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Machine learning with active pharmaceutical ingredient/polymer interaction mechanism:Prediction for complex phase behaviors of pharmaceuticals and formulations

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Chinese Journal of Chemical Engineering 2024年第2期66卷 263-272页

作者： Kai Ge yiping Huang Yuanhui Ji Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research School of Chemistry and Chemical EngineeringSoutheast UniversityNanjing 211189China

The high throughput prediction of the thermodynamic phase behavior of active pharmaceutical ingredients(APIs)with pharmaceutically relevant excipients remains a major scientific challenge in the screening of pharmaceutical *** this work,a developed machine-learning model efficiently predicts the solubility of APIs in polymers by learning the phase equilibrium principle and using a few molecular *** the few-shot learning framework,thermodynamic theory(perturbed-chain statistical associating fluid theory)was used for data augmentation,and computational chemistry was applied for molecular descriptors'*** results showed that the developed machine-learning model can predict the API-polymer phase diagram accurately,broaden the solubility data of APIs in polymers,and reproduce the relationship between API solubility and the interaction mechanisms between API and polymer successfully,which provided efficient guidance for the development of pharmaceutical formulations.

关键词： Multi-task machine learning Density functional theory Hydrogen bond interaction Miscibility Solubility

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云南省自然植被净初级生产力的时空分布特征

山地学报 2006年第2期24卷 193-201页

作者：何云玲张一平中国科学院西双版纳热带植物园中国科学院西双版纳热带植物园云南昆明650223中国科学院研究生院北京1.0049

基于气候生产力模型,利用1.60～2000年1.7个气象站气温、降水资料以及植被信息,对云南省自然植被净初级生产力的时空分布特征进行了分析。结果表明:41.云南自然植被年均NPP为4.23×1.8tDM/a,约占全国自然植被年均NPP总量的1..4%;单位面... 详细信息

基于气候生产力模型,利用1.60～2000年1.7个气象站气温、降水资料以及植被信息,对云南省自然植被净初级生产力的时空分布特征进行了分析。结果表明:41.云南自然植被年均NPP为4.23×1.8tDM/a,约占全国自然植被年均NPP总量的1..4%;单位面积的平均NPP为1..64tDM/(hm2·a),是全国平均水平的2.8倍。云南自然植被NPP随着纬度、经度和海拔高度的增加均呈现下降趋势,变化总趋势为北部1.～4月)和雨季(5～1.月)差异显著,6～8月最大;41.来云南大部分地区自然植被NPP呈现上升趋势,20世纪70、80年代比60年代有所下降,90年代有所上升。气温增加,降水增加或不变的情况下,滇西北和滇东北NPP增加幅度大于其他地区,说明这些地区气温是制约自然植被NPP的主要因素;气温增加,降水减少的情况下,几个少雨区和多雨区NPP降低幅度大于其他地区,表明在上述地区限制NPP的主要因素是水分。

关键词：自然植被净初级生产力(NPP) 时空分布气候生产力模型纵向岭谷区

Effective removal of Sb(V)from aqueous solutions by micro-electrolysis with composite scrap iron-manganese as filler

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Journal of Zhejiang University-Science A(Applied Physics & Engineering) 2024年第6期25卷 516-524页

作者： Shangkun DING Saihua HUANG yiping ZHANG Yongchao ZHOU Institute of Municipal Engineering Zhejiang UniversityHangzhou310058China Zhejiang University of Water Resources and Electric Power Hangzhou310018China

Micro-electrolysis(ME)technology is investigated for improving the efficiency of removal of pentavalent antimony(Sb(V))from the *** this study,an ME system composed of scrap iron filings,waste manganese fillings,and activated carbon(Fe-Mn-C ME)was used to efficiently remove Sb(V).The results proved that,compared with conventional iron-carbon micro-electrolysis(Fe-C ME),Fe-Mn-C ME significantly enhances the removal rate of Sb(V)when the hydraulic retention time is 1.–24 *** Fe-Mn flocs produced by this system were analyzed using X-ray diffraction(XRD),energy-dispersive X-ray spectroscopy(EDS),X-ray photoelectron spectroscopy(XPS),and Brunauer-Emmett-Teller(BET)surface area analysis,which revealed that the flocs were mostly Mn-substituted FeOOH and had a relatively larger specific surface area,providing better adsorption ***,it was found that the removal rate of Sb(V)decreased as the iron-carbon mass ratio increased,while it first increased and then decreased as the manganese content *** reduction of Fe(III)was accelerated with an increase in the addition of manganese,leading to an increase in the concentration of Fe(II).The electron transfer and the formation of Fe(II)were facilitated by the potential difference between manganese and carbon,as well as by the formation of microcells between iron and manganese,which improved the reduction ability of Sb(V).From our thorough investigation and research,this is the first report that has proposed Fe-Mn-C ME for removing *** provides a novel approach and technological support for removing Sb(V)efficiently.

关键词： Antimony Iron Manganese Micro-electrolysis(ME) Electrochemistry Mechanism

Recent advances in the culture-independent discovery of natural products using metagenomic approaches

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Chinese Journal of Natural Medicines 2024年第2期22卷 100-111页

作者： SHEN yiping LIU Nan WANG Zongqiang Laboratory of Microbial Drug Discovery China Pharmaceutical UniversityNanjing 211198China

Natural products derived from bacterial sources have long been pivotal in the discovery of drug ***,the cultivation of only about 1.of bacteria in laboratory settings has left a significant portion of biosynthetic diversity hidden within the genomes of uncultured *** in sequencing technologies now enable the exploration of genetic material from these metagenomes through culture-independent *** approach involves extracting genetic sequences from environmental DNA and applying a hybrid methodology that combines functional screening,sequence tag-based homology screening,and bioinformatic-assisted chemical *** this process,numerous valuable natural products have been identified and synthesized from previously uncharted metagenomic *** paper provides an overview of the recent advancements in the utilization of culture-independent techniques for the discovery of novel biosynthetic gene clusters and bioactive small molecules within metagenomic libraries.

关键词： Metagenomics Culture-independent approach Natural product Functional screening Sequence tag-based homology screening Syn-BNP

The occurrence of metallic copper and redistribution of copper in the shocked Suizhou L6 chondrite

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Acta Geochimica 2024年第5期43卷 827-837页

作者： Xiande Xie Xiangping Gu yiping Yang Key Laboratory of Mineralogy and Metallogeny/Guangdong Provincial Key Laboratory of Mineral Physics and Materials Guangzhou Institute of GeochemistryChinese Academy of SciencesGuangzhou 510640China School of Geosciences and Info-Physics Central South UniversityChangsha 410083China

Copper possesses very strong chacophile properties,but under the conditions found in meteorites,its behavior is like that of siderophile *** Suizhou meteorite is a highly shocked L6 *** and taenite are considered the main primary carrier of copper in this meteorite,and the post-shock thermal episode is considered the main reason that elemental Cu migrates from its original host phase and forms metallic *** Suizhou meteorite contains a few very thin shock melt *** occurrence and behavior of metallic copper in this meteorite were studied by optical microscopic examination,electron microprobe analyses,and high-resolution X-ray elemental intensity *** results show that metallic copper is abundant in the Suizhou chondritic *** copper grains adjacent to small troilite grains inside FeNi metal are the most common occurrence,and those at the FeNi metal–troilite interface are the second most common *** metallic copper grains occurring at the interface of FeNi metal/troililte and silicate are rather *** copper grains are not observed within the Suizhou shock veins,Instead,Cu in elemental form is transferred through shock metamorphism into FeNi metal+troilite *** diff erent occurrence types of Cu in the FeNi metal+troilite intergrowths have been identifi ed:the concentrations of Cu in the FeNi+FeS intergrowths for four occurrence types are rather close,we estimate it might be lower than 1.wt%.

关键词： Suizhou chondrite Shock vein Metallic copper Metal-troilite intergrowth Elemental intensity mapping

Fabrication of Biomimetic Surface for Hydrophobic and Anti-icing Purposes via the Capillary Force Lithography

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Journal of Bionic Engineering 2024年第1期21卷 74-83页

作者： Wenqiang Xing yiping Tang Fengzhou Zhao Lichun Zhang Dengying Zhang School of Physics and Optoelectronic Engineering Ludong UniversityYantai 264025China

In this paper,inspired by lotus leaf surfaces,we fabricated biomimetic multi-scale micro-nano-structures by Two-Step Capillary Force Lithography(TS-CFL)and UV-assisted Capillary Force Lithography(UV-CFL).The experimental results indicated that TS-CFL was unfitted to fabricate large-area multi-scale ***,UV-CFL can fabricate large-area multi-scale *** discussed the hydrophobic and anti-icing properties of the biomimetic surfaces fabricated by these two *** found that small structures are significant for improving the hydrophobic anti-icing properties of single-structured or structureless *** believe that these results can complement the experimental details of both technologies and enable the development of more interesting micro-nano-structures biomimetic surfaces by both technologies in the future.

关键词： Capllary force lithography Biomimetic lotus leaf Multi-scale structures Hydrophobic Anti-icing

Metal-to-insulator transitions in 3d-band correlated oxides containing Fe compositions

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International Journal of Minerals,Metallurgy and Materials 2024年第1期31卷 48-59页

作者： yiping Yu Yuchen Cui Jiangang He Wei Mao Jikun Chen Key Laboratory of Advanced Materials and Devices for Post-Moore Chips Ministry of EducationUniversity of Science and Technology BeijingBeijing 100083China School of Materials Science and Engineering University of Science and Technology BeijingBeijing 100083China Institute of Industrial Science The University of Tokyo4-6-1 KomabaMeguro-kuTokyo 153-8505Japan

Metal-to-insulator transitions (MITs),which are achieved in 3d-band correlated transitional metal oxides,trigger abrupt variations in electrical,optical,and/or magnetic properties beyond those of conventional *** such material families,iron(Fe:3d^(6)4s^(2))-containing oxides pique interest owing to their widely tunable MIT properties,which are associated with the various valence states of *** potential electronic applications also show promise,given the large abundance of Fe on *** MIT properties triggered by critical temperature (TMIT) were reported for ReFe_(2)O_(4)(Fe^(2.5+)),ReBaFe_(2)O_(5)(Fe^(2.5+)),Fe_(3)O_(4)(Fe^(2.67+)),Re_(1.3)Sr_(2/3)FeO_(3)(Fe^(3.67+)),Re Cu_(3)Fe_(4)O_(1.)(Fe^(3.75+)),and Ca_(1.x)Sr_(x)FeO_(3)(Fe^(4+))(where Re represents rare-earth elements).The common feature of MITs of these Fe-containing oxides is that they are usually accompanied by charge ordering transitions or disproportionation associated with the valence states of ***,we review the material family of Fe-containing MIT oxides,their MIT functionalities,and their respective *** the perspective of potentially correlated electronic applications,the tunability of the TMITand its resultant resistive change in Fe-containing oxides are summarized and further compared with those of other materials exhibiting MIT *** particular,we highlight the abrupt MIT and wide tunability of TMITof Fe-containing quadruple perovskites,such as Re ***,their effective material synthesis still needs to be further explored to cater to potential applications.

关键词： metal-to-insulator transitions Fe-containing oxides charge ordering charge disproportionation

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澜沧江干流河谷盆地气候特征及变化趋势

山地学报 2004年第5期22卷 539-548页

作者：何云玲张一平中国科学院西双版纳热带植物园中国科学院西双版纳热带植物园昆明650223中国科学院研究生院北京1.0039

关于气候变化 ,许多学者已在全球或全国范围内做过很多研究。但是全球气候变化是非同步的 ,受地形、自然条件的变更、人为活动的影响 ,区域气候将发生变化 ,特定地点的气候变化特征将具有时间和空间的特殊性。而且 ,区域气候变化研究对... 详细信息

关于气候变化 ,许多学者已在全球或全国范围内做过很多研究。但是全球气候变化是非同步的 ,受地形、自然条件的变更、人为活动的影响 ,区域气候将发生变化 ,特定地点的气候变化特征将具有时间和空间的特殊性。而且 ,区域气候变化研究对其经济等各方面发展具有十分重要的影响。为研究特殊区域 -纵向岭谷区气候变化特征和趋势 ,把握区域气候对全球变化的响应程度 ,利用贯穿于澜沧江干流河谷盆地的 1.个气象站 1.6 0～ 2 0 0 0年的观测资料 ,通过统计分析 ,探讨了干流河谷盆地区域的气温和降水的时空分布特征及其变化趋势。结果表明 :澜沧江干流河谷盆地气温和降水总体上有自南部向北部递减的趋势 ,即南部的气温比北部高 ,降水比北部多。澜沧江干流河谷盆地气候变化与全球和全国气候变化趋势基本一致 :气温变化总趋势是增温 (年平均气温上升率为0 0 1. 2℃ /a) ,其增温率大于全国和全球的平均增温率 ;降水变化趋势则较为复杂 ,总体趋势为减少 ,但其变化规律不如气温明显 ;气温和降水的变化趋势具有明显的区域性和季节性 ,流域内各分区的气候变化幅度不同 ,时空分布也存在显著差异。澜沧江流域森林面积的减少乃是该区域气候变化的原因之一

关键词：纵向岭谷区澜沧江干流河谷盆地气候特征气候变化趋势

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四川丘陵区经济发展的核心要素及其驱动能力

山地学报 2008年第6期26卷 707-713页

作者：王明杰方一平中国科学院水利部成都山地灾害与环境研究所中国科学院研究生院

以四川68个丘陵县(市、区)为研究区域和对象,采用Pearson相关分析法,选择农业总产值、规模以上工业总产值、规模以上工业增加值、全社会固定资产投资等要素与GDP、地方财政收入、人均GDP、人均地方财政收入等经济发展水平重点指标进行... 详细信息

以四川68个丘陵县(市、区)为研究区域和对象,采用Pearson相关分析法,选择农业总产值、规模以上工业总产值、规模以上工业增加值、全社会固定资产投资等要素与GDP、地方财政收入、人均GDP、人均地方财政收入等经济发展水平重点指标进行相关性分析,定量分析得出了工业发展水平、社会固定资产投入水平对丘陵区经济发展具有明显的驱动作用,并就驱动能力进行了定量测度,并选择传统农业县、工业较发达县、旅游和第三产业较发达县作为典型案例进行具体分析,最后,提出了丘陵区发展的主要思路和建议。

关键词：丘陵区工业发展水平社会固定资产投入驱动能力