Chemistry methods : new approaches to solving problems in chemistry最新文献_第9页

Cover Picture: Analysis of Macromolecular Size Distributions in Concentrated Solutions (Chem. Methods 12/2024) 封面图：浓缩溶液中大分子尺寸分布的分析（化学）。方法12/2024)

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-12-11 DOI: 10.1002/cmtd.202481201

Dr. Sumit K. Chaturvedi, Dr. Peter Schuck

引用次数: 0

Salt/Co-Crystal Discrimination Made Easy by 17O Solid-State NMR 17O固体核磁共振使盐/共晶判别变得容易

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-12-10 DOI: 10.1002/cmtd.202400022

Ioana-Georgeta Grosu, Dinu Iuga, Ben P. Tatman, Maria O. Miclaus, Steven P. Brown, Claudiu Filip

{"title":"Salt/Co-Crystal Discrimination Made Easy by 17O Solid-State NMR","authors":"Ioana-Georgeta Grosu, Dinu Iuga, Ben P. Tatman, Maria O. Miclaus, Steven P. Brown, Claudiu Filip","doi":"10.1002/cmtd.202400022","DOIUrl":"10.1002/cmtd.202400022","url":null,"abstract":"A 17O solid-state NMR method for salt/co-crystal discrimination in binary compounds of carboxylic acids is presented. The method incorporates a quick and relatively inexpensive labelling protocol for mechanochemical 17O enrichment of the carboxyl oxygen positions, as previously described by Metro et al. Angew. Chem. 2017, 56, 6803, followed by a visual interpretation of the recorded 17O solid-state magic-angle spinning (MAS) NMR spectra in terms of the nature of the enriched oxygen sites in the prepared binary compound. Care must be taken where variable-temperature changes in the 17O MAS spectra are observed. Nevertheless, we observe that, at low temperatures, the averaging effect of chemical exchange of the carboxyl/carboxylate moieties can be avoided and two well separated 17O lines are obtained for a carboxylic acid, whereas the almost equivalent carboxylate oxygen sites give rise to a single NMR signal. The method is illustrated in two cases, one in which salts can be identified also from their 1H solid-state NMR spectra by the absence of high ppm resonances due to hydrogen bonding, and another one, the more general case of organic crystals with multiple hydrogen bonding, where only 17O solid-state NMR spectra can be employed for salt/co-crystal discrimination. A quantitative analysis of 17O solid-state NMR spectral parameters can provide useful information in structural studies by NMR crystallography approaches.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 2","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400022","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143380422","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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Quantifying the Site Heterogeneities of Non-Uniform Catalysts Using QuantEXAFS 使用QuantEXAFS定量非均匀催化剂的位点非均质性

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-21 DOI: 10.1002/cmtd.202400020

Rachita Rana, Jiyun Hong, Adam S. Hoffman, Baraa Werghi, Simon R. Bare, Ambarish R. Kulkarni

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ChemPrice, a Python Package for Automated Chemical Price Search ChemPrice，一个用于自动化工价格搜索的Python包

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-19 DOI: 10.1002/cmtd.202400005

Dr. Murat Cihan Sorkun, Baptiste Saliou, Dr. Süleyman Er

{"title":"ChemPrice, a Python Package for Automated Chemical Price Search","authors":"Dr. Murat Cihan Sorkun, Baptiste Saliou, Dr. Süleyman Er","doi":"10.1002/cmtd.202400005","DOIUrl":"10.1002/cmtd.202400005","url":null,"abstract":"The open-access movement in chemistry has led to a surge in publicly accessible data repositories such as PubChem and ChemSpider, housing more than 100 million chemical compounds. These repositories are invaluable for large-scale virtual screening but lack crucial pricing information, a vital economic aspect influencing commercial decisions. Currently, these databases merely provide hyperlinks to vendor websites for pricing details, necessitating manual exploration due to the diverse structures of vendor websites, making automated data extraction impractical. To tackle this challenge, we introduce ChemPrice, a Python package that streamlines the collection of pricing data through the integration of ChemSpace, Mcule, and Molport platforms that provide up-to-date price information from over 100 suppliers. ChemPrice standardizes pricing units, offering consolidated and best-pricing information for specified compounds. Its modular design facilitates integration into automated virtual screening workflows, and a user-friendly web interface caters to those with limited coding skills, enabling easy compound list uploading and pricing data retrieval. This innovation addresses the complexity of collecting compound prices and enables integration into the virtual screening code workflows, providing a valuable resource for a wide community of users seeking comprehensive and up-to-date pricing information to enhance their decision-making processes.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 2","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400005","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143380911","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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In situ X-Ray Powder Diffraction Investigation on the Development of Zeolite-Templated Carbons in FAU Zeolite 关于 FAU 沸石中沸石模板碳发展的原位 X 射线粉末衍射研究

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-15 DOI: 10.1002/cmtd.202400018

Dr. Thibaud Aumond, Dr. Martin Esteves, Dr. Cristian Mocuta, Dr. Isabelle Batonneau-Gener, Dr. Julien Haines, Dr. Ricardo Faccio, Dr. Alexander Sachse

引用次数: 0

Determination of Sugar Concentrations in Aqueous Solution Using Multivariate Predictions Based on 1H-NMR Spectroscopy 基于1H-NMR光谱的多变量预测测定水溶液中的糖浓度

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-15 DOI: 10.1002/cmtd.202400004

MSc. Kristoffer Mega Herdlevær, MSc. Kasper Strandengen, Assoc. Prof. Dr. Camilla Løhre, Prof. Dr. Tanja Barth

{"title":"Determination of Sugar Concentrations in Aqueous Solution Using Multivariate Predictions Based on 1H-NMR Spectroscopy","authors":"MSc. Kristoffer Mega Herdlevær, MSc. Kasper Strandengen, Assoc. Prof. Dr. Camilla Løhre, Prof. Dr. Tanja Barth","doi":"10.1002/cmtd.202400004","DOIUrl":"10.1002/cmtd.202400004","url":null,"abstract":"Renewable chemicals from carbohydrate-rich wastes, like furfural and 5-hydroxymethylfurfural (HMF), are gaining prominence as alternatives to petroleum-based resources. Assessing the suitability of biomass as feedstock for furfural and HMF production requires knowledge of its composition. This study focuses on developing and validating predictive models for individual sugar concentrations in hydrolysates using quantitative 1H NMR data. Utilizing partial least square (PLS) regression, the dataset includes 137 NMR spectra of multi-component sugar standards (arabinose, fructose, galactose, glucose, mannose, maltose, sucrose, and xylose). The best-performing model achieved an R2 of 0.987–0.999 and RMSECV of 0.37–1.56 mM and is based on the non-overlapping area of the NMR spectrum. Real-world samples were used for validation, resulting in predicted sugar concentrations with a mean standard deviation of 0.5 mM. This high accuracy and streamlined analysis process make these models practical for quantifying large sample sets, showcasing the reliability and accessibility of extracting statistical information from H-NMR data.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 1","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400004","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143115170","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

Towards Precision Biocatalysis – Leveraging Inline NMR for Autonomous Experimentation in Flow Reactors 迈向精密生物催化-利用内联核磁共振在流动反应器中的自主实验

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-15 DOI: 10.1002/cmtd.202400049

Felix Ott, Dr. Gudrun Gygli, Dr. Kersten S. Rabe, Prof. Dr. Christof M. Niemeyer

{"title":"Towards Precision Biocatalysis – Leveraging Inline NMR for Autonomous Experimentation in Flow Reactors","authors":"Felix Ott, Dr. Gudrun Gygli, Dr. Kersten S. Rabe, Prof. Dr. Christof M. Niemeyer","doi":"10.1002/cmtd.202400049","DOIUrl":"10.1002/cmtd.202400049","url":null,"abstract":"Reactor automation is a transformative force for chemical processes, but the potential of reaction monitoring for machine-assisted autonomous biocatalytic reaction optimization is still largely unexplored. To address this gap, we report on automated reactor optimization for biocatalytic flow-through microreactors. For this purpose, the inline NMR analysis of an enzymatically catalyzed stereoselective reduction of a prochiral diketone was combined with a self-developed open-source analysis and control software. The algorithm is continuously fed with spectra from a benchtop NMR instrument acquired from a reaction solution from a microreactor filled with biocatalytically active materials and adjusts the flow rate of the pumps to achieve predetermined target concentrations of the product. We show that through this automated coupling of data analysis and process parameterization, for example, maximum conversion efficiency can be achieved for a given bioreactor. This work illustrates the potential of inline NMR reaction monitoring for biocatalytic processes and provides a starting point for innovation to develop automated processes for precision biocatalysis through integrated data analysis.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 12","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400049","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142851338","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

Analysis of Macromolecular Size Distributions in Concentrated Solutions 浓溶液中大分子尺寸分布的分析

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-12 DOI: 10.1002/cmtd.202400035

Dr. Sumit K. Chaturvedi, Dr. Peter Schuck

{"title":"Analysis of Macromolecular Size Distributions in Concentrated Solutions","authors":"Dr. Sumit K. Chaturvedi, Dr. Peter Schuck","doi":"10.1002/cmtd.202400035","DOIUrl":"10.1002/cmtd.202400035","url":null,"abstract":"The solution state of macromolecules in concentrated solutions impacts fields ranging from cell biology, to colloid chemistry and engineering of protein pharmaceuticals. Dependent on the interplay between repulsive and weakly attractive forces, proteins may exhibit oligomerization, aggregation, crystallization, liquid-liquid phase separation, or the formation of multiprotein complexes. The particle size-distribution is a key characteristic, but difficult to determine when interparticle distances are on the order of their size and macromolecular motion is coupled through hydrodynamic interactions. Here we extend sedimentation velocity analytical ultracentrifugation to measure macromolecular size distributions under these conditions: We apply results from statistical fluid mechanics for the concentration-dependence of hindered settling and diffusion, embedded in a mean-field approximation that can resolve coupled sedimentation and diffusion processes of different sized species given experimental sedimentation data. This is combined with a description of transient optical aberrations from lensing in the refractive index gradients associated with sedimentation boundaries (Wiener skewing). We demonstrate this approach in the application to protein solutions with macromolecular volume fractions up to ≈10 %, for example, resolving monomers and dimers of albumin at 140 mg/ml. This enables size-distribution analysis of proteins at concentrations of therapeutic antibody formations and close to physiological concentration in serum and cells.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 12","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400035","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142851468","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

Ingrown Leading to Hierarchical SAPO-34 with High Catalytic Activity 内生生成具有高催化活性的分层SAPO-34

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-11 DOI: 10.1002/cmtd.202400027

Dr. Xuefeng Shen, Dr. Jiajia Ding, Dr. Yingchun Ye, Prof. Dr. Hongxing Liu, Prof. Dr. Zaiku Xie

引用次数: 0

Cover Picture: Video Documented Upscaled Synthesis of Salts of the Parent Carbaborate Ion [CB11H12]−, its Undecafluorinated Form [CHB11F11]− and Useful Starting Materials for its Introduction (Chem. Methods 11/2024) 封面图片：通过视频记录硼酸根离子[CB11H12]-母体、其未十氟化形式[CHB11F11]-的盐类及其有用起始材料的放大合成（化学方法 11/2024）

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-11 DOI: 10.1002/cmtd.202481101

Jan Kulenkampff, Christian Armbruster, Johanna Drolshagen, Celine Regnat, Tina Wienold, Luisa Spari, Jana Fix, Tabea Sterbak, Dr. Harald Scherer, Prof. Dr. Ingo Krossing

{"title":"Cover Picture: Video Documented Upscaled Synthesis of Salts of the Parent Carbaborate Ion [CB11H12]−, its Undecafluorinated Form [CHB11F11]− and Useful Starting Materials for its Introduction (Chem. Methods 11/2024)","authors":"Jan Kulenkampff, Christian Armbruster, Johanna Drolshagen, Celine Regnat, Tina Wienold, Luisa Spari, Jana Fix, Tabea Sterbak, Dr. Harald Scherer, Prof. Dr. Ingo Krossing","doi":"10.1002/cmtd.202481101","DOIUrl":"10.1002/cmtd.202481101","url":null,"abstract":"The Front Cover shows the molecular structure of the undecafluorinated carbaborate anion [CHB11F11]−, as well as its precursor [CB11H12]− and the starting material [BH4]−. Detailed synthetic protocols for the synthesis of [CB11H12]− and [CHB11F11]− in large scales are provided by Ingo Krossing and co-workers in their Research Article. To facilitate the reproduction of the preparation of these compounds, the synthesis has been filmed and instructive videos are provided with the publication. Starting from the [CHB11F11]− anion, the authors tested its chemical properties and synthesized its trityl ([Ph3C]+) as well as its silver salt ([Ag(odfb)2]+) and used them for a representative hydrosilylation reaction, as well as the oxidation of ferrocene and the ‘magic blue’ amine N(4-C6H4Br)3. More information can be found in the Research Article by I. Krossing and co-workers (DOI: 10.1002/cmtd.202400011).\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":"4 11","pages":""},"PeriodicalIF":3.6,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202481101","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665965","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