Chemistry methods : new approaches to solving problems in chemistry最新文献_第7页

Comment on ‘PRISMA: A robust and intuitive tool for high-throughput processing of chemical spectra’ 评论“PRISMA：一种强大而直观的化学光谱高通量处理工具”

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-11-22 DOI: 10.1002/cmtd.202200013

Prof. Robert J. Meier

引用次数: 0

Rapid Screening of Kinetic Models for Methane Total Oxidation using an Automated Gas Phase Catalytic Microreactor Platform 利用自动化气相催化微反应器平台快速筛选甲烷全氧化动力学模型

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-11-11 DOI: 10.1002/cmtd.202200049

Solomon Gajere Bawa, Arun Pankajakshan, Dr. Conor Waldron, Dr. Enhong Cao, Dr. Federico Galvanin, Prof. Asterios Gavriilidis

{"title":"Rapid Screening of Kinetic Models for Methane Total Oxidation using an Automated Gas Phase Catalytic Microreactor Platform","authors":"Solomon Gajere Bawa, Arun Pankajakshan, Dr. Conor Waldron, Dr. Enhong Cao, Dr. Federico Galvanin, Prof. Asterios Gavriilidis","doi":"10.1002/cmtd.202200049","DOIUrl":"10.1002/cmtd.202200049","url":null,"abstract":"An automated flow micropacked bed catalytic reactor platform was developed to conduct pre-planned experiments for rapid screening of kinetic models. The microreactor was fabricated using photolithography and deep reactive ion etching of a silicon wafer, with a reaction channel width and depth of 2 mm and 420 μm respectively. It was packed with ca. 10 mg of 5 wt. % Pd/Al2O3 catalyst to perform methane combustion, which was the selected reaction to test the developed platform. The experimental system was monitored and controlled by LabVIEW to which Python scripts for online design of experiments and data analysis were integrated. Within each experimental campaign, the platform automatically adjusted the experimental conditions, and the analysis of the product stream was conducted by online gas chromatography. The experimental platform demonstrated the capability of identifying the most probable kinetic models amidst potential models within two days.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200049","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44789256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Easy Structural Dereplication of Natural Products by Means of Predicted Carbon-13 Nuclear Magnetic Resonance Spectroscopy Data** 利用预测碳- 13核磁共振波谱数据对天然产物进行简单的结构复制**

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-11-07 DOI: 10.1002/cmtd.202200054

Stefan Kuhn, Jean-Marc Nuzillard

{"title":"Easy Structural Dereplication of Natural Products by Means of Predicted Carbon-13 Nuclear Magnetic Resonance Spectroscopy Data**","authors":"Stefan Kuhn, Jean-Marc Nuzillard","doi":"10.1002/cmtd.202200054","DOIUrl":"10.1002/cmtd.202200054","url":null,"abstract":"The present article reports the creation and usage of a general natural product database for the structural dereplication of natural products. This database, acd_lotusv7, derives from the LOTUS natural products database as the sole source of chemical structures. Database construction also relies on the commercial “ACD/C+H Predictors and DB” software for the prediction of the carbon-13 nuclear magnetic resonance (NMR) spectral data associated with structures. The linkage of each natural compound with a Wikidata resource identifier already present in LOTUS accelerates the access to the primary literature data such as biologic origin and bibliographic references. The open source nmrshiftdb2 web interface and search engine provide a simple and free way to retrieve compound structures stored in acd_lotusv7 from carbon-13 data and to analyze search results. Dereplication is illustrated by the easy and free retrieval of the structure of three natural compounds of low, medium, and high complexity from published lists of carbon-13 NMR chemical shifts.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200054","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42733162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Cover Picture: (Chem. Methods 11/2022) 封面图片:(化学)方法11/2022)

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-11-02 DOI: 10.1002/cmtd.202200061

引用次数: 0

The Mechanochemical Beckmann Rearrangement over Solid Acids: From the Ball Mill to the Extruder 固体酸的机械化学贝克曼重排:从球磨机到挤出机

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-10-27 DOI: 10.1002/cmtd.202200058

Daniel M. Baier, Tilo Rensch, Desislava Dobreva, Carolina Spula, Stephen Fanenstich, Marisol Rappen, Konrad Bergheim, Dr. Sven Grätz, Prof. Dr. Lars Borchardt

引用次数: 2

Beginner's Guide to Raman Spectroelectrochemistry for Electrocatalysis Study 初级指南拉曼光谱电化学电催化研究

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-10-26 DOI: 10.1002/cmtd.202200042

Dr. Weiran Zheng

引用次数: 5

Multi-Method Characterization of the High-Entropy Spinel Oxide Mn0.2Co0.2Ni0.2Cu0.2Zn0.2Fe2O4: Entropy Evidence, Microstructure, and Magnetic Properties 高熵尖晶石氧化物Mn 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 fe2o的多方法表征:熵证据、微观结构和磁性能

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-10-25 DOI: 10.1002/cmtd.202200043

Svenja Senkale, Dr. Marius Kamp, Dr. Stefan Mangold, Dr. Sylvio Indris, Prof. Dr. Lorenz Kienle, Dr. Reinhard K. Kremer, Prof. Dr. Wolfgang Bensch

{"title":"Multi-Method Characterization of the High-Entropy Spinel Oxide Mn0.2Co0.2Ni0.2Cu0.2Zn0.2Fe2O4: Entropy Evidence, Microstructure, and Magnetic Properties","authors":"Svenja Senkale, Dr. Marius Kamp, Dr. Stefan Mangold, Dr. Sylvio Indris, Prof. Dr. Lorenz Kienle, Dr. Reinhard K. Kremer, Prof. Dr. Wolfgang Bensch","doi":"10.1002/cmtd.202200043","DOIUrl":"10.1002/cmtd.202200043","url":null,"abstract":"The novel spinel Cu0.2Co0.2Mn0.2Ni0.2Zn0.2Fe2O4 comprising six transition metal cations was successfully prepared by a solution-combustion method followed by distinct thermal treatments. The entropic stabilization of this hexa-metallic material is demonstrated using in situ high temperature powder X-ray diffraction (PXRD) and directed removal of some of the constituting elements. Thorough evaluation of the PXRD data yields sizes of coherently scattering domains in the nanometre-range. Transmission electron microscopy based methods support this finding and indicate a homogeneous distribution of the elements in the samples. The combination of 57Fe Mössbauer spectroscopy with X-ray absorption near edge spectroscopy allowed determination of the cation occupancy on the tetrahedral and octahedral sites in the cubic spinel structure. Magnetic studies show long-range magnetic exchange interactions which are of ferri- or ferromagnetic nature with an exceptionally high saturation magnetization in the range of 92–108 emu g−1 at low temperature, but also an anomaly in the hysteresis of a sample calcined at 500 °C.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200043","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42934551","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Cover Picture: An Easy-to-Use Custom-Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteries (Chem. Methods 10/2022) 封面图片:一个易于使用的定制电池，用于可充电电池的中子粉末衍射研究(化学)。方法10/2022)

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-10-05 DOI: 10.1002/cmtd.202200056

Daniel Risskov Sørensen, Andreas Østergaard Drejer, Michael Heere, Anatoliy Senyshyn, Matthias Frontzek, Thomas Hansen, Christophe Didier, Vanessa K. Peterson, Dorthe Bomholdt Ravnsbæk, Mads Ry Vogel Jørgensen

{"title":"Cover Picture: An Easy-to-Use Custom-Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteries (Chem. Methods 10/2022)","authors":"Daniel Risskov Sørensen, Andreas Østergaard Drejer, Michael Heere, Anatoliy Senyshyn, Matthias Frontzek, Thomas Hansen, Christophe Didier, Vanessa K. Peterson, Dorthe Bomholdt Ravnsbæk, Mads Ry Vogel Jørgensen","doi":"10.1002/cmtd.202200056","DOIUrl":"10.1002/cmtd.202200056","url":null,"abstract":"The Front Cover shows a battery cell designed for in operando neutron powder diffraction. The picture seeks to illustrate the experiment process where lithium ions are moving into the crystal structure of the battery cathode during discharge. This leads to changes in the crystal structure that are very important to understand for optimizing the battery materials. These structural changes are probed in operando by neutron powder diffraction, and neutrons are especially suited for probing the location of Li-ion compared with similar techniques such as X-ray diffraction. More information can be found in the Research Article by Daniel R. Sørensen et al..\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture>\u0000 </div>\u0000 </figure>\u0000 ","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200056","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41953769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An Easy-to-Use Custom-Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteries 用于可充电电池中子粉末衍射研究的易于使用的定制电池

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-10-05 DOI: 10.1002/cmtd.202200055

Daniel Risskov Sørensen, Andreas Østergaard Drejer, Michael Heere, Anatoliy Senyshyn, Matthias Frontzek, Thomas Hansen, Christophe Didier, Vanessa K. Peterson, Dorthe Bomholdt Ravnsbæk, Mads Ry Vogel Jørgensen

{"title":"An Easy-to-Use Custom-Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteries","authors":"Daniel Risskov Sørensen, Andreas Østergaard Drejer, Michael Heere, Anatoliy Senyshyn, Matthias Frontzek, Thomas Hansen, Christophe Didier, Vanessa K. Peterson, Dorthe Bomholdt Ravnsbæk, Mads Ry Vogel Jørgensen","doi":"10.1002/cmtd.202200055","DOIUrl":"https://doi.org/10.1002/cmtd.202200055","url":null,"abstract":"Invited for this month's cover is the group of Daniel R. Sørensen at the University of Aarhus (Denmark) and at the University of Lund (Sweden). The cover picture shows a battery cell designed for in operando neutron powder diffraction. The picture seeks to illustrate the experiment process where lithium ions are moving into the crystal structure of the battery cathode during discharge. This leads to changes in the crystal structure that are very important to understand for optimizing the battery materials. These structural changes are probed in operando by neutron powder diffraction, and neutrons are especially suited for probing the location of Li-ion compared with similar techniques such as X-ray diffraction. The beauty of using neutrons is also that their penetrating power allows for investigating the battery without the need for windows of any kind. Read the full text of their Research Article at 10.1002/cmtd.202200046.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200055","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91803484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses 先进纳米材料合成过程数字化的最新进展

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-09-30 DOI: 10.1002/cmtd.202200031

Diego Iglesias, Dina Haddad, Dr. Victor Sans

{"title":"Recent Developments in Process Digitalisation for Advanced Nanomaterial Syntheses","authors":"Diego Iglesias, Dina Haddad, Dr. Victor Sans","doi":"10.1002/cmtd.202200031","DOIUrl":"10.1002/cmtd.202200031","url":null,"abstract":"Digitalisation and industry 4.0 are set to profoundly change the way chemical and materials discovery and development work. The integration of multiple enabling technologies such as flow synthesis, automation, analytics, and real-time reaction control lead to highly efficient, productive, data-driven discovery and synthetic protocols. For instance, the development of flow chemistry enables the fine control and automation of process parameters such as flow rates, temperature, and pressure, which inherently enhances process efficiency. Flow chemistry presents a more sustainable means of manufacturing in terms of waste minimisation, as it enables the integration of synthetic processes with downstream processing. Furthermore, it allows the integration of analytical techniques to provide in situ process monitoring of large amounts of process and product data. The application of Artificial Intelligence (AI) and/or Machine Learning (ML) techniques allows rapid decision making that can optimise existing processes, and it has also been applied in the discovery of novel materials, synthetic pathways and chemicals. All this is contributing to an effective digitalisation of chemical and material synthetic processes from the laboratory to large-scale industrial deployment.This paper presents recent developments in the effective digitalisation of chemical synthetic processes which integrates continuous flow synthesis, analytics and artificial intelligence technologies. Specifically, this paper illustrates the emerging trend of process digitalisation through the advanced syntheses of materials with catalytic, optical and optoelectronic applications.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200031","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42948989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2