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Semantic knowledge graph as a companion for catalyst recommendation

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National Science Open 2024年第2期3卷 46-55页

作者： Zhiying Zhang shengming ma Shisheng Zheng Zhiwei Nie Bingxu Wang Kai Lei Shunning Li Feng Pan School of Advanced materials Peking University Shenzhen Graduate SchoolShenzhen 518055China Shenzhen Key Lab for Information Centric Networking and Blockchain Technology(ICNLAB) Peking University Shenzhen Graduate SchoolShenzhen 518055China

Our ability to perceive the correlation of different substances in the world is one of the key aspects of human *** passing of this faculty to artificial intelligence(AI)represents arguably one of the long-standing challenges in the application of AI to scientific *** meet this challenge in the burgeoning field of AI for chemistry,we may adopt the paradigm of knowledge ***,focusing on catalytic chemical reactions,we have developed a semantic knowledge graph framework based on both structured and unstructured data,the latter of which are extracted from the text of 220,000articles on catalysts for organic *** framework captures the latent knowledge of reactant-catalyst-product relationships and can therefore provide accurate recommendation on potential catalysts for targeted reaction,which especially facilitates the research involving large *** study presents a viable pathway towards the implementation of literature-based data management in a catalyst recommendation platform.

关键词： knowledge graph text mining catalysts organic molecules natural language processing

琼中地区中三叠世黑云母二长花岗岩成壤过程的量化指标表征

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地质论评 2024年第S1期70卷 31-32页

作者：赵红坤马生明中国地质科学院地球物理地球化学勘查研究所河北廊坊065000 中国地质大学(北京) 北京100083

土壤是地球关键带的重要组成部分,是岩石风化的结果,是连接岩石圈、生物圈、大气圈和水圈的纽带,其形成、发育和功能将深刻影响地球生态系统的可持续性(朱永官等,2015)。由岩石到土壤的风化过程中,土壤过程是控制地球关键带中物质、能... 详细信息

土壤是地球关键带的重要组成部分,是岩石风化的结果,是连接岩石圈、生物圈、大气圈和水圈的纽带,其形成、发育和功能将深刻影响地球生态系统的可持续性(朱永官等,2015)。由岩石到土壤的风化过程中,土壤过程是控制地球关键带中物质、能量、信息流动与转化的重要节点。受成壤母质、气候等因素的影响,元素的活动性表现出不同的特点规律。不同学科通过不同量化指标表征成壤过程中元素的规律。

关键词：琼中中三叠世黑云母二长花岗岩成壤过程化学风化指数(CIA) 土壤风化淋溶系数(ba) 碳氮磷生态化学计量比

Focusing on Diversity, Originality, and Novelty

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Chinese Journal of Chemistry 2023年第1期41卷 5-6页

作者： shengming ma 不详

How time flies!In the blink of an eye,2022 is elapsing,and a new year is coming soon!Chinese Journal of Chemistry(CJC)had been published monthly from 2001 to *** at further shortening the time from acceptance to publi... 详细信息

关键词： Focus acceptance shortening

To Be or Not To Be-A Critical Year for Chinese Journal of Chemistry

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Chinese Journal of Chemistry 2022年第1期40卷 5-6页

作者： shengming ma Chinese Journal of Chemistry

The impact factor of Chinese Journal of Chemistry(CJC)for 2020 has reached 6.0 with a total citation of 5434,a decent improvement as compared to those for the previous years(Figure 1).It ranks No.48 among 178 journals of multidisciplinary chemistry in the *** have been receiving more submissions in recent years,and 845 submissions have been received as of November 18,2021(Figure 2).The quality of the submissions has also been improvi ng steadily,resulti ng in a rapid in crease in publicati on:397 manu scripts were published in 2021,an in crease of*73%compared with that for 2020(Figure 2).

关键词： submission Figure steadily

Fe(III)-Catalyzed Aerobic Oxidation of 1,4-Diols

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Chinese Journal of Chemistry 2023年第16期41卷 1963-1966页

作者： Junlin Li Jinxian Liu Chunling Fu shengming ma Laboratory of Molecular Recognition and Synthesis Department of ChemistryZhejiang UniversityHangzhouZhejiang 310027China

Comprehensive Summary Aerobic oxidation has been catching more and more attention because of its atom economy and environmental *** of diols is a challenge due to various oxidative ***,highly selective aerobic oxidation affording specific products is of current *** this work,a combination of Fe(NO_(3))_(3)·9H_(2)O/TEMPO/KCl catalysis has been identified as an efficient recipe for the aerobic oxidation of 1,4-diols affordingγ-butyrolactones under mild *** reaction exhibits decent chemo-and regioselectivity of symmetrical and unsymmetrical 1,*** optically activeγ-lactones may also be prepared from optically active 1,4-diols without erosion of the ee via this ***,this approach was successfully applied to synthesize NBP,a commercial drug.

关键词： Aerobic oxidation 1,4-Diol γ-Lactone Catalysis lron TEMPO KCI Chemoselectivity Chirality Selective oxidation

海南琼中岩-土体系重金属迁移特征及表土环境质量评价

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岩矿测试 2024年第1期43卷 137-151页

作者：赵红坤唐世新付燕刚兰瑞烜赵克强李晓东马生明中国地质科学院地球物理地球化学勘查研究所河北廊坊065000 中国地质大学(北京) 北京100083 廊坊市绿源生态环境技术有限公司河北廊坊065000

地球关键带和土壤重金属污染是当今研究的前沿与热点,岩-土体系是地球关键带的重要组成部分。目前海南岛针对不同成壤母质岩-土体系的详细研究较少,并且重金属亟需基于新标准进行评价。为了查清岩-土体系中重金属元素迁移特征及污染状况... 详细信息

地球关键带和土壤重金属污染是当今研究的前沿与热点,岩-土体系是地球关键带的重要组成部分。目前海南岛针对不同成壤母质岩-土体系的详细研究较少,并且重金属亟需基于新标准进行评价。为了查清岩-土体系中重金属元素迁移特征及污染状况,本文以海南岛琼中3个土壤垂向剖面及7115件表层土壤样品为研究对象,采用电感耦合等离子体质谱/发射光谱法(ICP-MS/OES)和原子荧光光谱法(AFS)等分析方法,测定岩石和土壤中Cu、Pb、Zn、Cr、Ni、Cd、As和Hg共8种重金属元素含量,利用土壤环境质量农用地土壤污染风险管控标准、内梅罗指数法和潜在生态危害指数法定量评价了表层土壤样品重金属污染状况及生态风险。结果表明,①海南岛琼中二长花岗岩岩-土体系中,不同重金属元素表现出明显的分异特征,Cu、Pb、Zn、Cr、Ni、Cd元素以亏损为主,As元素以富集为主,Hg元素则表现出不同的富集或亏损特征,As、Hg元素尤其富集在表层。②琼中绝大多数表层土壤中重金属元素含量低于土壤环境质量农用地土壤污染风险筛选值,土壤污染风险低。③以琼中和海南岛背景值为评价标准时,应关注Cr、Ni和As污染以及Hg、As和Cd的生态危害。以土壤环境质量为评价标准时,研究区表层土壤的环境质量总体清洁,生态风险较弱。

关键词：岩-土体系重金属元素电感耦合等离子体质谱/发射光谱法(ICP-MS/OES) 原子荧光光谱法(AFS) 质量迁移环境质量生态风险评价海南岛琼中

Delineation of Integrated Anomaly with Generative Adversarial Networks and Deep Neural Networks in the Zhaojikou Pb-Zn Ore District,Southeast China

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Acta Geologica Sinica(English Edition) 2023年第4期97卷 1252-1267页

作者： DUAN Jilin LIU Yanpeng ZHU Lixin ma shengming GONG Qiuli Alla DOLGOPOLOVA Simone A.LUDWIG School of Earth Sciences East China University of TechnologyNanchang 330013China State Key Laboratory of Nuclear Resources and Environment East China University of TechnologyNanchang 330013China Development Research Centre China Geological SurveyBeijing 100037China Institute of Geophysical and Geochemical Exploration Chinese Academy of Geological SciencesLangfang 065000China Department of Earth Sciences Natural History MuseumLondon SW75BDUnited Kingdom Department of Computer Science North Dakota State UniversityFargo ND 58105USA

Geochemical maps are of great value in mineral *** geochemical anomaly maps provide comprehensive information about mapping assemblages of element concentrations to possible types of mineralization/ore,but vary depending on expert's knowledge and *** paper aims to test the capability of deep neural networks to delineate integrated anomaly based on a case study of the Zhaojikou Pb-Zn deposit,Southeast *** hundred fifty two samples were collected,and each sample consisted of 26 variables covering elemental composition,geological,and tectonic *** first,generative adversarial networks were adopted for data ***,DNN was trained on sets of synthetic and real data to identify an integrated ***,the results of DNN analyses were visualized in probability maps and compared with traditional anomaly maps to check its *** showed that the average accuracy of the validation set was 94.76%.The probability maps showed that newly-identified integrated anomalous areas had a probability of above 75%in the northeast *** also showed that DNN models that used big data not only successfully recognized the anomalous areas identified on traditional geochemical element maps,but also discovered new anomalous areas,not picked up by the elemental anomaly maps previously.

关键词： deep learning deep neural networks generative adversarial networks geochemical map Pb-Zn deposit

基于网络药理学探讨艾草抗鸡马立克病毒的活性成分与作用机制

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河南农业科学 2024年第3期53卷 133-140页

作者：马圣明张福良翁少亭邢月腾王尧张坤朋安阳工学院河南省兽用生物制品研发与应用国际联合实验室河南安阳455000

运用网络药理学方法探讨艾草抗鸡马立克病毒(marek’s disease virus,MDV)的活性成分、作用靶点及可能的作用机制。利用TCMSP数据库检索艾草化学成分和作用靶点,查阅文献收集MDV相关宿主基因靶点,建立靶点数据库;利用STRING数据库结合Cy... 详细信息

运用网络药理学方法探讨艾草抗鸡马立克病毒(marek’s disease virus,MDV)的活性成分、作用靶点及可能的作用机制。利用TCMSP数据库检索艾草化学成分和作用靶点,查阅文献收集MDV相关宿主基因靶点,建立靶点数据库;利用STRING数据库结合Cytoscape 3.8.0软件构建靶点蛋白相互作用网络及活性成分-关键靶点网络,筛选核心靶点和主要活性成分;利用DAVID数据库对关键靶点进行GO功能分析和KEGG通路富集分析;最后利用分子对接技术验证主要活性成分与关键靶点的结合能力。结果显示,从艾草中筛选出8种活性成分,共有108个基因靶点与MDV宿主基因存在相互作用,艾草抗MDV作用的主要靶点有JUN、CCND1、CDK1、IL-6等;GO功能分析涉及细胞活性、炎症反应等过程,KEGG富集分析涉及C型凝集素受体信号通路、maPK信号通路、细胞衰老、p53信号通路、细胞凋亡、Toll样受体信号通路等;异泽兰黄素与靶点蛋白CCND1的对接能力最强。结果表明,艾草主要活性成分异泽兰黄素可能是通过作用于CCND1,干预细胞周期影响细胞活性,进而发挥抗MDV效应。

关键词：艾草网络药理学马立克病毒活性成分靶点

Evolution features of in-situ permeability of low-maturity shale with the increasing temperature,Cretaceous Nenjiang Formation,northern Songliao Basin,NE China

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Petroleum Exploration and Development 2022年第3期49卷 516-529页

作者： HE Wenyuan MENG Qi'an LIN Tiefeng WANG Rui LIU Xin ma shengming LI Xin YANG Fan SUN Guoxin Daqing Oilfield Co.Ltd. PetroChinaDaqing 163712China Exploration and Development Research Institute of Daqing Oilfield Co.Ltd. Daqing 163712China Heilongjiang Provincial Key Laboratory of Shale Oil&Tight Oil Accumulation Daqing 163712China

Temperature-triaxial pressure permeability testing at the axial pressure of 8 MPa and confining pressure of 10 MPa,closed shale system pyrolysis experiment by electrical heating and scanning electron microscopy analysis are used to study the evolution mechanism of in-situ permeability in the direction parallel to bedding of low-maturity shale from Member 2(K_(2)n_(2))of Cretaceous Nenjiang Formation in northern Songliao Basin with mainly Type I kerogen under the effect of *** the increasing temperature,the in-situ permeability presents a peak-valley-peak *** lowest value of in-situ permeability occurs at 375℃.Under the same temperature,the in-situ permeability decreases with the increase of pore *** in-situ permeability evolution of low-maturity shale can be divided into 5 stages:(1)From 25℃to 300℃,thermal cracking and dehydration of clay minerals improve the ***,the value of permeability is less than 0.01×10^(-3)μm^(2).(2)From 300℃to 350℃,organic matter pyrolysis and hydrocarbon expulsion result in mineral intergranular pores and micron pore-fractures,these pores and fractures form an interconnected pore network at limited scale,improving the *** the liquid hydrocarbon,with high content of viscous asphaltene,is more difficult to move under stress and more likely to retain in pores,causing slow rise of the permeability.(3)From 350℃to 375℃,pores are formed by organic matter pyrolysis,but the adsorption swelling of liquid hydrocarbon and additional expansion thermal stress constrained by surrounding stress compress the pore-fracture space,making liquid hydrocarbon difficult to expel and permeability reduce rapidly.(4)From 375℃to 450℃,the interconnected pore network between different mineral particles after organic matter conversion,enlarged pores and transformation of clay minerals promote the permeability to increase constantly even under stress constraints.(5)From 450℃to 500℃,the stable pore system and cro

关键词： Songliao Basin Cretaceous Nenjiang Formation low-maturity shale in-situ conversion pore-fracture structure in-situ permeability shale oil