandgap energy, type of electron transition model (direct/indirect, allowed/forbidden), cutoff wavelength (i.e., the opaque/transparent switching wavelength), etc. Here, these properties have been determined for a model semi-crystalline polymer (polyethylene terephthalate, PET) in form of ultrathin film before and after a mild mechanical deformation treatment (manual stretching). It has been found that E_U and E_g parameters are not strictly depending on mechanical deformation due to their main dependence on chemical composition/constitution of the polymer; consequently E_g can be used for polymer identification in the case it has a dielectric nature.

Abstract: The alkaline oxidation of pine wood powder (Pinus sylvestris) by oxygen to produce vanillin and cellulose has been studied. The influence of temperature and catalyst (CuO) on the yield of vanillin, other monophenols and lignocellulosic residue (LCR) has been studied over a wide temperature range (120-220 °C). The highest vanillin yield obtained (49 wt.%) surpasses previously reported values. This can be attributed to the high oxidation rate, intense mass transfer, and optimal temperature conditions (12-15 minutes; stirring speed 1200 rpm; 180 °C). Within the temperature range of 120-180 °C, the use of a catalyst slightly increased the maximum vanillin yield (approximately 10% relative). The cellulose yield in the process attained 28-45% based on its initial content in wood. The highest vanillin yield was attained under harder conditions compared to those for cellulose production. Catalyst use accelerated the process, but this effect decreased to zero as temperature increased to 160 °C. The decrease in apperent activation energy as temperature increases can be explained by the transition of the process from a kinetic mode at lower temperatures (120-140 °C) to a diffusion-controlled regime under the conditions of maximum vanillin yield. The structure of native lignin in softwood is discussed.

Abstract: Ceramic thermal protective coatings subjected to long-term service in high-temperature environments are prone to internal micro-pore shrinkage, grain coarsening, and collapse of the porous structure, forming a compacted structure. This consequently degrades the durability and safety of the ceramic coatings. This paper elucidated the sintering densification mechanism of ceramic coatings. It analyzed both innovations in material systems and multi-dimensional structural optimization of coatings, summarizing domestic and international research progress on the sintering densification resistance of ceramic coatings. The limitations of traditional techniques that inhibit high-temperature sintering densification through “passive pore retention” were highlighted. A novel approach based on phase transformation-induced pore formation to achieve “active in-situ pore generation” was explored. Building on this, future research directions for enhancing the sintering densification resistance of ceramic thermal barrier coatings were proposed.

Abstract: This work reports the synthesis, characterization, and photocatalytic performance of mul-tifunctional spheres based on AgNPs-doped TiO2-Fe3O4 embedded in an alginate-chitosan biopolymeric matrix for the removal of organic contaminants from water. The composite powders exhibited a nanocrystalline structure composed of anatase TiO2 (~20 nm) and magnetite (~25 nm), with homogeneously dispersed Ag nanoparticles, as observed by SEM. The spheres presented a mainly submicrometric particle size distribution (0.55-0.92 µm), favoring high surface area and colloidal stability. Under simulated solar irradiation, the material achieved efficient photocatalytic degradation of methylene blue, with a pseu-do-first-order rate constant of 0.112 h⁻¹ and ~46 % decolorization after 5 h. UV-Vis spectra showed progressive attenuation of the dye absorption band without accumulation of in-termediates. The spheres also exhibited strong antibacterial activity, reaching 87 % reduc-tion of total coliforms and >93 % of fecal coliforms after 5 h of irradiation. Magnetic recov-ery tests confirmed rapid separation and reuse without performance loss. The enhanced activity is attributed to the synergistic interaction among plasmonic Ag, photocatalytic TiO2, redox-active Fe3O4, and the adsorptive carbon-biopolymer matrix. The material ex-hibited strong antibacterial activity, achieving over 90% removal of fecal coliforms after 5 h of irradiation Therefore, the developed AgNPs-doped TiO2-Fe3O4 spheres represent a sus-tainable, reusable and efficient material for solar-assisted water sanitation.

Abstract: Electrochemical treatment of sulfide‑containing industrial effluents and gas emissions remains a pressing challenge for the development of clean technologies, whose solution requires anodes with low operating potential, stable performance, and facile, cost‑effective fabrication. The paper studies the influence of the substrate nature on the structural and electrochemical characteristics of lead dioxide anodes in sulfide-containing aqueous systems using the electrolysis of an aqueous solution of sodium sulfide Na₂S as an example. The substrates used were composite materials based on polylactic acid with the addition of 7 and 10 wt.% multiwalled carbon nanotubes, designated as PLA (7% mCNT)/PbO₂ and PLA (10% mCNT)/PbO₂, as well as a PLA (Graphite)/PbO₂ composite containing dispersed graphite as a conducting phase; PbO₂ coatings were applied to all of the above polymer substrates by electrochemical deposition. For comparison, a traditional Ti/PbO₂ anode and a graphite electrode without a lead dioxide coating, used as a standalone anode, were also considered. Cyclic voltammetry in a Na₂S solution was used to evaluate the anodic reaction overpotential, specific current densities, and current-voltage curve shapes on various substrates, as well as to analyze the influence of the conductive composite composition on the electrochemical behavior of the PbO₂ layer. It was shown that the PLA (7% mCNT)/ PbO₂, PLA (10% mCNT)/PbO₂, and especially PLA (Graphite)/PbO₂ anodes provide operating potentials, ohmic resistance, and cyclic stability comparable to or superior to those of the traditional Ti/PbO₂ anode in a sulfide-containing electrolyte, whereas the uncoated graphite electrode is inferior to the composite PbO₂ electrodes in terms of a combination of parameters. The obtained results allow us to conclude that the nature and composition of the substrate play a key role in the formation of the morphology, conductivity and electrochemical properties of PbO₂ anodes and confirm their high potential for use in electrochemical systems for treating sulfide-containing aqueous media and gas emissions.

Abstract: Computer-aided drug design (CADD) is undergoing a fundamental paradigm shift driven by the transition from classical biophysical methods to deep learning architectures and generative artificial intelligence. This review analyzes the evolution of molecular docking algorithms. We examine traditional programs (AutoDock Vina, Glide, GOLD) based on stochastic conformational search and empirical scoring functions, which retain the status of gold standard due to the high physical validity of the generated predictions. Software solutions for high-throughput virtual screening, such as distributed pipelines like EasyDock and graphical interfaces like EasyDockVina, are analyzed. Particular attention is paid to the latest generative AI models (DiffDock, GNINA, AlphaFold 3, DynamicBind, FABFlex), which address the computational challenges of blind docking and macromolecular receptor flexibility. We assess the systemic crisis of neural network generalization ability identified in independent benchmarks (PoseBusters, Bento, NextTopDocker) and substantiate the need to integrate the laws of molecular physics into the latent spaces of models. We conclude that the formation of hybrid pipelines, combining the speed of AI with the rigor of classical mechanics, is a necessary development.

Abstract: One-dimensional fibrous scaffolds with tunable bioactivity offer promise for bone tissue regeneration, yet optimal calcium phosphate phases for enhancing osteogenic perfor-mance remain underexplored. This study aimed to evaluate the impact of monetite, brushite, and cerium-doped phosphates deposition on electrospun nylon nanofibres func-tionalized via matrix-assisted pulsed laser evaporation (MAPLE). Six nylon fibre composi-tions were synthesized, coated with three calcium phosphate phases, calcined at varying temperatures (500–800 °C) before laser deposition. Physicochemical properties were as-sessed using energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), and fibre diameter measurements. Biocompatibility assays following MC3T3 pre-osteoblast seeding and incubation evaluated biological performance. EDX confirmed homogeneous phase deposition; SEM showed phase- and temperature-dependent mor-phology, with monetite yielding uniform granular structures and cerium-doped phos-phate at 800 °C forming dense aggregates. Brushite-coated fibres exhibited superior preos-teoblast metabolic activity versus monetite variants, indicating phase-specific stimulation of bone cells growth. These phosphate-functionalized nylon fibres retain structural integ-rity, hierarchical porosity, and enhanced bioactivity, providing a versatile electrospin-ning-MAPLE platform for customizable bone grafts with clinical potential.

Abstract: Chirality has emerged as a critical determinant in the design, efficacy, and environmental behavior of modern insecticides. While a significant proportion of agrochemicals are inherently chiral, most are still commercialized as racemic mixtures, despite well-documented differences in biological activity, toxicity, and degradation pathways between enantiomers. In this review, we provide a comprehensive and critical analysis of advances in the stereoselective synthesis and resolution of chiral insecticides, with particular emphasis on neonicotinoids, pyrethroids, and oxadiazines, including indoxacarb. A systematic survey of the literature (1985–2025), including peer-reviewed articles and patents, reveals that multiple strategies have been developed to access enantiomerically enriched compounds, including asymmetric organocatalysis, transition-metal catalysis, chiral-pool approaches, biocatalytic transformations, and chromatographic resolution techniques. Among these, recent developments in photoredox catalysis, recyclable metal complexes, and enzyme-mediated processes have significantly improved enantioselectivity and scalability, bridging the gap between academic methodologies and industrial applications. Despite these advances, challenges remain in achieving cost-effective, sustainable, and universally applicable asymmetric processes. Importantly, the relationship between stereochemistry and biological performance underscores the need for integrating synthetic chemistry with toxicological and environmental studies. Future directions point toward the incorporation of green chemistry principles, continuous-flow processes, and computational tools, including machine learning and molecular modeling, to accelerate the rational design of enantiopure agrochemicals. This review highlights both the progress achieved and the critical gaps that must be addressed to realize the potential of stereoselective insecticide development fully.

Abstract: A carbon element exhibits complex behavior. It can be due to its various allotropes. From various carbon precursors, a carbon material can result. The published studies on carbon-based materials are not groundbreaking enough. The discussed results also lack the original science and engineering of carbon materials. The study of each carbon allotrope is a first need. It should follow the binding of the same-state atoms. Depending on the processing conditions of a carbon precursor, a carbon atom can change its state behavior. In the state conversion of a carbon atom, the energy bits shaped-like dashes transfer electrons to nearby unfilled states. The involved dash-shaped energy bit maintains partially conserved behavior. Atoms in the graphite state also study a one-dimensional structure under the execution of electron dynamics. A structure in the nanotube atoms is two-dimensional. A fullerene structure is four-dimensional. In the structural formation of diamond, lonsdaleite, or graphene, the energy bits shaped like a golf stick bind their atoms. The binding of the diamond atoms is from the surface to the south, whereas the formation of a diamond structure is from the south to the surface. In the structural formation of a glassy carbon, the layers of gaseous, graphitic, and lonsdaleite atoms bind simultaneously. The motivation behind this study is to explore the atomic structure in carbon, state conversion, binding in carbon atoms, the glassy carbon structure, and the hardness of carbon materials. It provides a new insight into the basic and applied science of carbon-based materials.

Abstract:

Fluoroalkyl-substituted organoboron compounds are valuable building blocks for organic synthesis and for the development of functional molecules in medicinal chemistry, agrochemicals, and materials science. Building on our previous work on difluoromethyl-substituted borates, we report the synthesis and structural characterization of trifluoromethylated borates, 4,4,5,5-tetramethyl-2-aryl-2-(trifluoromethyl)-1,3,2-dioxaborolan-2-uide salts ([pinB(Aryl)CF₃]^–). Treatment of pinB–Aryl boronates (pinB = 4,4,5,5-tetramethyl-1,3,2-dioxaborolane) with trimethyl(trifluoromethyl)silane (Ruppert–Prakash reagent) in the presence of potassium tert-butoxide and 18-crown-6 (18-cr-6) afforded the corresponding trifluoromethylated borates as isolable crystalline compounds. Compared with the related difluoromethylated borates, the CF₃ substituent increases the tendency of [pinB(Aryl)CF₃]^– to exhibit hygroscopic behavior, as supported by a hydrated crystal structure and the formation of a hygroscopic product. The isolable trifluoromethylborates can serve as reservoirs of electrophilic trifluoromethyl radicals upon oxidation.

Abstract: Oleoresins are complex natural lipophilic matrices traditionally analyzed using chromatographic techniques that require extensive sample preparation, derivatization, and authentic standards. Amazonian oleoresins from Copaifera and Eperua species (Fabaceae) represent valuable bioresources with recognized pharmacological potential, largely attributed to diterpenoids such as copalic and hardwickiic acids, as well as bioactive sesquiterpenes, including the cannabinoid b-caryophyllene. In this study, we present a proof-of-concept application of Direct Analysis in Real Time coupled with High-Resolution Mass Spectrometry (DART-HRMS) as a rapid, direct, and environmentally friendly approach for chemical fingerprinting and semi-targeted screening of the two most important amazonian oleoresins from these two genera: Eperua oleifera and Copaifera multijuga. Analyses were performed using a Q Exactive Orbitrap coupled to a DART ion source under after conditions optimization. Hardwickiic acid was used as a model compound for method optimization, with optimal performance achieved at 200 °C and 100 V, yielding stable signal intensities (CV < 10%) and high mass accuracy (< 1 ppm). The method enabled reproducible detection of diterpenic acids in both oleoresins, allowing differentiation of their chemical profiles and assessment of short-term stability under ambient conditions. In addition to diterpenes, free fatty acids were also detected, expanding the compositional characterization of these matrices. Compound annotation was performed based on accurate mass measurements and literature comparison, corresponding to Level 5 confidence according to established metabolomics criteria. Although the absence of chromatographic separation limits isomer discrimination and absolute quantification, DART-HRMS provides a rapid and solvent-free strategy for chemical fingerprinting and preliminary characterization of oleoresins. This approach aligns with Green Chemistry principles and shows strong potential as a screening and triage tool for quality control, chemotaxonomic studies, and sustainable valorization of Amazonian natural products.

Abstract: The persistence of pharmaceutical contaminants such as carbamazepine (CBZ) in aquatic environments presents a growing challenge for conventional wastewater treatment processes. In this study, potato peel waste was valorised into carbonaceous adsorbents via hydrothermal carbonization (HTC) and conventional pyrolysis, and their performance for CBZ removal from water was systematically compared. Hydrochars were prepared at 200 °C under varying residence times and biomass-to-water ratios, while biochars were produced at 400 °C using KOH activation under different reaction times and impregnation ratios. The materials were characterised using BET surface area analysis, CHNS elemental analysis, and FTIR spectroscopy. Adsorption experiments revealed that HTC-derived hydrochars achieved outstanding CBZ removal efficiencies (up to ~100%) and high uptake capacities (~50 mg g⁻¹) within one minute of contact, despite relatively low surface areas (< 2 m² g⁻¹). In contrast, pyrolysis biochars exhibited significantly lower removal efficiencies (7–55%) and slower, less stable adsorption behaviour. Correlation analysis demonstrated that CBZ removal was strongly associated with surface chemistry—particularly carbon, hydrogen, and nitrogen content and N/C ratio—rather than BET surface area or pore diameter. FTIR analysis indicated that π–π interactions, hydrogen bonding, and pore filling collectively govern CBZ adsorption, with oxygen- and nitrogen-containing functional groups playing a dominant role in rapid uptake. These findings highlight hydrothermal carbonization as an effective, low-severity route for producing high-performance adsorbents from food waste and demonstrate the potential of potato peel–derived hydrochars for rapid pharmaceutical remediation in water treatment applications.

Abstract: A comprehensive thermodynamic and molecular-level investigation of adsorption on MgY and NH₄Y zeolites is presented using inverse gas chromatography at infinite dilution combined with a Hamaker-based formalism and an extended five-parameter Lewis acid–base model. The study establishes a unified framework that integrates dispersive, polar, and donor–acceptor interactions while explicitly accounting for temperature-dependent intermolecular geometry. The results demonstrate that adsorption is governed by a dynamic interplay between London dispersion forces, specific acid–base interactions, and thermal effects, rather than by static or purely additive contributions. The London dispersive surface energy decreases linearly with temperature, reflecting the progressive weakening of electronic correlation forces, while the inter-molecular separation distance exhibits a well-defined linear expansion, enabling the determination of intrinsic contact distances at 0 K. A major finding of this work is that the molecular surface area of adsorbed probes is not a constant geometric property but a thermodynamic quantity that follows a quadratic temperature dependence, revealing the adaptive nature of adsorption geometry. The comparison between MgY and NH₄Y highlights two distinct adsorption regimes: MgY is characterized by a structured and strongly dispersive interaction field associated with Mg²⁺ cations, whereas NH₄Y exhibits enhanced polarity, stronger specific interactions, and increased molecular flexibility driven by hydrogen bonding and protonic effects. The thermodynamic analysis of Lewis acid–base interactions shows that classical linear models are insufficient to describe adsorption on zeolite surfaces. A rigorous statistical evaluation demonstrates that the Hamieh five-parameter model provides the most accurate and physically meaningful description, capturing nonlinear donor–acceptor interactions and amphoteric coupling effects. Overall, this work introduces a novel thermodynamic methodology that links macroscopic surface energetics to microscopic interaction parameters, providing new insights into adsorption mechanisms and offering a powerful tool for the rational design of porous materials in catalysis, separation, and energy-related applications.

Abstract: The preparation of high-performance radiation detector materials such as cadmium zinc telluride (CZT) relies on rigorous and efficient quality control to ensure the consistency of device performance. Traditional manual evaluation based on wafer-by-wafer inspection is time-consuming and makes it difficult to assess the downstream product yield at the ingot level in advance. This paper proposes a machine-learning-based prediction framework for CZT ingots, in which the product-level yield of test wafers from the same ingot is predicted using the double-sided electrical performance and spectral characterization data of a limited number of evaluation wafers. To address the limited number of ingot samples and the significant internal variability among wafers, statistical aggregate features, A/B-side difference features, threshold-ratio features, and intra-ingot Bootstrap resampling were combined, and multiple regression methods, including linear models, Random Forest, XGBoost, and neural networks, were systematically evaluated. The results show that the XGBoost model achieved the best overall performance, with the lowest mean squared error of 0.0352, a mean absolute error of 0.1448, and a Pearson correlation coefficient of 0.3187 on the test set. Furthermore, after combining model prediction with empirical rules, the true yield of test wafers for the top 22% candidate ingots increased from 61.50% to 63.59%. These results indicate that the proposed method can effectively support early ingot screening and processing-priority decisions. This study demonstrates the application potential of data-driven methods in early-stage quality evaluation of CZT crystals and provides a reference framework for yield prediction in similar multi-wafer crystalline materials.

Abstract: The formation of side products is often unavoidable in organic synthesis; however, analyzing these secondary species provides practical insights into reaction pathways, mechanisms, and competing processes. This understanding is essential for optimizing reaction conditions, increasing product yields, and improving overall safety and efficiency. Additionally, side products can sometimes reveal unexpected molecular structures with valuable properties. In this study, we present the characterization of a compound that formed as a side product in a modified Pictet-Spengler reaction. The molecular structure of 2,2′-(methylenebis(3,4-dimethoxy-6,1-phenylene))diacetic acid was elucidated using a combination of NMR, FTIR, UV–Vis, and HRMS spectroscopic techniques.