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Collaborative robots using computer vision applications in a chemical laboratory 在化学实验室中使用计算机视觉应用的协作机器人
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.001
Aleksei V. Meshkov, Veronika Yu. Yurova, Timur A. Aliev, Vladimir V. Potapov, Maria D. Rudakova, Artem P. Ageev, Ekaterina V. Skorb
An overview of modern technologies in the field of laboratory automation, such as robotics and the use of computer vision, is presented. The main methods and equipment required for the automation process are discussed. A brief description of the implementation of collaborative robots and computer vision systems in automated laboratory work-stations is given, and a specific example of a centrifugation procedure is considered.
概述了实验室自动化领域的现代技术,如机器人技术和计算机视觉的使用。讨论了自动化过程的主要方法和所需设备。简要介绍了协作机器人和计算机视觉系统在自动化实验室工作站中的实现,并考虑了离心过程的具体示例。
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引用次数: 0
Sulfur-bridged bis(2-indenyl) zirconocenes and their performance in olefin polymerization 硫桥接双(2-茚二基)锆茂烯及其在烯烃聚合中的性能
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.015
Oleg V. Samsonov , Georgy P. Goryunov , Dmitry V. Uborsky , Andrey F. Asachenko , Jo Ann M. Canich , Jian Yang , Alexander Z. Voskoboynikov
A series of sulfur-bridged bis(2-indenyl) zirconocenes were synthesized and tested for ethylene/1-octene co- polymerization and 1-decene oligomerization. Zirconocene bearing two 5,6-positioned methyl substituents in indenyl moieties, distant from the metal center, appeared to be an active catalyst producing 1-decene oligomers with high content of unsaturated vinylidene end groups, which is preferable for post-functionalization.
合成了一系列硫桥接的双(2-独立基)锆茂烯,并对其进行了乙烯/1-辛烯共聚和1-癸烯低聚反应测试。在远离金属中心的独立基上含有两个5,6位甲基取代基的锆新统似乎是一种活性催化剂,可以产生具有高含量不饱和偏乙烯端基的1-癸烯低聚物,这有利于后功能化。
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引用次数: 0
Deep machine learning for STEM image analysis 用于STEM图像分析的深度机器学习
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.002
Anna V. Nartova , Andrey V. Matveev , Larisa M. Kovtunova , Aleksey G. Okunev
The universal, user-friendly online iOk Platform for automatic recognition of any type of objects in images based on deep machine learning is presented. Services aggregated in the iOk Platform significantly reduce the time spent on quantitative image analysis, decrease the influence of the subjective factor and increase the accuracy of the analysis by expanding the set of data that can be analyzed automatically. It is shown how the services can be used to analyze scanning transmission electron microscopy images obtained in heterogeneous catalysis studies, allowing for measurements of thousands of objects in an image, as well as simultaneous analysis of objects of different types, namely: nanoparticles and single sites.
提出了一种基于深度机器学习的通用的、用户友好的在线iOk平台,用于自动识别图像中任何类型的物体。iOk平台聚合的服务显著减少了用于定量图像分析的时间,减少了主观因素的影响,并通过扩展可自动分析的数据集提高了分析的准确性。它展示了如何使用这些服务来分析在多相催化研究中获得的扫描透射电子显微镜图像,允许在图像中测量数千个物体,以及同时分析不同类型的物体,即:纳米颗粒和单个位点。
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引用次数: 0
Tuning the performance of Mn/Beta in ozone catalytic oxidation of VOCs by variation of the Mn content and its localization in the zeolite structure 通过改变Mn含量及其在沸石结构中的定位来调整Mn/Beta在臭氧催化氧化VOCs中的性能
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.022
Dmitriy A. Bokarev, Galina O. Bragina, Artem R. Kolyadenkov, Alexander V. Kazakov, Alexander Yu. Stakheev
The performance of Mn/Beta in ozone catalytic oxidation (OZCO) of n-butane was optimized by variation of the Mn content (0.6–10 wt%) and localization of Mn species in the zeolite structure (as Mn2+ ions in the cationic position or MnOx species). It was found that localization of Mn2+ ions in the cationic positions of the zeolite favors high efficiency of ozone utilization in the OZCO process by minimizing O3 consumption, while the formation of Mn oxide species improves the catalyst activity at a low temperature (50–70 °C), though at the expense of the ozone utilization efficiency.
Mn/Beta在正丁烷臭氧催化氧化(OZCO)中的性能通过改变Mn含量(0.6-10 wt%)和Mn在沸石结构中的定位(作为阳离子位置的Mn2+离子或MnOx种)来优化。研究发现,在沸石的阳离子位置上定位Mn2+离子有利于OZCO过程中臭氧的高效利用,减少了O3的消耗,而Mn氧化物的形成在低温(50-70℃)下提高了催化剂的活性,但以牺牲臭氧的利用效率为代价。
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引用次数: 0
BeO analogues of annulated cyclooctatetraene and cyclodecapentaene as new inorganic species with unusual multiple hypervalent O∙∙∙O interactions 环状环四烯和环十戊烯的BeO类似物作为新的无机物质具有不寻常的多重高价O∙∙O相互作用
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.010
Tatyana N. Gribanova, Ruslan M. Minyaev, Vladimir I. Minkin
Density functional theory calculations at the level of B3LYP/6-311+G(df,p) and wB97XD/6-311+G(df,p) predict stability of the BeO analogues of annulated cyclooctatetraene and cyclodecapentaene, BenOnHn (n = 8, 10), which uniquely feature the presence of multiple hypervalent diagonal O∙∙∙O interactions within the four-membered rings.
在B3LYP/6-311+G(df,p)和wB97XD/6-311+G(df,p)水平上的密度泛函理论计算预测了环状环四烯和环十烯的BeO类似物BenOnHn (n = 8,10)的稳定性,其独特特征是在四元环内存在多个高价对角线O∙∙O相互作用。
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引用次数: 0
Highly efficient synthesis of mononuclear Pt-based carboxylic complexes trans-[Py2Pt(OC(O)R)2] (R = Me, But, Ph) 高效合成单核pt基羧基配合物trans-[Py2Pt(OC(O)R)2] (R = Me, But, Ph)
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.013
Maria V. Panina , Nadezhda K. Ogarkova , Pavel V. Dorovatovskii , Olesya V. Sulimova , Egor A. Sosunov , Natalia V. Cherkashina , Julia E. Makarevich , Mger A. Navasardyan , Anna S. Popova , Ilya A. Yakushev
Two novel synthetic routes were suggested for square-planar carboxylic platinum(ii) complexes with acetic, pivalic, and benzoic ligands. In the first method, heating ionic complex [Py4Pt](OAc)2 under reduced pressure gives a molecular compound trans-[Py2Pt(OAc)2] with a moderate yield. In the second method, the same starting compound [Py4Pt](OAc)2 ∙ 6 H2O is melted with pivalic or benzoic acids, which leads to analogous carboxylic trans-complexes with almost quantitative yields.
提出了两种新的与乙酸、戊酸和苯甲酸配体配合的方平面羧基铂(ii)配合物的合成路线。在第一种方法中,在减压下加热离子配合物[Py4Pt](OAc)2,得到产率中等的分子化合物trans-[Py2Pt(OAc)2]。在第二种方法中,相同的起始化合物[Py4Pt](OAc)2∙6 H2O与戊酸或苯甲酸熔融,得到类似的羧基反式配合物,收率几乎是定量的。
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引用次数: 0
Machine learning-enabled prediction of ecotoxicity (EC50) of diverse organic compounds via infrared spectroscopy 机器学习通过红外光谱预测不同有机化合物的生态毒性(EC50)
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.004
Maksim Yu. Sidorov , Mikhail E. Gasanov , Artur A. Dzeranov , Lyubov S. Bondarenko , Anastasiya P. Kiryushina , Vera A. Terekhova , Gulzhian I. Dzhardimalieva , Kamila A. Kydralieva
A new, less time-consuming and resource-intensive approach to predicting the EC50 ecotoxicity index, which is crucial for assessing the impact of compounds on ecosystems, is proposed. Efficient EC50 prediction based on infrared spectroscopy data and EC50 values from the EcoTOX database is achieved using machine learning. The best results with an F1-score of 0.83 were obtained with the SVC and XGBoost models.
本文提出了一种新的EC50生态毒性指数预测方法,该方法对评估化合物对生态系统的影响至关重要。基于红外光谱数据和EcoTOX数据库中的EC50值,利用机器学习实现了高效的EC50预测。使用SVC和XGBoost模型得到的结果最好,f1得分为0.83。
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引用次数: 0
Synthesis, physicochemical properties and in vitro cytotoxic activity of aziridine-containing derivatives of 1,3,5-triazine 1,3,5-三嗪含氮吡啶衍生物的合成、理化性质及体外细胞毒活性
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.028
Olga V. Mikolaichuk , Alexandra V. Protas , Elena A. Popova , Olga S. Shemchuk , Mikhail D. Luttsev , Daler R. Dadadzhanov , Tigran A. Vartanyan , Andrey V. Petrov , Vladimir V. Sharoyko , Konstantin N. Semenov , Oleg E. Molchanov , Dmitrii N. Maistrenko
6-{[4-(Aziridin-1-yl)-6-chloro-1,3,5-triazin-2-yl]amino}-hexanoic acid methyl ester and sodium salt were synthesized from cyanuric chloride. The sodium salt would interact with free radicals of 2,2-diphenyl-1-picrylhydrazyl (DPPH) and inhibit hemolysis induced by Radachlorin. Both compounds interact with DNA with Kbin values of 1.09 × 107 and 0.99 × 107 dm3 mol−1, respectively; they also demonstrate cytotoxic activity against human cancer cell lines.
以三氯氰尿酸为原料合成了6-{[4-(亚氮啶-1-基)-6-氯-1,3,5-三嗪-2-基]氨基}-己酸甲酯和钠盐。钠盐可与2,2-二苯基-1-吡啶酰肼(DPPH)自由基相互作用,抑制Radachlorin诱导的溶血。两种化合物与DNA相互作用的Kbin值分别为1.09 × 107和0.99 × 107 dm3 mol−1;它们还显示出对人类癌细胞系的细胞毒活性。
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引用次数: 0
Creation of biocidal polyethylene surface using plasma 用等离子体制造生物杀灭聚乙烯表面
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.036
Vyacheslav M. Misin , Sergey A. Smirnov , Tatyana G. Shikova , Igor V. Kholodkov , Natalya G. Loiko , Alexander A. Maltsev , Mikhail V. Voronkov , Vladimir A. Volkov
After grafting the N,N-dimethyl-N,N-diallylammonium chloride (DADMAC) polymer to low-density polyethylene (LDPE) using plasma, the polyethylene surface acquired wettability with water. The synthesized graft copolymer turned out to be bactericidal against gram-positive Staphylococcus aureus and gram-negative Escherichia coli.
用等离子体将N,N-二甲基-N,N-二烯丙基氯化铵(DADMAC)聚合物接枝到低密度聚乙烯(LDPE)上后,聚乙烯表面获得了与水的润湿性。结果表明,所合成的接枝共聚物对革兰氏阳性金黄色葡萄球菌和革兰氏阴性大肠杆菌具有杀菌作用。
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引用次数: 0
Polymerization–cyclodepolymerization of polypropylene carbonate mediated by cobalt catalyst 钴催化剂催化碳酸聚丙烯的聚合-环解聚
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.034
Sergey A. Rzhevskiy , Olga V. Shurupova , Andrey F. Asachenko , Nikita M. Belov , Anna V. Plutalova , Elena S. Trofimchuk , Roman V. Toms , Elena V. Chernikova , Irina P. Beletskaya
The racemic salen complex of cobalt(iii) with pentafluorobenzoate axial ligand provides the synthesis of high molecular weight amorphous polypropylene carbonate and its full conversion into propylene carbonate.
钴(iii)与五氟苯甲酸酯轴向配体的外消旋salen配合物提供了高分子量无定形碳酸聚丙烯的合成及其完全转化为碳酸丙烯。
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引用次数: 0
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Mendeleev Communications
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