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A NIR and ratiometric fluorescent probe for quantitative detection of SO_(2) derivatives in Chinese medicinal materials and bioimaging in vivo
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作者 Meitong Wu Ke Wu +7 位作者 Shumin Feng Li Xu Mi Lei Jianmei Chen Shuang Li Mian Qin Dahui Liu Guoqiang Feng 《Chinese Chemical Letters》 2026年第1期434-439,共6页
Sulfur dioxide(SO_(2)) and its derivatives have been recognized as harmful environmental pollutants.However,they are often produced during the processing of traditional Chinese medicines,potentially compromising the q... Sulfur dioxide(SO_(2)) and its derivatives have been recognized as harmful environmental pollutants.However,they are often produced during the processing of traditional Chinese medicines,potentially compromising the quality of these medicinal materials and contributing to various health issues.Due to a lack of effective monitoring and imaging tools,the physiological effects of excessive SO_(2) residues in traditional Chinese medicine remain unclear.Therefore,developing a rapid and effective tool for detecting SO_(2) is crucial for understanding its metabolic pathways and effects in vivo.In this study,we developed a near infrared(NIR) and ratiometric fluorescent probe,NIR-RS,which exhibits high sensitivity,selectivity,and rapid response for SO_(2) detection.Notably,NIR-RS accurately quantifies SO_(2) contents in Pinelliae rhizoma(P.rhizoma) samples,with recovery rates from 98.46 % to 102.40 %,and relative standard deviations(RSDs)< 5.0 %.For bioimaging applications,NIR-RS has low cytotoxicity and good mitochondrial-targeting ability,making it suitable for imaging exogenous and endogenous SO_(2) in mitochondria.Additionally,NIR-RS was successfully applied to image SO_(2) content of P.rhizoma samples within cells,revealing that high SO_(2) residue elevated mitochondria adenosine triphosphate(ATP) content,these findings reveal that P.rhizoma with excessive SO_(2) can affect the organism's growth mechanisms through alterations in ATP pathways.In vivo,SO_(2) was found to predominantly accumulate in the liver following gavage with P.rhizoma solution,with accumulation levels increasing in proportion to SO_(2) residue concentration.High SO_(2) concentrations in P.rhizoma can cause pulmonary fibrosis and gastric mucosal damage.This work provides a valuable tool for regulating SO_(2) content in P.rhizoma and may help researcher better understand the metabolism of SO_(2) derivatives and explore their physiological roles in biological systems. 展开更多
关键词 Fluorescent probe SO_(2)derivatives metabolism quantitative analysis Pinelliae rhizoma Fluorescent imaging
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Simultaneous determination of five phenylethanoid glycosides in Cistanches Herba using quantitative analysis of multi-components by single marker 被引量:11
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作者 Ruiyan Li Mingbo Zhao +1 位作者 Pengfei Tu Yong Jiang 《Journal of Chinese Pharmaceutical Sciences》 CAS CSCD 2019年第8期537-546,共10页
In the present study, a method for the quantitative analysis of multi-components by single marker(QAMS) has been developed and validated for the simultaneous determination of echinacoside(ECH), tubuloside A, acteoside... In the present study, a method for the quantitative analysis of multi-components by single marker(QAMS) has been developed and validated for the simultaneous determination of echinacoside(ECH), tubuloside A, acteoside, isoacteoside, and2’-acetylacteoside in Cistanches Herba. ECH was used as the internal standard(IS) to obtain the relative correction factors(RCFs) of the other four phenylethanoid glycosides(PhGs);meanwhile, various influencing factors on RCFs were investigated under different conditions. The content of each component was calculated with RCF. The results were compared with those obtained by the external standard method(ESM) to verify the feasibility and accuracy of the established QAMS method. No significant difference was found in the quantitative results of 10 batches of Cistanches Herba between QAMS and ESM. The proposed QAMS method for simultaneous determination of PhGs in Cistanches Herba is accurate and feasible, providing an efficient and economical approach for the quality control of Cistanches Herba. 展开更多
关键词 Cistanches Herba Phenylethanoid glycosides quantitative analysis of multi-components by single-marker Relative correction factors
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RPSR1,a major quantitative trait locus for Pythium stalk rot resistance in maize 被引量:2
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作者 Shengfeng He Junbin Chen +4 位作者 Chuang Liu Dandan Liu Lei Wang Canxing Duan Wangsheng Zhu 《The Crop Journal》 2025年第1期51-61,共11页
Pythium stalk rot(PSR)is a destructive disease of maize,severely affecting yield and grain quality.The identification of quantitative trait loci(QTL)or genes for resistance to PSR forms the basis of diseaseresistant h... Pythium stalk rot(PSR)is a destructive disease of maize,severely affecting yield and grain quality.The identification of quantitative trait loci(QTL)or genes for resistance to PSR forms the basis of diseaseresistant hybrids breeding.In this study,a major QTL,Resistance to Pythium stalk rot 1(RPSR1),was identified from a set of recombinant inbred lines derived from MS71 and POP.Using a recombinant progeny testing strategy,RPSR1 was fine-mapped in a 472 kb interval.Through candidate gene expression,gene knock-down and knock-out studies,a leucine-rich repeat receptor-like kinase gene,PEP RECEPTOR 2(ZmPEPR2),was assigned as a PSR resistance gene.These results provide insights into the genetic architecture of resistance to PSR in maize,which should facilitate breeding maize for resistance to stalk rot. 展开更多
关键词 MAIZE Pythium stalk rot quantitative trait loci(QTL) LRR-RLK ZmPEPR2
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Operando quantitatively analyses of polarizations in all-vanadium flow batteries 被引量:1
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作者 Zhenyu Wang Jing Sun +8 位作者 Jiadong Shen Zixiao Guo Xiaosa Xu Jin Li Jiayou Ren Yiju Li Tianshuai Wang Xinzhuang Fan Tianshou Zhao 《Journal of Energy Chemistry》 2025年第6期178-184,I0005,共8页
All-vanadium flow batteries(VFBs)are one of the most promising large-scale energy storage technologies.Conducting an operando quantitative analysis of the polarizations in VFBs under different conditions is essential ... All-vanadium flow batteries(VFBs)are one of the most promising large-scale energy storage technologies.Conducting an operando quantitative analysis of the polarizations in VFBs under different conditions is essential for developing high power density batteries.Here,we employ an operando decoupling method to quantitatively analyze the polarizations in each electrochemical and chemical reaction of VFBs under different catalytic conditions.Results show that the reduction reaction of V^(3+)presents the largest activation polarization,while the reduction reaction of VO_(2)^(+)primarily contributes to concentration polarizations due to the formation of the intermediate product V_(2)O_(3)^(3+).Additionally,it is found that the widely used electrode catalytic methods,incorporating oxygen functional groups and electrodepositing Bi,not only enhance the reaction kinetics but also exacerbate concentration polarizations simultaneously,especially during the discharge process.Specifically,in the battery with the high oxygen-containing electrodes,the negative side still accounts for the majority of activation loss(75.3%)at 200 mA cm^(-2),but it comes down to 36,9% after catalyzing the negative reactions with bismuth.This work provides an effective way to probe the limiting steps in flow batteries under various working conditions and offers insights for effectively enhancing battery performance for future developments. 展开更多
关键词 Vanadium flow battery quantitative analysis Polarization Oxygen functional groups BISMUTH
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Attention Eraser and Quantitative Measures for Automated Bone Age Assessment
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作者 Liuqiang Shu Lei Yu 《Computers, Materials & Continua》 SCIE EI 2025年第1期627-644,共18页
Bone age assessment(BAA)aims to determine whether a child’s growth and development are normal concerning their chronological age.To predict bone age more accurately based on radiographs,and for the left-hand X-ray im... Bone age assessment(BAA)aims to determine whether a child’s growth and development are normal concerning their chronological age.To predict bone age more accurately based on radiographs,and for the left-hand X-ray images of different races model can have better adaptability,we propose a neural network in parallel with the quantitative features from the left-hand bone measurements for BAA.In this study,a lightweight feature extractor(LFE)is designed to obtain the featuremaps fromradiographs,and amodule called attention erasermodule(AEM)is proposed to capture the fine-grained features.Meanwhile,the dimensional information of the metacarpal parts in the radiographs is measured to enhance the model’s generalization capability across images fromdifferent races.Ourmodel is trained and validated on the RSNA,RHPE,and digital hand atlas datasets,which include images from various racial groups.The model achieves a mean absolute error(MAE)of 4.42 months on the RSNA dataset and 15.98 months on the RHPE dataset.Compared to ResNet50,InceptionV3,and several state-of-the-art methods,our proposed method shows statistically significant improvements(p<0.05),with a reduction in MAE by 0.2±0.02 years across different racial datasets.Furthermore,t-tests on the features also confirm the statistical significance of our approach(p<0.05). 展开更多
关键词 Bone age assessment attention eraser quantitative feature metacarpal bones
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Quantitative insight into fracture distribution during supercritical CO_(2)fracturing in tight sandstone formation 被引量:1
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作者 Bing Yang Hai Huang +5 位作者 Qian-Qian Ren Hai-Zhu Wang Bin Wang Jun Ni Yong Zheng Wen-Tong Zhang 《Petroleum Science》 2025年第4期1670-1685,共16页
Supercritical CO_(2)(SC-CO_(2))fracturing stands out a promising waterless stimulation technique in the development of unconventional resources.While numerous studies have delved into the inducedfracture mechanism of ... Supercritical CO_(2)(SC-CO_(2))fracturing stands out a promising waterless stimulation technique in the development of unconventional resources.While numerous studies have delved into the inducedfracture mechanism of SC-CO_(2),the small scale of rock samples and synthetic materials used in many studies have limited a comprehensive understanding of fracture propagation in unconventional formations.In this study,cubic tight sandstone samples with dimensions of 300 mm were employed to conduct SC-CO_(2)fractu ring experiments under true-triaxial stre ss conditions.The spatial morphology and quantitative attributes of fracture induced by water and SC-CO_(2)fracturing were compared,while the impact of in-situ stress on fracture propagation was also investigated.The results indicate that the SCCO_(2)fracturing takes approximately ten times longer than water fracturing.Furthermore,under identical stress condition,the breakdown pressure(BP)for SC-CO_(2)fracturing is nearly 25%lower than that for water fracturing.A quantitative analysis of fracture morphology reveals that water fracturing typically produces relatively simple fracture pattern,with the primary fracture distribution predominantly controlled by bedding planes.In contrast,SC-CO_(2)fracturing results in a more complex fracture morphology.As the differential of horizontal principal stress increases,the BP for SC-CO_(2)fractured rock exhibits a downward trend,and the induced fracture morphology becomes more simplified.Moreover,the presence of abnormal in-situ stress leads to a further increase in the BP for SC-CO_(2)fracturing,simultaneously enhancing the development of a more conductive fracture network.These findings provide critical insights into the efficiency and behavior of SC-CO_(2)fracturing in comparison to traditional water-based fracturing,offering valuable implication for its potential applications in unconventional reservoirs. 展开更多
关键词 Supercritical CO_(2) True-triaxial fracturing Tight sandstone Fracture propagation quantitative analysis
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Quantitative detection of trace nanoplastics (down to 50 nm) via surface-enhanced Raman scattering based on the multiplex-feature coffee ring 被引量:1
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作者 Xinao Lin Fengcai Lei +5 位作者 Xiu Liang Yang Jiao Xiaofei Zhao Zhen Li Chao Zhang Jing Yu 《Opto-Electronic Advances》 2025年第6期27-39,共13页
Quantitative detection of trace small-sized nanoplastics(<100 nm)remains a significant challenge in surface-enhanced Raman scattering(SERS).To tackle this issue,we developed a hydrophobic CuO@Ag nanowire substrate ... Quantitative detection of trace small-sized nanoplastics(<100 nm)remains a significant challenge in surface-enhanced Raman scattering(SERS).To tackle this issue,we developed a hydrophobic CuO@Ag nanowire substrate and introduced a multiplex-feature analysis strategy based on the coffee ring effect.This substrate not only offers high Raman enhancement but also exhibits a high probability of detection(POD),enabling rapid and accurate identification of 50 nm polystyrene nanoplastics over a broad concentration range(1–10−10 wt%).Importantly,experimental results reveal a strong correlation between the coffee ring formation and the concentration of nanoplastic dispersion.By incorporating Raman signal intensity,coffee ring diameter,and POD as combined features,we established a machine learning-based mapping between nanoplastic concentration and coffee ring characteristics,allowing precise predictions of dispersion concentration.The mean squared error of these predictions is remarkably low,ranging from 0.21 to 0.54,representing a 19 fold improvement in accuracy compared to traditional linear regression-based methods.This strategy effectively integrates SERS with wettability modification techniques,ensuring high sensitivity and fingerprinting capabilities,while addressing the limitations of Raman signal intensity in accurately reflecting concentration changes at ultra-low levels,providing a new idea for precise SERS measurements of nanoplastics. 展开更多
关键词 quantitative detection of trace nanoplastics surface-enhanced Raman scattering coffee ring multiplexfeature analysis machine learning
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An economical and flexible chip using surface-enhanced infrared absorption spectroscopy for pharmaceutical detection:Combining qualitative analysis and quantitative detection 被引量:1
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作者 Jikai Wang Pengfei Zeng +3 位作者 Haitao Xie Suisui He Xilin Xiao Cuiyun Yu 《Journal of Pharmaceutical Analysis》 2025年第2期474-476,共3页
Infrared(IR)spectroscopy,a technique within the realm of molecular vibrational spectroscopy,furnishes distinctive chemical signatures pivotal for both structural analysis and compound identification.A notable challeng... Infrared(IR)spectroscopy,a technique within the realm of molecular vibrational spectroscopy,furnishes distinctive chemical signatures pivotal for both structural analysis and compound identification.A notable challenge emerges from the misalignment between the mid-IR light wavelength range and molecular dimensions,culminating in a constrained absorption cross-section and diminished vibrational absorption coefficients(Supplementary data). 展开更多
关键词 pharmaceutical detection quantitative detection structural analysis surface enhanced infrared absorption spectroscopy qualitative analysis chemical signatures infrared spectroscopy molecular vibrational spectroscopyfurnishes
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Quantitative Strengthening Evaluation of Mg-Zn-Y Alloys Containing Icosahedral Quasi-Crystalline Phase
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作者 Wang Yingnan Meng Xiaokai Guo Junhong 《稀有金属材料与工程》 北大核心 2025年第3期612-617,共6页
Mg-4.8Zn-0.8Y,Mg-18Zn-3Y,Mg-15Zn-5Y,Mg-30Zn-5Y and Mg-42Zn-7Y(wt%)alloys containing icosahedral quasicrystalline phases were prepared using the ordinary solidification method.The impact of Mg matrix porosity on the te... Mg-4.8Zn-0.8Y,Mg-18Zn-3Y,Mg-15Zn-5Y,Mg-30Zn-5Y and Mg-42Zn-7Y(wt%)alloys containing icosahedral quasicrystalline phases were prepared using the ordinary solidification method.The impact of Mg matrix porosity on the tensile strength and hardness of the alloys was studied.The porosity of the Mg matrix was quantitatively assessed using scanning electron microscope and Image-Pro Plus 6.0 software.Tensile tests were conducted at room temperature.Results show that the maximum tensile strength of the alloy is 175.56 MPa,with a corresponding Mg matrix porosity of 76.74%.Through fitting analysis,it is determined that the maximum tensile strength is achieved when the porosity of the Mg matrix is 64.87%.The microhardness test results indicate a gradual decrease in alloy hardness with increasing the porosity of Mg matrix.This study provides an effective quantitative analysis method for enhancing the mechanical properties of magnesium alloys. 展开更多
关键词 Mg-Zn-Y alloy Mg matrix porosity mechanical properties quantitative analysis
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Some studies on stochastic optimization based quantitative risk management
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作者 HU Zhaolin 《运筹学学报(中英文)》 北大核心 2025年第3期135-159,共25页
Risk management often plays an important role in decision making un-der uncertainty.In quantitative risk management,assessing and optimizing risk metrics requires eficient computing techniques and reliable theoretical... Risk management often plays an important role in decision making un-der uncertainty.In quantitative risk management,assessing and optimizing risk metrics requires eficient computing techniques and reliable theoretical guarantees.In this pa-per,we introduce several topics on quantitative risk management and review some of the recent studies and advancements on the topics.We consider several risk metrics and study decision models that involve the metrics,with a main focus on the related com-puting techniques and theoretical properties.We show that stochastic optimization,as a powerful tool,can be leveraged to effectively address these problems. 展开更多
关键词 stochastic optimization quantitative risk management risk measure computing technique statistical property
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Quantitative measure and visualization for local shock strength in two-dimensional flow
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作者 Jiashuo Li Aiming Shi Earl H.Dowell 《Acta Mechanica Sinica》 2025年第5期79-92,共14页
The concept of local shock strength and a quantitative measure index str of local shock strength are proposed,derived from the oblique shock relation and the monotonic relationship between total pressure loss ratio an... The concept of local shock strength and a quantitative measure index str of local shock strength are proposed,derived from the oblique shock relation and the monotonic relationship between total pressure loss ratio and normal Mach number.Utilizing the high density gradient characteristic of shock waves and the oblique shock relation,a post-processing algorithm for two-dimensional flow field data is developed.The objective of the post-processing algorithm is to obtain specific shock wave location coordinates and calculate the corresponding str from flow filed data under the calibration of the oblique shock relation.Valida-tion of this post-processing algorithm is conducted using a standard model example that can be solved analytically.Combining the concept of local shock strength with the post-processing algorithm,a local shock strength quantitative mapping approach is established for the first time.This approach enables a quantitative measure and visualization of local shock strength at distinct locations,represented by color mapping on the shock structures.The approach can be applied to post-processing numerical sim-ulation data of two-dimensional flows.Applications to the intersection of two left-running oblique shock waves(straight shock waves),the bow shock in front of a cylinder(curved shock wave),and Mach reflection(mixed straight and curved shock waves)demonstrate the accuracy,and effectiveness of the mapping approach in investigating diverse shock wave phenomena.The quan-titative mapping approach of str may be a valuable tool in the design of supersonic/hypersonic vehicles and the exploration of shock wave evolution. 展开更多
关键词 Shock wave Local shock strength quantitative measure index Post-processing algorithm quantitative mapping
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Novel multi-component synergistic bioink that balances biocompatibility and mechanical strength for cartilage regeneration
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作者 Zijun MA Wendan JIA +5 位作者 Xiaoyuan WANG Rong CHENG Lu HAN Meng LI Xiaoning YANG Shengbo SANG 《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》 2025年第12期1156-1171,共16页
Hydrogels,owing to their porous network structure resembling the extracellular matrix(ECM),have become essential scaffold materials in the field of cartilage tissue engineering.Among them,gelatin methacrylate(GelMA)hy... Hydrogels,owing to their porous network structure resembling the extracellular matrix(ECM),have become essential scaffold materials in the field of cartilage tissue engineering.Among them,gelatin methacrylate(GelMA)hydrogels are widely used in bioink development due to their excellent biocompatibility,biodegradability,and tunable photo-crosslinking properties.However,the high biocompatibility of pure GelMA often comes at the cost of mechanical strength,limiting its applicability in cartilage regeneration.To overcome this trade-off,this study developed composite bioinks based on GelMA,silk fibroin(SF),and polyethylene oxide(PEO)for fabricating porous hydrogel scaffolds,which were then systematically characterized in terms of morphology,porosity,hydrophilicity,mechanical strength,rheological behavior,printability,and cytocompatibility.In this design,PEO serves as a porogen to generate highly porous structures(porosity up to 88%),while SF compensates for the mechanical loss caused by PEO,enabling the scaffold to retain a compression strength of up to 29.10 kPa.Among the tested formulations,the 10%GelMA/1%SF/1.5%PEO(1%=0.01 g/mL)bioink exhibited excellent printability,mechanical integrity,and cytocompatibility,and it supported a robust deposition of collagenⅡand aggrecan by chondrocytes after printing.This work provides a versatile strategy for balancing the biocompatibility and mechanical robustness in bioinks,offering a promising platform for next-generation cartilage tissue engineering scaffolds. 展开更多
关键词 Silk fibroin Polyethylene oxide multi-component collaboration Cartilage regeneration Tissue engineering
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Multi-component decompositions,linear superpositions,and new nonlinear integrable coupled KdV-type systems
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作者 Xiazhi Hao S Y Lou 《Communications in Theoretical Physics》 2025年第2期1-12,共12页
In the realm of nonlinear integrable systems,the presence of decompositions facilitates the establishment of linear superposition solutions and the derivation of novel coupled systems exhibiting nonlinear integrabilit... In the realm of nonlinear integrable systems,the presence of decompositions facilitates the establishment of linear superposition solutions and the derivation of novel coupled systems exhibiting nonlinear integrability.By focusing on single-component decompositions within the potential BKP hierarchy,it has been observed that specific linear superpositions of decomposition solutions remain consistent with the underlying equations.Moreover,through the implementation of multi-component decompositions within the potential BKP hierarchy,successful endeavors have been undertaken to formulate linear superposition solutions and novel coupled Kd V-type systems that resist decoupling via alterations in dependent variables. 展开更多
关键词 integrable system single-component decomposition multi-component decomposition linear superposition integrable coupled KdV-type system
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A facile high-efficiency preparation strategy for Al-containing multi-component boride microcrystals with superior comprehensive performance
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作者 Yong Fan Jinfeng Nie +7 位作者 Zhigang Ding Yujing Zhang Xiang Chen Wei Liu Sen Yang Sida Liu Xiangfa Liu Yonghao Zhao 《Journal of Materials Science & Technology》 2025年第1期190-203,共14页
Multi-component transition group metal borides(MMB_(2))have become a research hotspot due to their new composition design concepts and superior properties compared with conventional ceramics.Most of the current method... Multi-component transition group metal borides(MMB_(2))have become a research hotspot due to their new composition design concepts and superior properties compared with conventional ceramics.Most of the current methods,however,are complicated and time-consuming,the mass production remains a chal-lenge.Herein,we proposed a new high-efficiency strategy for synthesis of MMB_(2)using molten aluminum as the medium for the first time.The prepared Al-containing multi-component borides(TiZrHfNbTa)B_(2)microcrystals had a homogeneous composition with a hexagonal AlB_(2)structure and ultra-high hardness value of∼35.3 GPa,which was much higher than data reported in the literature and the rule of mix-ture estimations.Furthermore,combined with the First-principles calculation results,we found that the Poisson’s ratio(v)values exhibit a clearly ascending trend from 0.17 at VEC=3.5 to 0.18 at VEC=3.4,then to 0.201 at VEC=3.2 with the increasing of Al content.This indicates that the intrinsic toughness of multi-component boride microcrystals is obviously enhanced by the trace-doped Al elements.Besides,the fabricated Al-containing multi-component boride microcrystals have superior oxidation activation en-ergy and structural stability.The enhanced oxidation resistance is mainly attributed to the formation of a protective Al2 O3 oxide layer and the lattice distortion,both of which lead to sluggish diffusion of O_(2).These findings propose a new unexplored avenue for the fabrication of MMB_(2)materials with supe-rior comprehensive performance including ultra-hardness and intrinsically improved thermo-mechanical properties. 展开更多
关键词 multi-component borides First-principles calculations Crystal growth Mechanical properties Oxidation behavior
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Cryptocurrency Volatility and Its Impact on Emerging Markets: Quantitative Analysis
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作者 Xinyang Kray Wang 《Economics World》 2025年第2期106-112,共7页
Cryptocurrency,a booming decentralised asset designed based on the blockchain architecture,is particularly important to the market at the present time by studying the volatility risk of cryptocurrencies.In this paper,... Cryptocurrency,a booming decentralised asset designed based on the blockchain architecture,is particularly important to the market at the present time by studying the volatility risk of cryptocurrencies.In this paper,we empirically analyse the volatility risk of cryptocurrencies through quantitative analysis models,comprehensively using the Markov state transition GARCH model with skewed distribution(Skew-MSGARCH)and the autoregressive conditional volatility density ARJI model introducing the Poisson jump factor,and selecting the earliest developed and the most mature currency price volatility daily return series,to deeply explore the volatility risk of digital cryptocurrencies.risk.Finally,it can be seen through in-depth analyses that the expectation factor and information inducement are the main reasons leading to the exacerbation of the volatility risk of digital cryptocurrencies.It is recommended that this situation be optimised and improved in terms of the value function of digital cryptocurrencies themselves and the implementation of systematic risk management and regulatory innovation.As an important component of the digital economy,blockchain technology can effectively regulate and improve the volatility of digital cryptocurrencies under macroeconomic policies,thereby maintaining the security and stability of emerging financial markets. 展开更多
关键词 cryptocurrency VOLATILITY emerging markets quantitative analysis
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Application of artificial intelligence to quantitative structure-retention relationship calculations in chromatography
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作者 Jingru Xie Si Chen +1 位作者 Liang Zhao Xin Dong 《Journal of Pharmaceutical Analysis》 2025年第1期4-18,共15页
Quantitative structure-retention relationship(QSRR)is an important tool in chromatography.QSRR examines the correlation between molecular structures and their retention behaviors during chromatographic separation.This... Quantitative structure-retention relationship(QSRR)is an important tool in chromatography.QSRR examines the correlation between molecular structures and their retention behaviors during chromatographic separation.This approach involves developing models for predicting the retention time(RT)of analytes,thereby accelerating method development and facilitating compound identification.In addition,QSRR can be used to study compound retention mechanisms and support drug screening efforts.This review provides a comprehensive analysis of QSRR workflows and applications,with a special focus on the role of artificial intelligence-an area not thoroughly explored in previous reviews.Moreover,we discuss current limitations in RT prediction and propose promising solutions.Overall,this review offers a fresh perspective on future QSRR research,encouraging the development of innovative strategies that enable the diverse applications of QSRR models in chromatographic analysis. 展开更多
关键词 quantitative structure-retention RELATIONSHIP CHROMATOGRAPHY ACCURACY Machine learning
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High-precision quantitative analysis of 3-nitro-1,2,4-triazol-5-one(NTO)concentration based on ATR-FTIR spectroscopy and machine learning
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作者 Zhe Zhang Zhuowei Sun +4 位作者 Haoming Zou Xijuan Lv Ziyang Guo Shuai Zhao Qinghai Shu 《Defence Technology(防务技术)》 2025年第10期131-141,共11页
3-Nitro-1,2,4-triazol-5-one(NTO)is a typical high-energy,low-sensitivity explosive,and accurate concentration monitoring is critical for crystallization process control.In this study,a high-precision quantitative anal... 3-Nitro-1,2,4-triazol-5-one(NTO)is a typical high-energy,low-sensitivity explosive,and accurate concentration monitoring is critical for crystallization process control.In this study,a high-precision quantitative analytical model for NTO concentration in ethanol solutions was developed by integrating real-time ATR-FTIR spectroscopy with chemometric and machine learning techniques.Dynamic spectral data were obtained by designing multi-concentration gradient heating-cooling cycle experiments,abnormal samples were eliminated using the isolation forest algorithm,and the effects of various preprocessing methods on model performance were systematically evaluated.The results show that partial least squares regression(PLSR)exhibits superior generalization ability compared to other models.Vibrational bands corresponding to C=O and–NO_(2)were identified as key predictors for concentration estimation.This work provides an efficient and reliable solution for real-time concentration monitoring during NTO crystallization and holds significant potential for process analytical applications in energetic material manufacturing. 展开更多
关键词 ATR-FTIR spectroscopy Machine learning quantitative analysis
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Uncovering the hardening mechanism of multi-component carbide ceramics based on the coupling effect of covalent bond enhancement and lattice distortion
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作者 Qingyi Kong Qinchen Liu +7 位作者 Lei Chen Sijia Huo Kunxuan Li Mingxuan Mao WeiWei Sun Yujin Wang Suk-Joong L.Kang Yu Zhou 《Journal of Materials Science & Technology》 2025年第31期102-112,共11页
The hardening mechanism of multi-component carbide ceramic has been investigated in detail through a combination of experiments,first-principles calculations,and ab initio molecular dynamics(AIMD).Eight dense carbide ... The hardening mechanism of multi-component carbide ceramic has been investigated in detail through a combination of experiments,first-principles calculations,and ab initio molecular dynamics(AIMD).Eight dense carbide ceramics were prepared by spark plasma sintering.Compulsorily,all the multi-component carbide samples have similar carbon content,grain size,and uniform compositional distribution by optimizing the sintering process and adjusting the initial raw materials.Hence the interference of other factors on the hardness of multi-component carbide ceramics is minimized.The effects of changes in the elemental species on the lattice distortion,bond strength,bonding properties,and electronic structure of multi-component carbide ceramics were thoroughly analyzed.These results show that the hardening of multi-component carbide ceramic can be attributed to the coupling of solid solution strengthening caused by lattice distortion and covalent bond strengthening.Besides,the“host lattice”of multi-component carbide ceramics is defined based on the concept of supporting lattice.The present work is of great significance for a deeper understanding of the hardening mechanism of multi-component carbide ceramics and the design of superhard multi-component carbides. 展开更多
关键词 multi-component ceramics Mechanical properties Hardening mechanism First principle calculation Ab initio molecular dynamics
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Quantitative Analysis of the Policy of Centralized Drug Procurement Based on PMC Index Model
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作者 Duan Xiaoxiang Wang Shuling 《Asian Journal of Social Pharmacy》 2025年第3期222-235,共14页
Objective To quantitatively analyze the policy of centralized drug procurement centralized drug procurement in order to provide reference for the subsequent policy formulation and improvement.Methods Text mining metho... Objective To quantitatively analyze the policy of centralized drug procurement centralized drug procurement in order to provide reference for the subsequent policy formulation and improvement.Methods Text mining method was used to process 15 centralized drugs procurement policies issued at the national level during 2015-2022,and a PMC index evaluation model of centralized drug procurement policies was established.Then,15 centralized drug procurement policies were quantitatively analyzed from the overall and comparative perspective through an evaluation model.Results and Conclusion The average PMC index of 15 centralized drug procurement policies was 6.95,which was acceptable on the whole.Among them,eight were excellent and seven were acceptable.As to the first-order variables,the centralized drugs procurement policy still lacks incentives and constraints.The comparative results show that there are differences in the content and structure of policies,but they are strongly related to each other.Chinese centralized drug procurement policy has been basically formed,which is closely related to medical insurance and medical policies.However,it is still necessary to pay attention to the structure of the policy to ensure the elaboration of the policy content. 展开更多
关键词 centralized drug procurement PMC index POLICY quantitative analysis
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Photocatalytic multi-component synthesis of ester-containing quinoxalin-2(1H)-ones using water as the hydrogen donor
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作者 Qiang Feng Jindong Hao +3 位作者 Ya Hu Rong Fu Wei Wei Dong Yi 《Chinese Chemical Letters》 2025年第6期484-488,共5页
A convenient photocatalytic multi-component reaction of alkenes,quinoxalin-2(1H)-ones,and diazo compounds has been developed in the presence of water.A number of ester-containing quinoxalin-2(1H)-ones could be efficie... A convenient photocatalytic multi-component reaction of alkenes,quinoxalin-2(1H)-ones,and diazo compounds has been developed in the presence of water.A number of ester-containing quinoxalin-2(1H)-ones could be efficiently obtained in moderate to good yields at room temperature.This metal-free visiblelight-driven tandem reaction was conducted through proton-coupled electron transfer(PCET)process using water as the hydrogen donor and 1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene(4CzIPN)as the photocatalyst. 展开更多
关键词 PHOTOCATALYTIC multi-component synthesis Diazo compounds Radical reaction Quinoxalin-2(1H)-ones
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