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Quantitative Structure-chromatographic Retention Relationship for Polychlorinated Dibenzothiophenes and Their Corresponding Sulfones

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Chinese Journal of Structural Chemistry 2019年第11期38卷 1835-1844页

作者： zhu jian-qing WANG Wei XU Hui-Ying XU Xiao-Lu ZOU jian-Wei Department of Basic Courses Zhejiang Shuren UniversityHangzhou 310015China Zhejiang Surveying Institute of Estuary and Coast Hangzhou 310008China College of Biology&Environment Engineering Zhejiang Shuren UniversityHangzhou 310015China Ningbo Institute of Technology Zhejiang UniversityNingbo 315104China Zhejiang Institute of Hydraulics and Estuary Hangzhou 310008China

Polychlorinated dibenzothiophenes（PCDTs）and their corresponding sulfone（PCDTO2）compounds are a group of important persistent organic *** the present study,geometrical optimization and subsequent calculations of electrostatic potentials（ESPs）on molecular surface have been performed for all 135 PCDTs and 135 PCDTO2 congeners at the HF/6-31G*level of theory.A number of statistically-based parameters have been *** relationship between gas-chromatographic retention index（RI）and the structural descriptors have been established by multiple linear *** result shows that two descriptors derived from positive electrostatic potential on molecular surface, ■ and π,together with the molecular volume(Vmc)and the energy of the lowest unoccupied molecular orbital(ELUMO)can be well used to express the quantitative structure-retention relationship（QSRR）of PCDTs and *** capability of the two models has been demonstrated by leave-one-out cross-validation with the cross-validated correlation coefficient(RCV)of 0.996 and 0.997,***,the predictive power of the models is further examined for the external test *** coefficients（R）between the observed and predicted RI values for the external test set are 0.997 and0.998,respectively,validating the robustness and good prediction of our *** QSRR model established may provide again a powerful method for predicting chromatographic properties of aromatic organosulfur compounds.

关键词： polychlorinated dibenzothiophene(PCDTs) polychlorodibenzothiophene sulfone(PCDTO2) molecular electrostatic potential(ESP) quantitative structure-retention relationship(QSRR)

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Theoretical Study of Pnicogen Bonding Interactions between ECl3（P, As） and Different Electron Donors

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Chinese Journal of Structural Chemistry 2019年第12期38卷 2027-2040页

作者： XU Hui-Ying WANG Wei zhu jian-qing ZOU jian-Wei XU Xiao-Lu LU Yin College of Biology&Environment Engineering Zhejiang Shuren UniversityHangzhou 310015China Zhejiang Surveying Institute of Estuary and Coast Hangzhou 310008China College of Basic Courses Zhejiang Shuren UniversityHangzhou 310015China Ningbo Institute of Technology Zhejiang UniversityNingbo 315104China Zhejiang Provincial Key Laboratory of Hydraulics Disaster Prevention and Mitigation Hangzhou 310020China

The pnicogen bond interaction between different electron donors(anion, π-electron, heteroatom) and ECl3(E = As, P) was calculated by the method of MP2/aug-cc-p VTZ. It has been indicated that the pnicogen bonds of complex formed by the anion and ECl3 are more stable than that by the neutral electron donor, in which the pnicogen bonds of complex formed by NH3 and ECl3 are the most stable, and that by H2S and ECl3 is the least stable. The nature of pnicogen bond interaction is the closed shell interaction by AIM analysis, and BCP electron density is positively correlated to the complex interaction energy. RDG and DDF graphical analyses are performed to visualize the nature of pnicogen bond interaction from different donors, the position and strength of the pnicogen bond interaction, as well as the rearrangement of electron density after the formation of pnicogen bond system.

关键词： pnicogen bonding hydrogen bonding AIM RDG analyses electronic density difference analyses

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QSPR Analysis of the Physicochemical Properties for Phthalic Acid Esters

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Chinese Journal of Structural Chemistry 2013年第12期32卷 1880-1884页

作者： XU Hui-Ying SHU Tian-Ge WANG Wei zhu jian-qing LU Yin XU Xiao-Lu WU Gang College of Biology & Environment Engineering Zhejiang Shuren University Zhenhai Environmental Monitoring Station Department of Basic Courses Zhejiang Shuren University Shaoxing University

Based on quantitative structure-property relationship （QSPR） of organic compounds, the molecular connectivity indices of 21 phthalic acid ester compounds were extracted. Relationship between the physicochemical properties （n-octanol/air partition coefficient, vapor pressure, water solubility） and the molecular connectivity indices of phthalic acid ester compounds have been established by multiple linear regression （MLR） method. The results showed that the zero-order valence connectivity index （0Xu） is the topology parameter which affects octanol/water partition coefficient and water solubility, and the topology parameter which affects vapor pressure is the first-order connectivity index （1X）. This indicated to a certain extent_that the molecular connectivity indices can be well used to express the quantitative relationship between the physicochemical properties and structure descriptions of phthalic acid ester compounds. The models constructed have good robustness and highly predictive capability.

关键词： phthalic acid esters molecular connectivity index,physicochemical property QSPR

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Effect of alumina occurrence form on metallurgical properties of hematite and magnetite pellets

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Journal of Iron and Steel Research International 2024年第4期31卷 797-809页

作者： jian Pan Chen-mei Tang Cong-cong Yang De-qing zhu Zheng-qi Guo Wei-qun Huang School of Minerals Processing and Bioengineering Central South UniversityChangsha 410083HunanChina Exploration and Development of Geology and Mineral Resources Co. Ltd.Nanchang 330030JiangxiChina

The effect of alumina occurrence form on the metallurgical properties of both hematite and magnetite pellets was investigated at the same Al_(2)O level of 2 wt.%,including reduction index(RI),low-temperature reduction disintegration index(RDI),reduction swelling index(RSI),and high-temperature softening-dripping *** mineralogy of fired pellets was also studied to reveal the influence of alumina occurrence form on the phase composition and *** the results,the alumina occurrence form presents tremendous impacts on the metallurgical perfor-mance of both magnetite and hematite *** of all alumina occurrence forms contributes to inferior reducibility of pellets,especially in the case of gibbsite for magnetite pellets with a RI of 58.4%and kaolinite for hematite pellets with a RI of 56.8%.However,addition of all alumina occurrence forms improves the RDI of magnetite pellets,while there is no significant difference among various alumina occurrence *** contrast,alumina occurrence forms have little influence on the RDI of hematite *** presence of free alumina,gibbsite,and kaolinite tends to improve the RSI of hematite and magnetite pellets,whereas hercynite gives the opposite trend with a RSI of 25.6%.For softening-dripping performance of magnetite pellets,all alumina occurrence forms contribute to narrower softening-melting ***,alumina,gibbsite,and kaolinite give narrower softening-dripping interval,at 229,217,and 88℃,respectively,whereas addition of hercynite results in the largest melting range at 276℃ due to its high melting *** hematite pellets,free alumina,gibbsite,and hercynite tend to enlarge melting range,whereas kaolinite contributes to lower dripping temperature of 1148℃ and narrow softening-dripping interval of 88℃ due to the formation of a greater amount of slag phase at high temperatures.

关键词： Oxidized pellet Magnetite Hematite Alumina occurrence form Metallurgical performance Blast furnace

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发病4.5～6 h急性脑梗死尿激酶溶栓疗效和安全性分析

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医学信息 2024年第7期37卷 98-101页

作者：童玲玲林燕妮朱健清庞家容蒋小英玉林市第一人民医院/广西医科大学第六附属医院神经内科

目的探讨发病4.5～6 h急性脑梗死(ACI)患者尿激酶(UK)溶栓疗效和安全性。方法回顾性分析2020年1月-2022年12月我院收治的128例ACI患者临床资料。根据出院时改良Rankin评分量表(mRS)结果分为预后良好组(m RS≤2分，n=78)和预后不良组(m... 详细信息

目的探讨发病4.5～6 h急性脑梗死(ACI)患者尿激酶(UK)溶栓疗效和安全性。方法回顾性分析2020年1月-2022年12月我院收治的128例ACI患者临床资料。根据出院时改良Rankin评分量表(mRS)结果分为预后良好组(m RS≤2分，n=78)和预后不良组(mRS>2分，n=50)。比较两组临床资料，多因素Logistic分析影响患者预后的危险因素。结果两组意识障碍、血糖控制不佳、症状性颅内动脉狭窄及发病至治疗时间(OTT)比较，差异有统计学意义(P<0.05);Logistic分析显示，意识障碍、血糖控制不佳及OTT均是导致ACI患者预后不良的因素。ACI患者的出入院mRS比较，差异有统计学意义(P<0.05)。结论 ACI发病4.5～6 h的患者进行UK溶栓能明显改善神经功能和减轻致残率，且出血风险低，无严重并发症，相对安全。

关键词：急性脑梗死尿激酶溶栓意识障碍血糖症状性颅内动脉狭窄发病-治疗时间

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Celastrus orbiculatus Extract Inhibits Immune Inflammatory Thrombotic State of B-Lymphoma

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Chinese Journal of Integrative Medicine 2024年第11期30卷 1018-1026页

作者： zhu Miao SHI qing-qing NI Jun WU Wei SUN Xing SUN Mei XU Kai-lin LIU Yan-qing GU jian GU Hao Department of Hematology Clinical Medical Col ege Yangzhou University Yangzhou Institute of Hematology Department of Hematology The Affiliated Hospital of Xuzhou Medical University Department of Oncology The Affiliated Hospital of Yangzhou University Yangzhou University Department of Neurology The Affiliated Brain Hospital of Nanjing Medical University

Objective:To investigate the inhibitory effect of Celastrus orbiculatus extracts（COE） on the proliferation of lymphoma cells and the immune regulation ability on inflammation and thrombophilia in ***:The 38B9 lymphoma cells were treated with COE（160μg/mL） and CTX（25 μmol/L）.The apoptosis rate and cell cycle of each group were detected by flow *** secretion of inflammatory factors,including interleukin（IL）-6,IL-10,and tumor necrosis factor α（TNF-α）,in cell supernatant was detected by enzyme-linked immunosorbent assay（ELISA）.In vivo,BALB/c mice were subcutaneously injected with 38B9 lymphoma cells to establish lymphoma ***(3 mg·kg-1·d-1) and CTX(40 mg-kg-1·d-1) were administered to the model mice,*** expression of plasma inflammatory factors（IL-6,IL-10 and TNF-α） and thrombus indexes,including D-dimer（D-D）,von Willebrand factor（vWF） and tissue factor（TF）,were detected by ELISA before tumor bearing（1 d）,after tumor formation（14 d） and after intervention（21 d）.PicoGreen dsDNA was used to detect the level of serum neutrophil extracellular traps（NETs）.Flow cytometry was used to detect the expression of platelet activation marker calcium-dependent lectin-like receptor 2（CLEC-2）.The tumor growth and survival of mice were ***:The 38B9 lymphoma cells were apoptotic after the intervention of COE and *** ratio of G2-M phase cells decreased in COE intervented cells compared with the control cells（P<0.05）,and S phase cells decreased in CTX intervented cells（P<0.05）.Also,the secretion level of IL-6 was significantly reduced after COE or CTX intervention（P<0.05）,and IL-10 was significantly increased（P<0.05）.Furthermore,the tumor mass was reduced,and the median survival time was longer in COE and CTX intervented tumor-bearing mice than in nonintervented *** significantly lower levels of TNF-α,IL-6,NETs,TF,DD and CLEC-2,as well as higher IL-10 were observed in COE and CTX treatment mice in comparision with the control mice（P

关键词： Celastrus orbiculatus extract immune regulation lymphoma murine lymphoma cells proliferation inhibition thrombotic state tumor inflammation

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Trace elements in magmatic and hydrothermal quartz:Implications on the genesis of the Xingluokeng Tungsten Deposit,South China

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Acta Geochimica 2024年第3期43卷 441-458页

作者： qing-qing Zhang You-Wei Chen jian-Feng Gao State Key Laboratory of Ore Deposit Geochemistry Institute of GeochemistryChinese Academy of SciencesGuiyang 550081China University of Chinese Academy of Sciences Beijing 100049China

The Xingluokeng deposit is the largest gran-ite-related tungsten deposit within the Wuyi metallogenic belt in South *** Xingluokeng intrusion primarily consists of porphyritic biotite granite,biotite granite,andfine-grained *** deposit is represented by veinlet-disseminated mineralization with K-feldspathization and biotitization,alongside quartz-vein mineralization with gre-isenization and *** study investigates in-situ analyses of quartz compositions from both the intrusion and hydrothermal veinlets and *** element correlations indicate that trivalent Al^(3+)and Fe^(3+)replace Si^(4+)within the quartz lattice,with monovalent cations(such as Li^(+),Na^(+),and K^(+))primarily serving as charge *** Ge/Al ratios(<0.013)of quartz from granites suggest a mag-matic *** low Al/Ti and Ge/Ti ratios,accompanied by high Ti contents in quartz,suggest that the porphyritic biotite granite and biotite granite are characterized by rela-tively low levels of differentiation and high crystallization *** contrast,thefine-grained granite exhibits a higher degree of fractionation,lower crystallization tem-peratures,and a closer association with tungsten *** contents in quartz from quartz veins indicate Qz-Ⅰformed at temperatures above 400°C,while Qz-Ⅱto Qz-Ⅴformed at temperatures below 350°*** in different generations of quartz,as indicated by Al content and(Al+Fe)/(Li+Na+K)ratio,suggest that Qz-Ⅰprecipi-tated from a less acidicfluid with a stable pH,whereas Qz-Ⅱto Qz-Ⅴoriginated from a more acidicfluid with notable pH ***,alkaline alteration and acidic alteration supplied the essential Ca and Fe for the precipita-tion of scheelite and wolframite,respectively,highlighting a critical mechanism in tungsten mineralization at the Xin-gluokeng deposit.

关键词： Quartz Xingluokeng Tungsten deposit Trace elements South China

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Effective utilization of dolomitic lead-zinc waste rock by replacing dolomite as flux in iron ore sintering process

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Journal of Iron and Steel Research International 2024年第8期31卷 1861-1872页

作者： Xin Wang Cong-cong Yang jian Pan De-qing zhu Zheng-qi Guo Guang-hui Xia Shi-juan Qu School of Minerals Processing and Bioengineering Central South UniversityChangsha 410083HunanChina Low-Carbon and Hydrogen Metallurgy Research Center Central South UniversityChangsha 410083HunanChina

With increasingly stringent environmental protection policies,cost-effective and value-added treatment of massive lead-zinc waste rock(LZWR)generated from the preconcentration process has attracted substantial attention.A type of dolomitic LZWR with 18 wt.%MgO,27 wt.%CaO,0.29 wt.%Zn and 1.43 wt.%S was used as a replacement flux in the iron ore sintering *** sinter pot tests were carried out based on an industrial ore *** results show that replacing 0%-60%of dolomite with LZWR does not adversely affect the sintering productivity,fuel consumption rate,and the quality of the sinter products,while the Zn and S elements contained in LZWR can be effectively removed with the residual Zn and S contents of the resultant sinter products being less than 0.02 and 0.055 wt.%,***,substituting LZWR for dolomite as a flux inevitably increases the SO_(2) concentration in the sintering flue gas due to its high sulfur *** the processing capacity of the sintering flue gas desulfurization system,the replacement ratio of dolomite can reach 40%,equal to LZWR consumption of 24.3 kg per ton of *** SO_(2) in sintering flue gas can be recovered to produce(NH_(4))_(2)SO_(4) or HSO_(4),while the volatilized Zn collected into the zinc-containing dust can be subsequently recycled by the rotary hearth furnace ***,it is technologically and economically feasible to use the LZWR as a replacement flux in the iron ore sintering process,providing a new way for the safe,large-scale and low-cost treatment of LZWR.

关键词： Lead Zinc waste rock Dolomite Sintering Flue gas Sinter product

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Escape probability for isotropic emitters near Kerr black hole with astrometric

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Communications in Theoretical Physics 2024年第5期76卷 128-133页

作者： Yu-Xuan Han qing-Hua zhu qing-Guo Huang CAS Key Laboratory of Theoretical Physics Institute of Theoretical PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesNo.19A Yuquan RoadBeijing 100049China Department of Physics Chongqing UniversityChongqing 401331China School of Fundamental Physics and Mathematical Sciences Hangzhou Institute for Advanced Study UCASHangzhou 310024China

The paper investigates the escape probability for isotropic emitters near a Kerr black *** propose a new approach to obtain the escape probability in a general manner,going beyond previous case-by-case *** approach is based on studies of the black hole shadow with astrometric observable and can be applied to emitters with an arbitrary 4-velocities and locations,even to the emitters outside of the equatorial *** also consider representative examples illustrating how escape probabilities vary with distance,velocity,and inclination ***,this new approach provides an effective method for studying escape probabilities near Kerr black holes.

关键词： Kerr black hole photon escape probability isotropic emitters

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New First-line Immunotherapy-based Therapies for Unresectable Hepatocellular Carcinoma: A Living Network Meta-analysis

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Journal of Clinical and Translational Hepatology 2024年第1期12卷 15-24页

作者： jian-jian Chen Zhi-Cheng Jin Biao Luo Yu-qing Wang Rui Li Hai-Dong zhu Gao-Jun Teng Center of Interventional Radiology&Vascular Surgery Department of RadiologyZhongda HospitalMedical SchoolSoutheast UniversityNanjingJiangsuChina

Background and Aims:Several first-line immune checkpoint inhibitor(ICI)-based combination therapies have been identified for unresectable hepatocellular carcinoma(uHCC).This network meta-analysis(NMA)aimed to provide the most updated evidence about the preferred first-line ICI-based regimens for ***:A comprehensive literature search was performed in various databases from database inception to May *** phase 3 trials evaluating first-line single-agent ICIs,molecular-target agents(MTAs),or their combinations in uHCC were *** main endpoints were overall survival(OS)and progression-free survival(PFS).Pooled effect estimates were calculated using a random effects model within the frequentist *** analyses based on etiology were also ***:Twelve trials at low risk of bias with 8,275 patients comparing 13 treatments were *** with atezolizumab plus bevacizumab was comparable to sintilimab plus IBI305[hazard ratio(HR):1.16;95%confidence interval(CI):0.80–1.68]and camrelizumab plus apatinib(HR:1.06;95%CI:0.75–1.51).The combination therapies,apart from atezolizumab plus cabozantinib in OS and durvalumab plus tremelimumab in PFS,had higher P-score than single-agent MTAs or *** survival benefits were associated with a high risk of adverse events leading to treatment *** proportion of patients with hepatitis B virus-related HCC receiving ICIs combinations might positively correlate with survival advantages(R2=0.8039,p=0.0155).Conclusion:This NMA demonstrated that atezolizumab plus bevacizumab remains the stand of care and confers comparable survival benefits to sintilimab plus IBI305 and camrelizumab plus apatinib in first-line therapy for *** optimal treatment algorithms should consider efficacy,safety,and etiology.

关键词： Hepatocellular carcinoma Systemic therapy Immunotherapy Molecular targeted therapy Tyrosine protein kinase inhibitors Overall survival

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