Chemical Applications Research Articles

Design and Synthesis of Cyclic Dinucleotide Analogues Containing Triazolyl C-Nucleosides.

Natural cyclic dinucleotide (CDN) is the secondary messenger involved in bacterial hemostasis, human innate immunity, and bacterial antiphage immunity. Synthetic CDN and its analogues are key molecular probes and potential immunotherapeutic agents. Several CDN analogues are under clinical research for antitumor immunotherapy. A myriad of synthetic methods have been developed and reported for the preparation of CDN and its analogues. However, most of the protocols require multiple steps, and only one CDN or its analogue is prepared at a time. In this study, a strategy based on a macrocyclic ribose phosphate skeleton containing a 1'-alkynyl group was designed and developed to prepare CDN analogues containing triazolyl C-nucleosides by click chemistry. Combinatorial application of click chemistry and the sulfenylation cascade to the macrocyclic skeleton expanded the diversity of the CDN analogues. This macrocyclic skeleton strategy rapidly and efficiently provides CDN analogues to facilitate research on microbiology, immunology, and immunotherapy.

Life cycle analysis of hydrogen production by different alkaline electrolyser technologies sourced with renewable energy

Green hydrogen has been considered a promising alternative to fossil fuels in chemical and energy applications. In this study, a life cycle analysis is conducted for green hydrogen production sourced with a mixture of renewable energy sources (50 % solar and 50 % wind energy). Two advanced technologies of alkaline electrolysis are selected and compared for hydrogen production: pressurised alkaline electrolyser and capillary-fed alkaline electrolyser. The different value chain stages were assessed in SimaPro, enabling the assessment of the environmental impacts of a green hydrogen production project with 60 MW capacity and 20 years lifetime. The results evaluate the environmental impacts depending on the components, construction and operation requirements. The results demonstrated that capillary-fed alkaline electrolyser technology has lower potential environmental impacts by around 17 % than pressurised alkaline electrolyser technology for all the process stages. The total global warming potential was found to be between 1.98 and 2.39 kg of carbon dioxide equivalent per kg of hydrogen. This study contributes to the electrolysers industry and the planning of green hydrogen projects for many applications towards decarbonization and sustainability.

Lipidomic Profiling of Flammulina velutipes (Curtis) Singer (Agaricomycetes) through Ultra-Performance Liquid Chromatography Coupled with Quadrupole Time-of-Flight Mass Spectrometry: Examining Lipid Dynamics Changes during Fruiting Body Formation and Development.

Flammulina velutipes (enokitake) is widely recognized for its nutritional and medicinal properties. Understanding the biochemical processes, such as lipid metabolism during fruiting body formation, is essential for enhancing mushroom cultivation and utilization. This study aimed at elucidating the dynamic lipidomic changes during seven growth stages of F. velutipes using ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry. Our results revealed significant increases in ceramides along with the growth and a sharp decline in phosphatidylinositols from mycelial to primordial stages. Fatty acid esters of hydroxy fatty acids, recently discovered for their bioactivities, showed high intensities in the mycelial and primordial stages but decreased rapidly thereafter. These findings provide profound insights into the lipid profiles associated with mushroom morphology and development. This lipidomics study establishes a foundational understanding for future research in agricultural and food chemistry applications, potentially improving industrial production and quality control of F. velutipes.

The Awareness Degree of the Principles and Applications of Green Chemistry among Students of Scientific Colleges at University of Bisha

The study aimed to reveal the awareness degree of the principles and applications of green chemistry among the students of scientific colleges at Bisha University. The descriptive (survey) approach was adopted to achieve the study's objectives. The sample consisted of (168) male and female students from the scientific sections in the Colleges of (Medicine, Engineering, Applied Medical Sciences, Computers and Information Technology, and Science) at the University of Bisha. A scale of green chemistry awareness principles and applications was built considering the literature on green chemistry. It consisted of (12) principles and (95) applications related to them. The study reached many results; the level of awareness of the principles and applications of green chemistry among science students at the University of Bisha is weak. The students obtained an average of (4.036) of the total score on the scale, which amounted to (12) points, with a percentage of (33.63%). There are no differences between the students' average scores and the other colleges. There are statistically significant differences at the level of significance (0.01) between the students' average scores on the scale for only four principles. The study presented many recommendations and suggestions.

Wigner kernels: Body-ordered equivariant machine learning without a basis.

Machine-learning models based on a point-cloud representation of a physical object are ubiquitous in scientific applications and particularly well-suited to the atomic-scale description of molecules and materials. Among the many different approaches that have been pursued, the description of local atomic environments in terms of their discretized neighbor densities has been used widely and very successfully. We propose a novel density-based method, which involves computing "Wigner kernels." These are fully equivariant and body-ordered kernels that can be computed iteratively at a cost that is independent of the basis used to discretize the density and grows only linearly with the maximum body-order considered. Wigner kernels represent the infinite-width limit of feature-space models, whose dimensionality and computational cost instead scale exponentially with the increasing order of correlations. We present several examples of the accuracy of models based on Wigner kernels in chemical applications, for both scalar and tensorial targets, reaching an accuracy that is competitive with state-of-the-art deep-learning architectures. We discuss the broader relevance of these findings to equivariant geometric machine-learning.

Differential drivers on the occurrence of antibiotic resistance genes in agricultural soils and crops: Evidence from the different fertilization regimes

Organic fertilizer application caused bacterial resistance contamination in farming systems has been widely documented, and long-term fertilization will exacerbate the migration of antibiotic resistance genes (ARGs) to crops and humans. However, it remains unclear whether a combined pattern of chemical and organic fertilizer application can arrest the high prevalence of ARGs in soil-crop. Here we investigated the ARGs occurrence under different fertilization regimes, and explored the mechanisms by which micro-ecological shifts and geochemical factors in modulating the ARGs fate in soil and crop. The results showed that the soil ARGs abundance was highest under 100% organic fertilizer, while the highest ARGs abundance in crops was observed at 100% chemical fertilizer. Application of organic fertilizers with more than 50% ration intensified the soil accumulation and migration of tetA, sul1, sul2 and macA genes. And, multidrug_transporter, macA and sul1 were co-shared in soil and crop, where ARGs potential hosts differed complete in the two, suggesting that these ARGs may be transferred across media by horizontal transfer. Procrustes analysis revealed that soil microbial community was significantly correlated with ARG hosts, and soil microbial evolutionary pathway was congruent with antibiotic resistance, suggesting that fertilizers affect soil ARGs abundance mainly by altering soil microbial composition and their ecological evolutionary trajectories. While, no significant correlation was observed between endophytes and crop ARG host. Structural equations demonstrated that soil nutrients and crop growth characteristics contributed largely to the prevalence of crop ARGs. This outcome will provide new insights into the high prevalence of ARGs in soil and crop, and offer fertilizer recommendations for effectively curbing antibiotic-resistance contamination in farming systems.

Characterization of runoff phosphorus loss from a combination of long-term fertilizer application and cultivation on sloping croplands

Study regionPurple soil sloping cropland, a representative landscape in the upper reaches of the Yangtze River, and is the main distributed agricultural basis of the Sichuan Basin, Southwest China. Study focusThis study investigated the responses of runoff P loss to several rainfall categories, the combined application of manure and chemical fertilizers, and contour cultivation by analyzing 120 rainfall events that transpired between 2008 and 2022 on a representative purple soil sloping cropland. There were five treatment combinations utilized in this study: no fertilizer application with downslope cultivation (CK), chemical fertilizer application with downslope cultivation (T1), manure and chemical fertilizer application with downslope cultivation (T2), 1.5-fold chemical fertilizer application with downslope cultivation (T3), and chemical fertilizer application with contour cultivation (T4). New hydrological insight of the regionThe runoff depth during large rainstorms was significantly higher (21.5–252.4 %) than that of other rainfall categories (p < 0.05). Dissolved phosphorus (DP) loss was highest during rainstorms, whereas the highest particulate phosphorus (PP) loss was observed during large rainstorms. The runoff depth and sediment yield were significantly higher in CK than those in other treatments (p < 0.05). There were significant linear relationships between runoff depth and PP loss, DP concentration (p < 0.05). The results of this study have great significance in improving our understanding of the characteristics associated with runoff P loss in sloping croplands in Southwest China.

Response of comammox Nitrospira clades A and B communities to long-term fertilization and rhizosphere effects and their relative contribution to nitrification in a subtropical paddy field of China

The recently discovered complete ammonia oxidation (comammox Nitrospira) containing clade A and clade B has further complemented our understanding of nitrification process. Nevertheless, understanding the community feature of comammox Nitrospira clades A and B and their relative contribution to nitrification in paddy rhizosphere are still in its infancy. In this study, we assessed the community diversity and structure of comammox Nitrospira clades A and B in paddy rhizosphere and bulk soils under thirty years of different fertilization strategies, i.e., non-fertilization control (CK), chemical fertilizers application (NPK), and NPK plus swine manure (NPKM), respectively. NPKM significantly increased the a-diversity (Chao1 and Shannon indices) of comammox Nitrospira clade A and altered the community structure (P < 0.05) but had little effect on clade B. A two-way analysis of variance (ANOVA) showed that the effect of long-term fertilization on soil comammox Nitrospira community and nitrification potential rate (PNR) was much greater than that of rhizosphere. Compared with NPK, soil PNR was greatly increased by 51.0% under the NPKM treatment in the rhizosphere (P < 0.05). Phylogenetic analysis showed that NPKM improved the relative abundances of sub-clade A.2.1 and sub-clade A.3.2 of the comammox clade A community, with an average increase of 212.2 and 210.4% in both rhizosphere and bulk soils relative to the NPK treatment. Soil organic matter, NH4+-N, and pH were significant soil drivers of comammox Nitrospira clades A and B community. Furthermore, linear regression and structural equation modeling clearly showed that comammox Nitrospira clade A a-diversity were significantly associated with soil PNR (P < 0.05). Our results suggest (i) that comammox Nitrospira clade A are sensitive to the organic fertilization; and (ii) that comammox Nitrospira clade A contribute more to nitrification than clade B under the long-term organic fertilized paddy soil.

Research progress in physiological function of the rare sugar D-allose

D-allose, a rare sugar with anti-oxidant, anti-inflammatory, anti-cancer, immunosuppressing and other physiological functions, has become a research hotspot in recent years. This paper describes the physical and chemical properties, synthesis methods, metabolism, physiological functions, and applications of D-allose, aiming to promote the functional development of D-allose and facilitate the application of D-allose in the food field and clinical treatment.

Heavy metal accumulation and food safety of lettuce (Lactuca sativa L.) amended by bioslurry and chemical fertilizer application.

The accumulation of heavy metals in soil and plant tissue is a serious concern since it impacts both soil quality and food safety. This study evaluated the accumulation of heavy metals and the food quality of lettuce as a result of the application of chemical fertilizer (CF) and bioslurry (BS). The treatments were CF (158 kg ha-1 NPS and 200 kg ha-1 urea), BS (5 ton ha-1), and control with no fertilizer, laid out in a randomized complete block design with three replications. Soil samples were analyzed for their physico-chemical characteristics. The concentrations of 10 heavy metals (As, Pb, Zn, Cd, Cu, Ni, Co, Fe, Mn, and Cr) in the agricultural soil, bioslurry, and lettuce tissue were determined. Both the BS and CF reduced the concentrations of most heavy metals in the agricultural soil, particularly As, Pb, and Cd. Only the mean concentration of Cd in the agricultural soils exceeded the threshold level set by WHO/FAO (2011) for agricultural soils. Similarly, the concentration of As, Pb, and Cd in lettuce tissue grown in BS-treated soils and the concentration of As in agricultural soils surpassed the limit set for vegetables. Given the toxicities of As, Cd, and Pb, as well as the effect on food safety, human health, and the environment, it is unsafe to cultivate lettuce using either the agricultural soil or BS in the study area.

Deductive Machine Learning Challenges and Opportunities in Chemical Applications.

Contemporary machine learning algorithms have largely succeeded in automating the development of mathematical models from data. Although this is a striking accomplishment, it leaves unaddressed the multitude of scenarios, especially across the chemical sciences and engineering, where deductive, rather than inductive, reasoning is required and still depends on manual intervention by an expert. This review describes the characteristics of deductive reasoning that are helpful for understanding the role played by expert intervention in problem-solving and explains why such interventions are often relatively resistant to disruption by typical machine learning strategies. The article then discusses the factors that contribute to creating a deductive bottleneck, how deductive bottlenecks are currently addressed in several application areas, and how machine learning models capable of deduction can be designed. The review concludes with a tutorial case study that illustrates the challenges of deduction problems and a notebook for readers to experiment with on their own.

Automated droplet manipulation enabled by a machine-vision-assisted acoustic tweezer

Automated droplet manipulation holds great significance for various biochemical applications, including but limited to heavy metal ions detection. Despite notable progress, contactless-acoustic-tweezer-based automated droplet manipulation on superhydrophobic surfaces is rarely reported. In this work, we introduce a machine-vision-assisted acoustic tweezer (MVAAT) for automated and contactless manipulation of droplets on a superhydrophobic surface. The MVAAT generates ultrasound standing waves between an ultrasonic transducer (UST) and a superhydrophobic surface, inducing acoustic radiation force to facilitate contactless droplet manipulation on the superhydrophobic surface. An industrial-camera-based machine vision system is employed for real-time detection and tracking of droplets, providing precise droplet positions for automated droplet transportation and merging via a UST equipped on a Cartesian robot. Experimental results demonstrate that the proposed MVAAT can transport droplets of various volumes on a superhydrophobic surface along planned paths at considerably high velocities exceeding one centimeter per second. Furthermore, with the vision feedback, the MVAAT can reliably and precisely transport a droplet to a target position, even if the droplet fails to follow the UST during its movement. Moreover, automated merging and patterning of multiple droplets are achieved, showcasing the versatility of the MVAAT. Last, the MVAAT is applied for fluorescence-based Cu2+ detection to showcase its potential for practical biochemical analyses. The proposed MVAAT significantly expands the capability of ultrasound for droplet manipulation on superhydrophobic surfaces, promising numerous practical applications in biology and chemistry.

Cornelian Cherry (Cornus mas L.): A Comprehensive Review on its Usage Areas, Biological Activities, Mineral, Phenolic and Chemical Contents and Applications

Cornelian Cherry (Cornus mas L.): A Comprehensive Review on its Usage Areas, Biological Activities, Mineral, Phenolic and Chemical Contents and Applications

Modulating Heavy Atom Effect in Germylene for Persistent Room Temperature Phosphorescence.

It is worth but still challenging to develop the low-valent main group compounds with persistent room temperature phosphorescence (pRTP). Herein, we presented germylene-based persistent phosphors by introduction of low-valent Ge center into chromophore. A novel phosphors CzGe and its series of derivatives, namely CzGeS, CzGeSe, CzGeAu, and CzGeCu, were synthesized. Experiments and theoretical calculations reveal that the pRTP behavior were "turn on" due to the heavy atom effect of germylene. More importantly, the low-valent of oxidation state and structural traits propelled GeCz had a balance between the intersystem crossing and the shortening of lifetime caused by the heavy atoms, resulting the ultralong lifetime of 309 ms and phosphorescent quantum efficiency of 15.84 %, which is remarkable among heavy main group phosphors. This research provides valuable insights to the design of heavy atoms in phosphors and expand the applications of germylene chemistry.

Smart nutrient management Nutrient Expert® enhances rice productivity through adjusting source-sink relationships during grain filling

Smart nutrient management optimises chemical fertiliser application while maintaining crop yields. Nutrient Expert® (NE) is a user-friendly smart nutrient management system designed to improve the productivity of smallholder farmers. However, the physiological mechanisms underlying the effects of nutrient management have yet to be fully understood. We analysed data from field experiments conducted in South and Northeast China to explore the effects of different nitrogen (N) fertiliser inputs and nutrient management systems on panicle weight and post-flowering source-sink relationships in various cropping seasons of rice. Treatments included NE recommendation, local farmers’ practices (FP), soil test based fertiliser recommendation (ST), and four N rate treatments with plus or minus 25 % and plus or minus 50 % of NE. Our analysis indicated that rice panicle weight and N accumulation increased with increasing N application rate up to a recommended rate by NE in most cases, beyond which there was little further increase. Moreover, NE significantly enhanced rice panicle weight and N accumulation compared to FP and ST in the single-season rice in Northeast China. In all experiments, both in South and Northeast China, the post-flowering source-sink difference gradually increased from negative to positive values with an increase in N application rate. Too low N application rate resulted in insufficient source supply, while too high N application rate gave excessive source supply since the sink demand reached its upper limit. Compared with FP and ST, NE achieved higher source supply and sink demand in the single-season rice, and mobilised more N from source organs to sink organs. Our analysis provides evidence for positive impacts of integrated nutrient management strategies on rice source-sink relationships and offers a physiological basis for improved rice productivity of designed NE nutrient management strategies.

Modelling a chemical plant using grey‐box models employing the support vector regression and artificial neural network

AbstractIn this work, the performances of a nonlinear dynamic industrial process are examined using grey‐box (GB) models. To understand the dynamics of the system, the transient state is targeted. A white‐box (WB) model holds the prevailing knowledge using some assumptions. The performance of this model is limited. Artificial neural network (ANN) and support vector regression (SVR), which are techniques employed in numerous chemical engineering applications, are employed to construct the associated black‐box (BB) models. GA is used to optimize the SVR parameters. Dimensional and range extrapolations of different manipulated inputs, feed concentrations, feed temperatures, and cooling temperatures of the GB model and BB model are discussed. The different inputs extrapolation has different results because each input's effectiveness in the system is different. The results are compared, and the best model is suggested among the models, ANN, SVR, first principle (FP)‐ANN serial structure, FP‐ANN parallel structure, FP‐SVR serial structure, and FP‐SVR parallel structure.

Exploring the Chemistry, Reactions, Applications, and Biomedical Potentials of 2-Nitrobenzaldehyde and 2-Chlorobenzaldehyde

This article investigates the diverse chemical reactions and applications of 2-nitrobenzaldehyde, exploring its versatility in synthetic organic chemistry. The focus is on key reactions such as reduction to yield 2-aminobenzaldehyde, Schiff base synthesis with primary amines, Michael addition reactions, Sandmeyer reaction for the formation of 2-nitrobenzoic acid, selenium dioxide oxidation to 2-nitrobenzoic acid, and condensation reactions leading to benzanthrone derivatives. Each reaction pathway is discussed along with its potential applications in various fields. The second part of the review shifts the spotlight to 2-chlorobenzaldehyde, emphasizing its physical and chemical properties. Further exploration of 2-chlorobenzaldehyde's chemical reactivity reveals its engagement in nucleophilic addition reactions, alcoholysis reactions, acetylation reactions, reductive amination reactions, Witting reactions, and halogenation reactions. These reactions showcase the compound's adaptability and utility in diverse synthetic pathways. This article also discusses the biomedical application of 2-chlorobenzaldehyde and 2-nitrobezaldehyde.

Deep-Eutectic-Solvent-in-Water Pickering Emulsions Stabilized by Starch Nanoparticles.

Deep eutectic solvents (DESs) have received extensive attention in green chemistry because of their ease of preparation, cost-effectiveness, and low toxicity. Pickering emulsions offer advantages such as long-term stability, low toxicity, and environmental friendliness. The oil phase in some Pickering emulsions is composed of solvents, and DESs can serve as a more effective alternative to these solvents. The combination of DESs and Pickering emulsions can improve the applications of green chemistry by reducing the use of harmful chemicals and enhancing sustainability. In this study, a Pickering emulsion consisting of a DES (menthol:octanoic acid = 1:1) in water was prepared and stabilized using starch nanoparticles (SNPs). The emulsion was thoroughly characterized using various techniques, including optical microscopy, transmission microscopy, laser particle size analysis, and rheological measurements. The results demonstrated that the DES-in-water Pickering emulsion stabilized by the SNPs had excellent stability and retained its structural integrity for more than 200 days at room temperature (20 °C). This prolonged stability has significant implications for many applications, particularly in the field of storage and transportation. This Pickering emulsion based on DESs and SNPs is sustainable and stable, and it has great potential to improve green chemistry practices in various fields.

Ex vivo liquid core fiber photometry with high-resolution 3D printing

High resolution 3D printing emerges as an alternative to microfabrication due to its fine resolution along with one-step manufacturing. Thus, it is broadly used in many fields, such as biological and chemical applications. We introduce such a technique to the design of the optofluidic probe by integrating optics and microfluidics as an ex vivo liquid core fiber photometry. We build the optofluidic probes with various T-shapes and conduct the transmission measurements and the ray tracing simulations, where the results are comparable. Through the transmission and fluorescence measurements, we obtain optimized curl T-shape dimensions of 524 µm wide, ∼50 µm thick, and 350 µm long with longitudinal spaces between them of 260 um. Furthermore, a heightened level of complexity in structure, characterized by a feature size of 25 µm, is attained through the improvement process. We conclude the feasibility of this optofluidic system with two applications: the in vivo-like setting consisting of thyroid biopsy training phantom and human plasma and the ex vivo-like setting consisting of the mice brain slices stained with wheat germ agglutinin (WGA). This prototype is an important step of establishing a 3D printing optofluidic applications for various in vivo research.

The Hamilton Receptor in Supramolecular Polymer Sciences.

Supramolecular polymers are polymeric materials of monomeric fragments, held jointly by reversible and directional non-covalent interactions such as multiple hydrogen-bonding, charge transfer effects, host-guest interactions, metal coordination, and aromatic stacking. This review article on the Hamilton-based supramolecular polymers aims to shed light on the molecular recognition achievements by the Hamilton-based polymeric systems, evaluate Hamilton receptor's future prospects, and capitalize its potential applications in supramolecular chemistry. To the best of our knowledge, this is the first elaborative and sole manuscript in which polymeric Hamilton receptors are being exposed in detail. The first portion of this manuscript is related to the importance and urgency of polymers along with the historic background of Hamilton receptors. The middle section discloses the potential applications of Hamilton-type receptors in various fields, e.g., dendrimers, mechanically polymeric rotaxanes, and self-assemblies. The final section of the manuscript discloses the future aspects and the importance of novel polymer-based Hamilton-type receptors in the modern era. We believe that this first review in this emerging yet immature field will be useful to inspire scientists around the world to find the unseen future prospects, thereby boosting the field related to this valued artificial receptor in the province of supramolecular chemistry and also in other domains of scientific fields and technology, as well.