Chemistry methods : new approaches to solving problems in chemistry最新文献_第2页

Sequential Polymerization of Nitrogen at High Pressures 高压下氮气的序贯聚合

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-04-26 DOI: 10.1002/cmtd.202400074

Huawei Chen, Mohammad F. Mahmood, Alexander F. Goncharov

引用次数: 0

Deciphering Important Metabolic Pathways through Reaction Pair Prediction with a Siamese Transformer Network 通过暹罗变压器网络的反应对预测来破译重要的代谢途径

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-04-22 DOI: 10.1002/cmtd.202400064

Han Bao, Xinxin Wang, Jinhui Zhao, Bin Wang, Xinjie Zhao, Chunxia Zhao, Xin Lu, Guowang Xu

{"title":"Deciphering Important Metabolic Pathways through Reaction Pair Prediction with a Siamese Transformer Network","authors":"Han Bao, Xinxin Wang, Jinhui Zhao, Bin Wang, Xinjie Zhao, Chunxia Zhao, Xin Lu, Guowang Xu","doi":"10.1002/cmtd.202400064","DOIUrl":"https://doi.org/10.1002/cmtd.202400064","url":null,"abstract":"Important pathway identification is essential for unraveling biological mechanisms in functional metabolomics. However, current pathway enrichment is often biased toward well-characterized pathways due to low annotation rates in untargeted metabolomics and incomplete pathway coverage. It leads to potential misinterpretation of metabolomics data. Herein, Siamese transformer reaction pair (STRP) prediction, an approach for important pathway exploration in metabolomics, is introduced. STRP leverages a weight-sharing Siamese network and a multihead attention Transformer encoder to predict metabolic reaction pairs, utilizing molecular fingerprints derived from either known metabolites or tandem mass spectra of unannotated metabolic features. Pathway labels are then deduced for metabolic features from known pathway metabolites within the reaction pairs. STRP can achieve crossvalidation metrics of 98.10%/98.13% accuracy, 97.98%/98.01% precision, 97.94%/97.97% recall, 97.96%/97.99% F1 score, and 99.56%/99.57% area under the receiver operating characteristic curve of spectral pairs in ESI+/ESI− modes. It is applied to metabolomics datasets from prostate cancer and diabetic retinopathy. STRP successfully identifies and interprets important metabolic pathways, demonstrating its robust utility for important pathway identification. Besides, STRP-based molecular network showcases potential application in metabolome annotation. This approach reveals a significant advancement in leveraging high-resolution mass spectrometry-based metabolomics data, with the potential to transform understanding of complex biological processes.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 6","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400064","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144214232","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

X-Ray Absorption Studies of Local Structure of Dilute Ionic Species in Molten Salts 熔盐中稀离子局部结构的x射线吸收研究

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-04-15 DOI: 10.1002/cmtd.202400097

Kaifeng Zheng, Nirmalendu Patra, Nicholas Marcella, Alexander S. Ivanov, James F. Wishart, Alejandro R. Ballesteros, Ruchi Gakhar, Sheng Dai, Santanu Roy, Vyacheslav Bryantsev, Simerjeet K. Gill, Anatoly I. Frenkel

{"title":"X-Ray Absorption Studies of Local Structure of Dilute Ionic Species in Molten Salts","authors":"Kaifeng Zheng, Nirmalendu Patra, Nicholas Marcella, Alexander S. Ivanov, James F. Wishart, Alejandro R. Ballesteros, Ruchi Gakhar, Sheng Dai, Santanu Roy, Vyacheslav Bryantsev, Simerjeet K. Gill, Anatoly I. Frenkel","doi":"10.1002/cmtd.202400097","DOIUrl":"https://doi.org/10.1002/cmtd.202400097","url":null,"abstract":"Molten salts are crucial materials with exceptional properties that make them suitable for applications such as heat transfer media, coolants, and liquid fuels in molten salt nuclear reactors and the concentrated solar power industry. Understanding their properties requires unraveling the intricate mysteries of their structure. To achieve this, advanced characterization tools are essential. Among various techniques, X-ray absorption fine structure (XAFS) stands out as a versatile method capable of studying the structure of molten salts under in situ conditions. This review highlights recent advancements in the application of XAFS for investigating the local structure of molten salts, discusses its limitations and potential improvements, and explores complementary approaches such as simulations, machine learning, and correlative experimental methods.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 7","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400097","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144615166","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: Zeolite–Water Chemistry: Characterization Methods to Unveil Zeolite Structure (Chem. Methods 4/2025) 封面图片：沸石-水化学：揭示沸石结构的表征方法（化学）。方法4/2025)

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-04-08 DOI: 10.1002/cmtd.202580401

José Nuno Almeida, Lu Song, Sohrab Askarli, Sang-Ho Chung, Javier Ruiz-Martínez

引用次数: 0

Modification Strategies for Enhancing the Performance of Lithium Manganese Iron Phosphate Cathodes in Lithium-Ion Batteries 提高锂离子电池中磷酸铁锰锂负极性能的改性策略

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-04-07 DOI: 10.1002/cmtd.202400065

Zijian Qiu, Quanyan Man, Yongbiao Mu, Huicun Gu, Zhiyu Zou, Meisheng Han, Lin Zeng

{"title":"Modification Strategies for Enhancing the Performance of Lithium Manganese Iron Phosphate Cathodes in Lithium-Ion Batteries","authors":"Zijian Qiu, Quanyan Man, Yongbiao Mu, Huicun Gu, Zhiyu Zou, Meisheng Han, Lin Zeng","doi":"10.1002/cmtd.202400065","DOIUrl":"https://doi.org/10.1002/cmtd.202400065","url":null,"abstract":"In recent years, lithium manganese iron phosphate (LiMnxFe1–xPO4, LMFP) has attracted considerable interest, primarily because of its high energy density, remarkable thermal stability, and relatively low manufacturing costs, thus positioning it as a highly promising contender for the next generation of lithium-ion battery cathodes. However, low electronic conductivity and ionic diffusion rate of LMFP hinder its ability in rapid charging applications. Currently, systematic reviews on this topic are still relatively scarce, and thus the aim of this review is to offer a thorough summary of the advancements in research concerning LMFP cathode materials. This review focuses on the structural and performance characteristics of LMFP, along with the effects of various modification strategies on its electrochemical performance. An in-depth analysis is conducted on exotic element doping, surface coating, and material nanostructuring, with a focus on their mechanisms for improving the electrochemical characteristics of LMFP. In conclusion, the review outlines potential future development directions for LMFP in the realms of interface engineering and structural design. This review aims to provide valuable perspectives into the research and innovation of LMFP materials, promote the advancement of high-performance, low-cost LMFP cathode materials, and ultimately advance the technology and commercial applications of lithium-ion batteries.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 6","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400065","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144213909","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

Charge-Assisted Hydrogen-Bonded Organic Frameworks: From Crystal Engineering to Multifunctional Materials 电荷辅助氢键有机框架：从晶体工程到多功能材料

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-04-03 DOI: 10.1002/cmtd.202400082

Xian-Xian Xiao, Kai Zheng, Hao-Ran Yu, Fang-Di Dong, Ding-Yi Hu, Rui-Biao Lin

{"title":"Charge-Assisted Hydrogen-Bonded Organic Frameworks: From Crystal Engineering to Multifunctional Materials","authors":"Xian-Xian Xiao, Kai Zheng, Hao-Ran Yu, Fang-Di Dong, Ding-Yi Hu, Rui-Biao Lin","doi":"10.1002/cmtd.202400082","DOIUrl":"https://doi.org/10.1002/cmtd.202400082","url":null,"abstract":"Crystalline porous materials formed through intermolecular interactions such as hydrogen bonding interactions and van der Waals forces are known as hydrogen-bonded organic frameworks (HOFs). As a type of HOFs, charge-assisted HOFs are composed of organic acids and bases jointly interacted through hydrogen bonding and electrostatic interactions. Charge-assisted HOFs show the advantages of high crystallinity, ease of processing, recyclability, and low toxicity. Moreover, the introduction of additional electrostatic interactions can enhance the binding energy of hydrogen bonds, which not only improves the stability of the framework but also endows the channels with unique charge-separation characteristics. This review highlights the important factors affecting the design and synthesis of charge-assisted HOFs, including the acidity and basicity of monomers, solvent effects, and the role of topology in guiding the design. Additionally, it briefly introduces the applications of charge-assisted HOFs in the fields of negative linear compressibility, proton conduction, atmospheric water harvesting, gas adsorption and separation, molecular rotors, optics, and biological applications. The challenges and future prospects in the design and synthesis of charge-assisted HOFs are also explored.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 7","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400082","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144615290","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

Zeolite–Water Chemistry: Characterization Methods to Unveil Zeolite Structure 沸石-水化学：揭示沸石结构的表征方法

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-03-24 DOI: 10.1002/cmtd.202400076

José Nuno Almeida, Lu Song, Sohrab Askarli, Sang-Ho Chung, Javier Ruiz-Martínez

{"title":"Zeolite–Water Chemistry: Characterization Methods to Unveil Zeolite Structure","authors":"José Nuno Almeida, Lu Song, Sohrab Askarli, Sang-Ho Chung, Javier Ruiz-Martínez","doi":"10.1002/cmtd.202400076","DOIUrl":"https://doi.org/10.1002/cmtd.202400076","url":null,"abstract":"This review provides comprehensive aspects of the interaction of water with zeolites, focusing on its influence on the structural and catalytic properties of zeolites. It details how water can alter zeolite acidity by forming hydrogen bonding or hydronium ions through different modes of water in zeolite topologies. Moreover, it summarizes the risks of zeolite stability loss via hydrolysis of Si−O−T bonds to influence the stability, structure, and catalytic reactivity of zeolites. To address water interference, various strategies for water removal from zeolite frameworks are reviewed and proposed from the structural perspective of the zeolites. By combining advanced in-situ techniques, FTIR and solid-state NMR have proven effective in providing atomic-level insights, as they eliminate the masking effects of water to enable precise characterization of the zeolite framework. This work underscores the importance of these methods in minimizing the influence of water, enhancing the reliability of zeolite characterization for catalytic applications, and providing insights into recent advancements, challenges, and future directions in the related fields.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 4","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400076","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793347","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

Method-Induced Isomerism and Concentration Mediated Isolation of Two (Cu14 and Cu41) Atomically Precise Copper Nanoclusters 两种（Cu14和Cu41）原子精密铜纳米团簇的方法诱导异构和浓度介导分离

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-03-21 DOI: 10.1002/cmtd.202400031

Abdul Mannan Butt, Abhijit Nag, Praveen B. Managutti, Sharmarke Mohamed, Faisal AlMarzooqi, Ahsanulhaq Qurashi

{"title":"Method-Induced Isomerism and Concentration Mediated Isolation of Two (Cu14 and Cu41) Atomically Precise Copper Nanoclusters","authors":"Abdul Mannan Butt, Abhijit Nag, Praveen B. Managutti, Sharmarke Mohamed, Faisal AlMarzooqi, Ahsanulhaq Qurashi","doi":"10.1002/cmtd.202400031","DOIUrl":"https://doi.org/10.1002/cmtd.202400031","url":null,"abstract":"Ligand-protected atomically precise metal nanoclusters (MNCs) have attracted peculiar interest not only for their distinct molecular structure but also for their unique physiochemical properties, providing an ideal platform for developing structure-activity correlation at the atomic level. In this work, we have presented the isolation of two nanoclusters (NCs) [Cu14H10(DMBT)3(PPh3)8][BF4] (Cu14) and [Cu41H21Cl8(DMBT)12(PPh3)6] (Cu41) [DMBT=2,4-dimethylbenzenethiol and PPh3=Triphenylphosphine] upon manipulating the concentration of thiol ligand. A correlation between thiolate ligand's concentration and product selectivity was noticed. Further, the presence of R and S isomerism was observed in Cu14 unit cell. Single Crystal X-ray Diffraction (SC-XRD) data revealed that Cu14 crystallized in the cubic space group Pa-3, while Cu41 in hexagonal space group P63/m. The crystal structure of Cu14 and Cu41 NCs were supported using high resolution electrospray mass spectrometry (ESI MS) and other spectroscopic approaches. We believe this study will serve as a guide for controllable synthesis of MNCs.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 4","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400031","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793809","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

Monitoring Nanostructural Dynamics During the Electrochemical Growth of Metal Hydroxide Thin Films by in-situ Small-Angle X-Ray Scattering 原位小角x射线散射监测金属氢氧化物薄膜电化学生长过程中的纳米结构动力学

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-03-21 DOI: 10.1002/cmtd.202400069

Jonas Schwan, Dr. Sabine Rosenfeldt, Prof. Anna S. Schenk

{"title":"Monitoring Nanostructural Dynamics During the Electrochemical Growth of Metal Hydroxide Thin Films by in-situ Small-Angle X-Ray Scattering","authors":"Jonas Schwan, Dr. Sabine Rosenfeldt, Prof. Anna S. Schenk","doi":"10.1002/cmtd.202400069","DOIUrl":"https://doi.org/10.1002/cmtd.202400069","url":null,"abstract":"Understanding structural dynamics on the nanoscale is essential for progress in current research areas such as catalysis, energy storage, and nanotechnology. In this study, we introduce an in-house electrochemical flow cell for real-time small-angle X-ray scattering (SAXS) experiments to monitor cobalt hydroxide (Co(OH)2) electrocrystallization under controlled conditions. Co(OH)2 films were produced via cathodic electrochemical deposition (CED) from a Co(NO3)2 solution. SAXS data, complemented by electron microscopy and spectroscopy, reveal the formation of nanoscale Co(OH)2 platelets with an average thickness of ~13 nm and a lateral size of ~600 nm. Time-resolved in-situ SAXS tracks the steady growth of these platelets, from 7.8 nm to 15.7 nm thickness over 120 min. In addition, SAXS measurements demonstrate the influence of citrate ligands, which initially suppress platelet formation and stabilize spherical nanostructures. As citrate depletes in the electrolyte, platelets begin to form, indicating a dynamic shift in crystallization mechanism. By employing in-situ SAXS, we successfully monitor the temporal evolution of nanoscale structures, offering insights into the mechanisms governing crystallization under electrochemically controlled conditions. These findings underscore the versatility of in-house SAXS setups for real-time analysis of material formation and growth processes, with implications for tailoring the synthetic parameters towards materials with dedicated nanostructures for various technological applications.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 7","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400069","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144615497","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

Revealing the Mechanism and Kinetics of Fe5C2 Formation From Ferrous Oxalate under CO2 Fischer-Tropsch Conditions Using Time-Resolved In Situ X-Ray Absorption Spectroscopy

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-03-16 DOI: 10.1002/cmtd.202400058

Dr. Elizaveta A. Fedorova, Dr. Aleksandr Fedorov, Dr. Dmitry E. Doronkin, Dr. David Linke, Dr. Christoph Kubis, Prof. Dr. Angelika Brückner, Prof. Dr. Evgenii V. Kondratenko

{"title":"Revealing the Mechanism and Kinetics of Fe5C2 Formation From Ferrous Oxalate under CO2 Fischer-Tropsch Conditions Using Time-Resolved In Situ X-Ray Absorption Spectroscopy","authors":"Dr. Elizaveta A. Fedorova, Dr. Aleksandr Fedorov, Dr. Dmitry E. Doronkin, Dr. David Linke, Dr. Christoph Kubis, Prof. Dr. Angelika Brückner, Prof. Dr. Evgenii V. Kondratenko","doi":"10.1002/cmtd.202400058","DOIUrl":"https://doi.org/10.1002/cmtd.202400058","url":null,"abstract":"The fundamentals of in situ formation of iron carbides are required for the tailored design of Fe-based catalysts for the efficient conversion of CO2 to higher hydrocarbons. Herein, time-resolved in situ X-ray absorption spectroscopy has been used to elucidate the mechanism of the formation of Fe5C2 from ferrous oxalate (FeC2O4) at 350 °C using a H2/CO=3 reaction feed. Regardless of the kind of alkali metal promoter and reaction pressure (1 or 7.5 bar), FeC2O4 is first decomposed to FeO followed by the conversion of the latter to Fe5C2. Further insights into the above transformations were derived by kinetic analysis using a Johnson–Mehl–Avrami–Erofeev–Kolmogorov model and kinetics-constrained neural ordinary differential equations method. Both approaches revealed that the formation of FeO at 1 bar follows a nucleation mechanism, while a diffusion mechanism has a higher contribution at 7.5 bar. The latter mechanism is valid for the conversion of FeO to Fe5C2 at both pressures. Alkali metal promoters were found to accelerate the rate of Fe5C2 formation. This rate decreases with increasing total pressure due to the stabilization of FeO.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 5","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400058","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143944820","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