Chemistry methods : new approaches to solving problems in chemistry最新文献_第4页

Cover Picture: (Chem. Methods 9/2023) 封面图片：（化学方法9/2023）

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-09-04 DOI: 10.1002/cmtd.202300045

引用次数: 0

Operando Laboratory-based X-ray Absorption Spectroscopy: Guidelines for Newcomers in the Field Operando实验室X射线吸收光谱：该领域新来者指南

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-08-17 DOI: 10.1002/cmtd.202300027

Dr. Nina S. Genz, Antti-Jussi Kallio, Dr. Florian Meirer, Prof. Dr. Simo Huotari, Prof. Dr. Bert M. Weckhuysen

{"title":"Operando Laboratory-based X-ray Absorption Spectroscopy: Guidelines for Newcomers in the Field","authors":"Dr. Nina S. Genz, Antti-Jussi Kallio, Dr. Florian Meirer, Prof. Dr. Simo Huotari, Prof. Dr. Bert M. Weckhuysen","doi":"10.1002/cmtd.202300027","DOIUrl":"10.1002/cmtd.202300027","url":null,"abstract":"The new possibility to perform operando X-ray absorption spectroscopy (XAS) in the laboratory expands the potential field of applications towards a broad research community. These applications are multidisciplinary at heart and benefit from joint expertise from different fields, most importantly chemistry, physics, geology, and instrumentation. Hence, a development of collaboration networks that combine skills and knowhow from different fields is highly beneficial in this endeavor. As operando laboratory-based XAS constitutes a highly interesting, advanced, and powerful characterization technique, we provide in this article practical guidelines for newcomers in the field, who would like to employ it. Here, we will describe ten important steps towards a successful operando laboratory-based XAS experiment, which are not only useful for the catalysis community, but for a much wider audience from other research fields, such as environmental chemistry as well as battery and fuel cell research.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202300027","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45832794","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}

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Quantification of CO and Further CO2 Reduction Products by On-line Mass Spectrometry 在线质谱法定量CO和进一步的CO2还原产物

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-08-09 DOI: 10.1002/cmtd.202300019

Jonas Englhard, Prof. Julien Bachmann

引用次数: 0

Cover Picture: (Chem. Methods 8/2023) 封面图片：（化学方法8/2023）

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-08-02 DOI: 10.1002/cmtd.202300038

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Versa DB: Assisting 13C NMR and MS/MS Joint Data Annotation Through On-Demand Databases Versa DB：通过按需数据库协助 13C NMR 和 MS/MS 联合数据注释

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-07-17 DOI: 10.1002/cmtd.202300020

Julien Cordonnier, Dr. Simon Remy, Prof. Dr. Jean-Hugues Renault, Dr. Jean-Marc Nuzillard

{"title":"Versa DB: Assisting 13C NMR and MS/MS Joint Data Annotation Through On-Demand Databases","authors":"Julien Cordonnier, Dr. Simon Remy, Prof. Dr. Jean-Hugues Renault, Dr. Jean-Marc Nuzillard","doi":"10.1002/cmtd.202300020","DOIUrl":"https://doi.org/10.1002/cmtd.202300020","url":null,"abstract":"Compound identification in complex mixtures by NMR and MS is best achieved through experimental databases (DB) mining. Experimental DB frequently show limitations regarding their completeness, availability or data quality, thus making predicted database of increasing common use. Querying large databases may lead to select unlikely structure candidates. Two approaches to dereplication are thus possible: filtering of a large DB before search or scoring of the results after a large scale search. The present work relies on the former approach. As far as we know, nmrshiftdb2 is the only open-source 13NMR chemical shift predictor that can be freely operated in batch mode. CFM-ID 4.0 is one of the best-performing open-source tools for ESI-MS/MS spectra prediction. LOTUS is a freely usable and comprehensive collection of secondary metabolites. Integrating the open source database and software LOTUS, CFM-ID, and nmrshiftdb2 in a dereplication workflow requires presently programming skills, owing to the diversity of data encoding and processing procedures. A graphical user interface that integrates seamlessly chemical structure collection, spectral data prediction and database building still does not exist, as far as we know. The present work proposes a stand–alone software tool that assists the identification of mixture components in a simple way.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202300020","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139400202","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

Methods to Characterise Enzyme Kinetics with Biological and Medicinal Substrates: The Case of Alkaline Phosphatase 用生物和药物底物表征酶动力学的方法——以碱性磷酸酶为例

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-07-17 DOI: 10.1002/cmtd.202200067

Dr. Scott G. Harroun, Prof. Dr. Alexis Vallée-Bélisle

{"title":"Methods to Characterise Enzyme Kinetics with Biological and Medicinal Substrates: The Case of Alkaline Phosphatase","authors":"Dr. Scott G. Harroun, Prof. Dr. Alexis Vallée-Bélisle","doi":"10.1002/cmtd.202200067","DOIUrl":"10.1002/cmtd.202200067","url":null,"abstract":"Alkaline phosphatase (AP) enzymes are of broad interest in fields ranging from biochemistry and medicine to biotechnology and nanotechnology. Characterising the catalytic activity of AP is typically realised by either employing non-natural signal-generating substrates that are detectable by absorbance and fluorescence spectroscopy or by quantifying the release of inorganic phosphate by the classic malachite green assay. The latter method is often required for studying “spectroscopically silent” biomolecular substrates, but it does not enable continuous monitoring of kinetics in real-time. In recent years, newer techniques for studying AP function have been developed to circumvent this limitation, including fluorescent and colourimetric substrate-specific assays based on supramolecular chemistry, organic probes and nanomaterials, as well as other assays based on isothermal titration calorimetry, direct detection with infrared spectroscopy and mass spectrometry, and monitoring conformational change by fluorescent nanoantennas. Here, we review these strategies and comment on their strengths and weaknesses in the context of AP.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200067","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48488548","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: (Chem. Methods 7/2023) 封面图片：（化学方法7/2023）

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-07-06 DOI: 10.1002/cmtd.202300034

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Recent Developments in Reactor Automation for Multistep Chemical Synthesis 多步化学合成反应器自动化的最新进展

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-06-22 DOI: 10.1002/cmtd.202300021

Dr. Adam D. Clayton

{"title":"Recent Developments in Reactor Automation for Multistep Chemical Synthesis","authors":"Dr. Adam D. Clayton","doi":"10.1002/cmtd.202300021","DOIUrl":"10.1002/cmtd.202300021","url":null,"abstract":"Reactor automation is revolutionising the way new chemical processes are discovered and developed. Assigning repetitive aspects of chemical synthesis to machines, such as experimental execution and data collection, provides more time for researchers to focus on critical interpretation and creative problem solving. The ability to autonomously prepare late-stage intermediates and complex products, rather than just simple starting materials, will play a central role in applications such as the efficient exploration of chemical space and responsive manufacturing. However, translating automated technologies from specific single-step tasks to more general multistep syntheses remains a significant challenge, owing to high structural diversity and chemical/physical interdependencies between the steps. Robotic batch and continuous flow platforms are gradually becoming more universal, providing access to a wider range of chemistries required to achieve autonomous multistep synthesis. Advances in process analytical technologies have enhanced our ability to monitor interconnected reactions in real-time, thus accelerating data collection and giving greater process control for ensuring a high standard of safety and product quality. Integration of these tools with control software creates a feedback loop, which can be harnessed for adaptive and flexible multistep screening or holistic self-optimisation. This review presents recent developments in the application of automated reactor technologies for multistep chemical synthesis, including batch and continuous flow platforms. Specifically, this review highlights how the integration of control software with advanced process analytical technologies and machine learning algorithms are accelerating the synthesis of complex molecules.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202300021","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42045529","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

Investigation of Carbonate Substitution in Hydroxyapatite by Combining Solid-state NMR and DFT Calculations 固体NMR和DFT计算相结合研究羟基磷灰石中碳酸盐的取代

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-06-09 DOI: 10.1002/cmtd.202300007

Dr. Yangyang Su, Dr. Flavio Siro Brigiano, Dr. Ivan Petit, Dr. César Leroy, Prof. Christian Bonhomme, Dr. Florence Babonneau, Prof. Frederik Tielens, Prof. Christel Gervais

{"title":"Investigation of Carbonate Substitution in Hydroxyapatite by Combining Solid-state NMR and DFT Calculations","authors":"Dr. Yangyang Su, Dr. Flavio Siro Brigiano, Dr. Ivan Petit, Dr. César Leroy, Prof. Christian Bonhomme, Dr. Florence Babonneau, Prof. Frederik Tielens, Prof. Christel Gervais","doi":"10.1002/cmtd.202300007","DOIUrl":"10.1002/cmtd.202300007","url":null,"abstract":"Biological apatites (main constituent of natural bones) correspond to non-stoichiometric hydroxyapatite HAp, presenting a large variety of ions as substituents (CO32−, F−, SiO44−, Mg2+, Na+…). The precise location and configuration of ionic substitutes in the HAp matrix are generally difficult to identify and characterize. This contribution details the structural characterization based on NMR data of a particular case of hydroxyapatite substitution by carbonates. For this purpose, all substitution mechanisms proposed to our knowledge in the literature are modeled by DFT and the corresponding calculated NMR parameters allowed to propose or confirm some interpretations of a certain number of experimental observations to rationalize the dependencies of the 13C chemical shift and energy on these structural parameters. The presented results open the way for a fast interpretation of 13C NMR experiments on defective HAp materials and will allow to predict the most stable arrangement of CO32− for a given family of defects.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48744071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Design, Characterization and Evaluation of a Lab-made Photoreactor: A First Step Towards Standardized Procedures in Photocatalysis** 实验室制造的光反应器的设计、表征和评估：迈向光催化标准化程序的第一步**

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2023-06-09 DOI: 10.1002/cmtd.202300002

Dr. Thomas Aubineau, Dr. Justine Laurent, Ludovic Olanier, Dr. Amandine Guérinot

引用次数: 0