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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 intelligence.The passing of this faculty to artificial intelligence(AI)represents arguably one of the long-standing challenges in the application of AI to scientific problems.To meet this challenge in the burgeoning field of AI for chemistry,we may adopt the paradigm of knowledge graph.Herein,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 molecules.The 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 molecules.This 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

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 friendliness.Oxidation of diols is a challenge due to various oxidative products.Thus,highly selective aerobic oxidation affording specific products is of current interest.In 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 conditions.The reaction exhibits decent chemo-and regioselectivity of symmetrical and unsymmetrical 1,4-diols.The optically activeγ-lactones may also be prepared from optically active 1,4-diols without erosion of the ee via this method.Furthermore,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

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 2021.Aiming at further shortening the time from acceptance ... 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 world.We 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

Highly Selective Nucleophilic 4-Aryl-2,3-allenylation of malonates

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Chinese Journal of Chemistry 2020年第11期38卷 1233-1238页

作者： Shihua Song shengming ma Laborotory of Molecular Recognition and Synthesis Department of ChemistryZhejiang UniversityHangzhouZhejiang 310027China

of main observation and conclusion Allenes are a class of very important compounds and the development of straightforward,efficient,and highly enantioselective synthetic strategies for allenes have attracted extensive interests.Along this line,it is well known that aryl-substituted allenes may be readily racemized,thus,difficult to prepare in high ee.Herein,an efficient palladium-catalyzed nucleophilic allenylation of malonates w ith racemic 4-aryl-2,3-butadienyl carbonates has been developed.The selectivity issue of mono-vs.bis-allenylation with 2-non-substituted malonates has been addressed.By utilizing(R)-(-)-DTBM-SEGPHOS(5,5'-bisldi(3,5,-di-t-butyl-A-methoxyphenyOphosphino)-4,4'-bi-l,3-benzodioxole)as a chiral ligand,various aryl-substituted allenes and bisallenes have been prepared with good to excellent yields with high chemoselectivity and enantioselectivity under mild reaction conditions.Au-catalyzed cycloisomerization and APK(allenic Pauson-Khand)reactions affording optically active mono-and bicyclic products have been demonstrated.

关键词： substituted catalyzed palladium

Pd-Catalyzed 2,3-Allenylation of Oxindoles with 2,3-Allenylic Carbonates

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Chinese Journal of Chemistry 2021年第11期39卷 3044-3050页

作者： Jie Lin Minqiang Jia shengming ma Research Center for Molecular Recognition and Synthesis Department of ChemistryFudan University220 Handan LuShanghai200433 China State Key Laboratory of Organometallic Chemistry ShanghaiInstitute of Organic ChemistryChinese Academy of Sciences345 Lingling LuShanghai200032 China

Allenes and oxindoles are two classes of very important compounds for medicinal chemistry and organic chemistry.Thus,it is of high interest to combine an allene and an oxindole into one molecule.Herein,the first example of palladium-catalyzed exclusive 2,3-allenylation reaction of oxindoles with 2,3-allenylic carbonates has been successfully developed.A rationale for the selectivity of 2,3-allenylation over the expected 1,3-alkadienylation has been proposed.

关键词： Palladium Allenes Chemoselectivity Allenylation Oxindoles

Rh-Catalyzed Reaction of Propargylic Alcohols with Aryl Boronic Acids-Switch from β-OH Elimination to Protodemetalation

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Chinese Journal of Chemistry 2020年第4期38卷 331-345页

作者： Weiyi Wang Hui Qian shengming ma Research Center for Molecular Recognition and Synthesis Deportment of ChemistryFudan University220 Handan LuShanghai 200433China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of Sciences345 Lingling LuShanghai 200032China

Summary of main observation and conclusion It is known that Rh-catalyzed reaction of propargyic alcohols with aryl metallic reagents undergoes Su2Z-type reaction affording alenes via a sequential arylmetalation andβ-OH elimination process.Here we report a Rh/Ag cocatalyed reaction of pro-pargylic alcohols with organoboronic acids affording stereo defined(E)-3-arlallylic alcohols via arylmetalation and protodemetalation with a high regio-and stereoselectivity under very mild conditions.The reaction exhibits a good substrate scope and the compatibility with synthetically useful functional groups with no racemization for optically active propargylic alcohols.Such a reaction may also be extended to homopropargylie alcohols with a remarka-ble regioselectivity and exclusive E-stereoselectity.

关键词： process. alcohols afford

One Stone for Three Birds-Rhodium-Catalyzed Highly Diastereoselective Intramolecular [4+2] Cycloaddition of Optically Active Allene-1,3-dienes

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Chinese Journal of Chemistry 2019年第5期37卷 486-496页

作者： Yulin Han Anni Qin shengming ma State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic Chemistry Chinese Academy of Sciences 345 Lingling Lu Shanghai 200032 China University of Chinese Academy of Sciences Beijing 100049 China Research Center for Molecular Recognition and Synthesis Department of Chemistry Fudan University 220 Handan Road Shanghai 200433 China

Summary of main observation and conclusion RhCI(PPh3)3-catalyzed [4+2] intramolecular cycloaddition of optically active axially chiral allene-dienes afforded c/s-fused [3.4.0]-bicyclic products with three chiral centers in good yields with an excellent chemo-and diastereoselectivity. A pair of enantiomers of such products was gen erated highly selectively from both ena ntiomers of starting allene-die nes, indicati ng that the axial chirality dictated the absolute configurations of the three in situ generated chiral centers with a very high efficiency of chirality transfer.

关键词： chiral excellent transfer

VOC emitted by biopharmaceutical industries:Source profiles,health risks,and secondary pollution

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Journal of Environmental Sciences 2024年第1期135卷 570-584页

作者： Jiawei ma Lin Li State Key Laboratory of Environmental Aquatic Chemistry Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China National Engineering Laboratory for VOCs Pollution Control material&Technology University of Chinese Academy of SciencesBeijing 101408China

The biopharmaceutical industry contributes substantially to volatile organic compounds(VOCs)emissions,causing growing concerns and social developmental conflicts.This study conducted an on-site investigation of the process-based emission of VOCs from three biopharmaceutical enterprises.In the workshops of the three enterprises,26 VOCs were detected,which could be sorted into 4 classes:hydrocarbons,aromatic hydrocarbons,oxygen-containing compounds,and nitrogen-containing compounds.Ketones were the main components of waste gases,accounting for 44.13%-77.85%of the overall VOCs.Process-based source profiles were compiled for each process unit,with the fermentation and extraction units of tiamulin fumarate being the main source of VOC emissions.Dimethyl heptanone,vinyl acetate,diethylamine,propylene glycol methyl ether(PGME),and benzene were screened as priority pollutants through a fuzzy comprehensive evaluation system.Ground level concentration simulation results of the Gauss plume diffusion model demonstrated that the diffusivity of VOCs in the atmosphere was relatively high,indicating potential non-carcinogenic and carcinogenic risks 1.5-2 km downwind.Furthermore,the process-based formation potentials of ozone and secondary organic aerosols(SOAs)were determined and indicated that N-methyl-2-pyrrolidone,dimethyl heptanone,and PGME should be preferentially controlled to reduce the ozone formation potential,whereas the control of benzene and chlorobenzene should be prioritized to reduce the generation of SOAs.Our results provide a basis for understanding the characteristics of VOC emission by biopharmaceutical industries and their diffusion,potentially allowing the development of measures to reduce health risks and secondary pollution.

关键词： Biopharmaceutical Volatile organic compound Priority pollutant Exposure risk Secondary pollution