Chemistry methods : new approaches to solving problems in chemistry最新文献

Cover Picture: All-in-One Portable Electrochemical Strips for Drug Release, Delivery and Monitoring (Chem. Methods 2/2025)

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-02-10 DOI: 10.1002/cmtd.202580201

Sima Singh, Mohga Khater, Ada Raucci, Ovidio Catanzano, Fabiana Quaglia, Stefano Cinti

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All-in-One Portable Electrochemical Strips for Drug Release, Delivery and Monitoring

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-17 DOI: 10.1002/cmtd.202400079

Sima Singh, Mohga Khater, Ada Raucci, Ovidio Catanzano, Fabiana Quaglia, Stefano Cinti

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Cover Picture: Quantifying the Site Heterogeneities of Non-Uniform Catalysts Using QuantEXAFS (Chem. Methods 1/2025)

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-10 DOI: 10.1002/cmtd.202580101

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

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Automated One-Pot Library Synthesis with Aldehydes as Radical Precursors

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-12-20 DOI: 10.1002/cmtd.202400029

Adrián Luguera Ruiz, Brenda Pijper, Maria Lourdes Linares, Santiago Cañellas, Stefano Protti, Maurizio Fagnoni, Jesús Alcázar

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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 6.1

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

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Salt/Co-Crystal Discrimination Made Easy by 17O Solid-State NMR

IF 6.1

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":"https://doi.org/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":6.1,"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

IF 6.1

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

IF 6.1

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":"https://doi.org/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":6.1,"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 6.1

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

{"title":"In situ X-Ray Powder Diffraction Investigation on the Development of Zeolite-Templated Carbons in FAU Zeolite","authors":"Dr. Thibaud Aumond, Dr. Martin Esteves, Dr. Cristian Mocuta, Dr. Isabelle Batonneau-Gener, Dr. Julien Haines, Dr. Ricardo Faccio, Dr. Alexander Sachse","doi":"10.1002/cmtd.202400018","DOIUrl":"https://doi.org/10.1002/cmtd.202400018","url":null,"abstract":"A time resolved in situ X-ray powder diffraction study using synchrotron radiation allowed for describing the evolution of the zeolite FAU structure during the development of a zeolite-templated carbon (ZTC) in its porous voids. During the ZTC formation the intensity decrease of most zeolite reflections and the simultaneous rise in intensity of the 222 reflection (of null intensity in the pristine zeolite) was observed. Full pattern profile fitting by Rietveld refinement allowed for achieving a detailed description of the underlying chemistry, with coincident pore filling with carbon atoms in specific positions and framework distortion. Monitoring the intensity profiles of the 222 reflection allowed assessment of the energetics of the ZTC formation. Our results contribute to a better understanding of the phenomena involved on the atomic scale in ZTC synthesis.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 12","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400018","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142861565","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

Determination of Sugar Concentrations in Aqueous Solution Using Multivariate Predictions Based on 1H-NMR Spectroscopy

IF 6.1

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":"https://doi.org/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":6.1,"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