A new method of chemometricsAnt Colony Algorithm in Chemistry has been developed. In this paper, the evaluation function, the parameter choice and the basic principle have been discussed. The proposed method has been ...A new method of chemometricsAnt Colony Algorithm in Chemistry has been developed. In this paper, the evaluation function, the parameter choice and the basic principle have been discussed. The proposed method has been applied to the analysis for first\|derivative fluorescent mixed spectra of tryptophan, tyrosine and phenylalanine, and the relative errors are within ±5%. The new method has obvious superiority on the sides of the convergence speed and calculation precision as compared with Partial Last Squares(PLS) and Genetic Algorithms(GA).展开更多
This study aimed to identify and to analyze characteristics of top-cited articles published in the Web of Science chemical engineering subject category from 1899 to 2011.Articles that have been cited more than 100 tim...This study aimed to identify and to analyze characteristics of top-cited articles published in the Web of Science chemical engineering subject category from 1899 to 2011.Articles that have been cited more than 100 times were assessed regarding publication outputs,and distribution of outputs in journals.Five bibliometric indicators were used to evaluate source countries,institution and authors.A new indicator,Y-index,was created to assess quantity and quality of contribution to articles.Results showed that 3828 articles,published between 1931 and 2010,had been cited at least 100 times.Among them 54% published before 1991,and 49% top-cited articles originated from US.The top eight productive institutions were all located in US.The top journals were Journal of Catalysis,AIChE Journal,Chemical Engineering Science and Journal of Membrane Science.Y-index was successfully applied to evaluate publication character of authors,institutions,and countries/regions.展开更多
Objective This study examined the research status and development process of FU Qingzhu’s Obstetrics and Gynecology(Fu Qing Zhu Nv Ke,《傅青主女科》,FQZNK)in the past 40 years with bibliometrics and visual analysis.M...Objective This study examined the research status and development process of FU Qingzhu’s Obstetrics and Gynecology(Fu Qing Zhu Nv Ke,《傅青主女科》,FQZNK)in the past 40 years with bibliometrics and visual analysis.Methods Retrieved all related literature in the research field of FQZNK from the domestic and foreign databases:China National Knowledge Infrastructure(CNKI),China Science and Technology Journal Database(VIP),Wanfang Database,and Web of Science(WOS)core database,including Science Citation Index Expanded(SCIE),Social Sciences Citation Index(SSCI),and Arts&Humanities Citation Index(A&HCI).The search range was from January 1,1980 to March 10,2021.In addition,bibliometrics and CiteSpace 5.7.R2 software were used to analyze literature types,published journals,cited literature,the number of author publica-tions,co-author networks,co-institution networks,keyword co-occurrence networks,keyword clusters,and keyword bursts.Results A total of 678 valid records were included in the final dataset.Literature types,high publication journals,highly cited literature,high-yield institutions,high-yield research teams,and high-productivity scholars in this research field were found through bibliometrics.Liter-ature types can be divided into four categories,among which 451 are theoretical studies on academic thoughts of FQZNK,accounting for 66.5%of the included journals.The Journal of Shanxi Traditional Chinese Medicine had the largest volume of published articles(61),ac-counting for 9.0%of the total number of the included journals.The most cited literature was ZHOU Mingxin’s article“Using the quantitative method to discuss author’s authenticity and formula characteristics of FU Qingzhu’s Obstetrics and Gynecology”,which was cited 94 times.Hunan University of Chinese Medicine,the institution with the most publications,published 45 articles,and YOU Zhaoling,the most published author,published 33 articles.Moreover,it was found that most high-yield researchers came from high-yield institutions and that Hun-an University of Chinese Medicine had the most research on FQZNK.Keyword co-occur-rence analysis revealed that the keyword“FQZNK”had the highest frequency(597 times)and the highest centrality(1.00).Keyword cluster analysis used the Log-Likelihood Ratio(LLR)al-gorithm to form eleven important clusters:#0 treatment aiming at its root causes,#1 gynecopathy,#2 Siwu Decoction(四物汤),#3 FU Qingzhu,#4 post-partum,#5 infertility,#6 dysmenorrhea,#7 sterility,#8 coordinate the heart and kidney,#9 Danggui Buxue Decoction(当归补血汤),and#10 treatment.It was found that the prescriptions of FQZNK were studied mainly before 2000,the theoretical studies were mainly conducted before 2010,and its clinic-al application was mainly explored from 2010 until now.Diseases such as dysmenorrhea,morbid vaginal discharge,infertility,metrorrhagia,and polycystic ovarian syndrome(PCOS)have recently become popular topics in this field.Conclusion The current study provides more scientific,accurate,and comprehensive sci-entific support for further research and development of traditional Chinese medicine(TCM)in FQZNK.With this foundation,people can use burst detection to ascertain the current hot-spots in research,get their development trends,and forecast future research directions.In ad-dition,infertility,morbid vaginal discharge,flooding,and PCOS treatments based on TCM syndrome differentiation are currently popular research topics for FQZNK.展开更多
Objective Through bibliometrics and visual analysis of the related studies on traditional Chinese medicine(TCM)treatment of immune thrombocytopenia(ITP),this study aims to sort out the overall research progress,hotspo...Objective Through bibliometrics and visual analysis of the related studies on traditional Chinese medicine(TCM)treatment of immune thrombocytopenia(ITP),this study aims to sort out the overall research progress,hotspots,and trends in this field,and provide reference for further research in ITP.Methods The articles on ITP treated by TCM were retrieved from China National Knowledge Infrastructure(CNKI),Wanfang Database,China Science and Technology Journal Database(VIP),Web of Science Core Collection(WOSCC),and PubMed.The retrieval time was from the establishment of the databases to July 31,2022.VOSviewer,CiteSpace,Carrot2,and Note-Express were used for data analysis of the articles in terms of their quantities,types,and journals,and for visualization of research hotspots,authors,institutions,and keywords.Results 1493 Chinese articles and 40 English articles were included.The articles in Chinese mainly focus on clinical trial research and clinical experience summary,while the English articles mainly focus on clinical trial research and animal research.The Chinese articles were published in 317 Chinese journals,while English articles were published in 29 English journals.Research hotspots include the clinical syndrome differentiation of ITP,the therapeutic effect of TCM compounds on ITP,and the mechanism of ITP treatment.Keyword analysis shows that there are many research achievements in integrated traditional Chinese and western medicine treatment,clinical research,famous doctors’experience,TCM treatment,cellular immunity,and humoral immunity.The authors with the most articles in Chinese and English are Professor CHEN Xinyi and Professor MA Rou,respectively,and the research institutions with the most articles are Dongzhimen Hospital of Beijing University of Chinese Medicine and Xiyuan Hospital of China Academy of Chinese Medical Sciences.Chinese herbs often used to treat ITP clinically include Xianhecao(Agrimoniae Herba),Nvzhenzi(Ligustri Lucidi Fructus),Mohanlian(Ecliptae Herba),Zhongjiefeng(Sarcandrae Herba),etc.,and the prescription usually used to treat ITP include Guipi Decoction(归脾汤),Xijiao Dihuang Decoction(犀角地黄汤),Bazhen Decoction(八珍汤),Erzhi Pill(二至丸),and Xiaochaihu De-coction(小柴胡汤).The main development trends toward retrospective study,TCM treatment mechanism,and data mining.展开更多
Li2Fe0.5Mn0.5SiO4 material was synthesized by a citric acid-assisted sol-gel method. The influence of the stoichiometric ratio value of n(citric acid) to n(Fe2+-Mn2+) on the electrochemical properties of Li2Fe0.5Mn0.5...Li2Fe0.5Mn0.5SiO4 material was synthesized by a citric acid-assisted sol-gel method. The influence of the stoichiometric ratio value of n(citric acid) to n(Fe2+-Mn2+) on the electrochemical properties of Li2Fe0.5Mn0.5SiO4 was studied. The final sample was identified as Li2Fe0.5Mn0.5SiO4 with a Pmn21 monoclinic structure by X-ray diffraction analysis. The crystal phases components and crystal phase structure of the Li2Fe0.5Mn0.4SiO4 material were improved as the increase of the stoichiometric ratio value of n(citric acid) to n(Fe2+-Mn2+). Field-emission scanning electron microscopy verified that the Li2Fe0.5Mn0.5SiO4 particles are agglomerates of Li2Fe0.5Mn0.5SiO4 primary particles with a geometric mean diameter of 220 nm. The Li2Fe0.5Mn0.5SiO4 sample was used as an electrode material for rechargeable lithium ion batteries, and the electrochemical measurements were carried out at room temperature. The Li2Fe0.5Mn0.5SiO4 electrode delivered a first discharge capacity of 230.1 mAh/g at the current density of 10 mA/g in first cycle and about 162 mAh/g after 20 cycles at the current density of 20 mA/g.展开更多
A molecular-level kinetics model has been developed for the pyrolysis of heavy residual oil. Resid structure was modeled in terms of three attribute groups: cores, inter-core linkages, and side chains. The concentrati...A molecular-level kinetics model has been developed for the pyrolysis of heavy residual oil. Resid structure was modeled in terms of three attribute groups: cores, inter-core linkages, and side chains. The concentrations of attributes were constrained by probability density functions (PDFs) that were optimized by minimizing the difference between the properties of the computational representation-which were obtained by juxtaposing the attributes-to measured properties, which were obtained by analytical chemistry measurements. Computational tools were used to build a reaction network that was constructed based upon model compounds and their associated kinetics. For cases with an intractable number of species, equations were written in terms of the three attribute groups and the molecular composition was retained implicitly through the juxtaposition. These modeling methods were applied to the Shengli and Daqing resids. The composition of the simulated molecular feedstock fit well with analytical chemistry measurements. After simulated pyrolysis, both resids showed representative increases in the weight fractions of lighter hydrocarbons. Relevant end-use properties were predicted for the product mixtures.展开更多
Canonical Watson-Crick base pairs and four representative mismatched base pairs have been studied by quantum chemical computations. Detailed anharmonic vibrational analysis was carried out to reveal some vibrational s...Canonical Watson-Crick base pairs and four representative mismatched base pairs have been studied by quantum chemical computations. Detailed anharmonic vibrational analysis was carried out to reveal some vibrational signatures characteristic of structural aspects of the base monomers and dimers, which were well manifested in simulated 1D IR and 2D IR spectra. The degree of delocalization of the selected normal modes, represented by the potential energy distribution, was found to vary sig-nificantly from isolated bases to H-bonded dimers, and was accompanied by changes in anharmonicities of these modes. Examples are given for the generally accepted carbonyl stretching mode of base pairs appearing in the 6-m wavelength region of IR spectra.展开更多
文摘A new method of chemometricsAnt Colony Algorithm in Chemistry has been developed. In this paper, the evaluation function, the parameter choice and the basic principle have been discussed. The proposed method has been applied to the analysis for first\|derivative fluorescent mixed spectra of tryptophan, tyrosine and phenylalanine, and the relative errors are within ±5%. The new method has obvious superiority on the sides of the convergence speed and calculation precision as compared with Partial Last Squares(PLS) and Genetic Algorithms(GA).
文摘This study aimed to identify and to analyze characteristics of top-cited articles published in the Web of Science chemical engineering subject category from 1899 to 2011.Articles that have been cited more than 100 times were assessed regarding publication outputs,and distribution of outputs in journals.Five bibliometric indicators were used to evaluate source countries,institution and authors.A new indicator,Y-index,was created to assess quantity and quality of contribution to articles.Results showed that 3828 articles,published between 1931 and 2010,had been cited at least 100 times.Among them 54% published before 1991,and 49% top-cited articles originated from US.The top eight productive institutions were all located in US.The top journals were Journal of Catalysis,AIChE Journal,Chemical Engineering Science and Journal of Membrane Science.Y-index was successfully applied to evaluate publication character of authors,institutions,and countries/regions.
基金National Key R&D Program of China-Science and Technology Innovation 2030-"New Generation of Artificial Intelligence"Major Project(2018AAA0102100)Postgraduate Research Innovation Project of Hunan Province(CX2018B465)2011 Digital Chinese Medicine Innovation Research Platform of Hunan Digital Chinese Medicine Collaborative Innovation Center。
文摘Objective This study examined the research status and development process of FU Qingzhu’s Obstetrics and Gynecology(Fu Qing Zhu Nv Ke,《傅青主女科》,FQZNK)in the past 40 years with bibliometrics and visual analysis.Methods Retrieved all related literature in the research field of FQZNK from the domestic and foreign databases:China National Knowledge Infrastructure(CNKI),China Science and Technology Journal Database(VIP),Wanfang Database,and Web of Science(WOS)core database,including Science Citation Index Expanded(SCIE),Social Sciences Citation Index(SSCI),and Arts&Humanities Citation Index(A&HCI).The search range was from January 1,1980 to March 10,2021.In addition,bibliometrics and CiteSpace 5.7.R2 software were used to analyze literature types,published journals,cited literature,the number of author publica-tions,co-author networks,co-institution networks,keyword co-occurrence networks,keyword clusters,and keyword bursts.Results A total of 678 valid records were included in the final dataset.Literature types,high publication journals,highly cited literature,high-yield institutions,high-yield research teams,and high-productivity scholars in this research field were found through bibliometrics.Liter-ature types can be divided into four categories,among which 451 are theoretical studies on academic thoughts of FQZNK,accounting for 66.5%of the included journals.The Journal of Shanxi Traditional Chinese Medicine had the largest volume of published articles(61),ac-counting for 9.0%of the total number of the included journals.The most cited literature was ZHOU Mingxin’s article“Using the quantitative method to discuss author’s authenticity and formula characteristics of FU Qingzhu’s Obstetrics and Gynecology”,which was cited 94 times.Hunan University of Chinese Medicine,the institution with the most publications,published 45 articles,and YOU Zhaoling,the most published author,published 33 articles.Moreover,it was found that most high-yield researchers came from high-yield institutions and that Hun-an University of Chinese Medicine had the most research on FQZNK.Keyword co-occur-rence analysis revealed that the keyword“FQZNK”had the highest frequency(597 times)and the highest centrality(1.00).Keyword cluster analysis used the Log-Likelihood Ratio(LLR)al-gorithm to form eleven important clusters:#0 treatment aiming at its root causes,#1 gynecopathy,#2 Siwu Decoction(四物汤),#3 FU Qingzhu,#4 post-partum,#5 infertility,#6 dysmenorrhea,#7 sterility,#8 coordinate the heart and kidney,#9 Danggui Buxue Decoction(当归补血汤),and#10 treatment.It was found that the prescriptions of FQZNK were studied mainly before 2000,the theoretical studies were mainly conducted before 2010,and its clinic-al application was mainly explored from 2010 until now.Diseases such as dysmenorrhea,morbid vaginal discharge,infertility,metrorrhagia,and polycystic ovarian syndrome(PCOS)have recently become popular topics in this field.Conclusion The current study provides more scientific,accurate,and comprehensive sci-entific support for further research and development of traditional Chinese medicine(TCM)in FQZNK.With this foundation,people can use burst detection to ascertain the current hot-spots in research,get their development trends,and forecast future research directions.In ad-dition,infertility,morbid vaginal discharge,flooding,and PCOS treatments based on TCM syndrome differentiation are currently popular research topics for FQZNK.
基金Jiangxi Traditional Chinese Medicine Administration Clinical Research Base Construction Project(Jiangxi TCM Science and Education Letter[2021]No.3)Jiangxi Traditional Chinese Medicine Young and Middle-aged Backbone Talents(First Batch)Training Program Project(Jiangxi TCM Science and Education Letter[2020]No.2)Jiangxi Traditional Chinese Medicine Administration Science and Technology Program Project(2021B050).
文摘Objective Through bibliometrics and visual analysis of the related studies on traditional Chinese medicine(TCM)treatment of immune thrombocytopenia(ITP),this study aims to sort out the overall research progress,hotspots,and trends in this field,and provide reference for further research in ITP.Methods The articles on ITP treated by TCM were retrieved from China National Knowledge Infrastructure(CNKI),Wanfang Database,China Science and Technology Journal Database(VIP),Web of Science Core Collection(WOSCC),and PubMed.The retrieval time was from the establishment of the databases to July 31,2022.VOSviewer,CiteSpace,Carrot2,and Note-Express were used for data analysis of the articles in terms of their quantities,types,and journals,and for visualization of research hotspots,authors,institutions,and keywords.Results 1493 Chinese articles and 40 English articles were included.The articles in Chinese mainly focus on clinical trial research and clinical experience summary,while the English articles mainly focus on clinical trial research and animal research.The Chinese articles were published in 317 Chinese journals,while English articles were published in 29 English journals.Research hotspots include the clinical syndrome differentiation of ITP,the therapeutic effect of TCM compounds on ITP,and the mechanism of ITP treatment.Keyword analysis shows that there are many research achievements in integrated traditional Chinese and western medicine treatment,clinical research,famous doctors’experience,TCM treatment,cellular immunity,and humoral immunity.The authors with the most articles in Chinese and English are Professor CHEN Xinyi and Professor MA Rou,respectively,and the research institutions with the most articles are Dongzhimen Hospital of Beijing University of Chinese Medicine and Xiyuan Hospital of China Academy of Chinese Medical Sciences.Chinese herbs often used to treat ITP clinically include Xianhecao(Agrimoniae Herba),Nvzhenzi(Ligustri Lucidi Fructus),Mohanlian(Ecliptae Herba),Zhongjiefeng(Sarcandrae Herba),etc.,and the prescription usually used to treat ITP include Guipi Decoction(归脾汤),Xijiao Dihuang Decoction(犀角地黄汤),Bazhen Decoction(八珍汤),Erzhi Pill(二至丸),and Xiaochaihu De-coction(小柴胡汤).The main development trends toward retrospective study,TCM treatment mechanism,and data mining.
基金Projects(13A047,10B054)supported by the Scientific Research Fund of Hunan Provincial Education Department,ChinaProjects(2011GK2002,2011FJ3160)supported by the Planned Science and Technology Project of Hunan Province,China
文摘Li2Fe0.5Mn0.5SiO4 material was synthesized by a citric acid-assisted sol-gel method. The influence of the stoichiometric ratio value of n(citric acid) to n(Fe2+-Mn2+) on the electrochemical properties of Li2Fe0.5Mn0.5SiO4 was studied. The final sample was identified as Li2Fe0.5Mn0.5SiO4 with a Pmn21 monoclinic structure by X-ray diffraction analysis. The crystal phases components and crystal phase structure of the Li2Fe0.5Mn0.4SiO4 material were improved as the increase of the stoichiometric ratio value of n(citric acid) to n(Fe2+-Mn2+). Field-emission scanning electron microscopy verified that the Li2Fe0.5Mn0.5SiO4 particles are agglomerates of Li2Fe0.5Mn0.5SiO4 primary particles with a geometric mean diameter of 220 nm. The Li2Fe0.5Mn0.5SiO4 sample was used as an electrode material for rechargeable lithium ion batteries, and the electrochemical measurements were carried out at room temperature. The Li2Fe0.5Mn0.5SiO4 electrode delivered a first discharge capacity of 230.1 mAh/g at the current density of 10 mA/g in first cycle and about 162 mAh/g after 20 cycles at the current density of 20 mA/g.
文摘A molecular-level kinetics model has been developed for the pyrolysis of heavy residual oil. Resid structure was modeled in terms of three attribute groups: cores, inter-core linkages, and side chains. The concentrations of attributes were constrained by probability density functions (PDFs) that were optimized by minimizing the difference between the properties of the computational representation-which were obtained by juxtaposing the attributes-to measured properties, which were obtained by analytical chemistry measurements. Computational tools were used to build a reaction network that was constructed based upon model compounds and their associated kinetics. For cases with an intractable number of species, equations were written in terms of the three attribute groups and the molecular composition was retained implicitly through the juxtaposition. These modeling methods were applied to the Shengli and Daqing resids. The composition of the simulated molecular feedstock fit well with analytical chemistry measurements. After simulated pyrolysis, both resids showed representative increases in the weight fractions of lighter hydrocarbons. Relevant end-use properties were predicted for the product mixtures.
基金supported by the National Natural Science Foundation of China (20727001 and 30870591)the National Basic Research Program of China (973, 2007CB815205)the Chinese Academy of Sciences through the Hundred Talent Fund
文摘Canonical Watson-Crick base pairs and four representative mismatched base pairs have been studied by quantum chemical computations. Detailed anharmonic vibrational analysis was carried out to reveal some vibrational signatures characteristic of structural aspects of the base monomers and dimers, which were well manifested in simulated 1D IR and 2D IR spectra. The degree of delocalization of the selected normal modes, represented by the potential energy distribution, was found to vary sig-nificantly from isolated bases to H-bonded dimers, and was accompanied by changes in anharmonicities of these modes. Examples are given for the generally accepted carbonyl stretching mode of base pairs appearing in the 6-m wavelength region of IR spectra.
