Progress in Nuclear Magnetic Resonance Spectroscopy最新文献_第2页

Controlling NMR spin systems for quantum computation 为量子计算控制核磁共振自旋系统

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-02-09 DOI: 10.1016/j.pnmrs.2024.02.002

Jonathan A. Jones

引用次数: 0

Studying protein stability in crowded environments by NMR 利用核磁共振研究拥挤环境中的蛋白质稳定性

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-02-08 DOI: 10.1016/j.pnmrs.2024.01.001

Guohua Xu, Kai Cheng, Maili Liu, Conggang Li

引用次数: 0

Advanced solid-state NMR spectroscopy and its applications in zeolite chemistry 先进固体核磁共振光谱及其在沸石化学中的应用

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2023-11-22 DOI: 10.1016/j.pnmrs.2023.11.001

Mingji Zheng , Yueying Chu , Qiang Wang , Yongxiang Wang , Jun Xu , Feng Deng

{"title":"Advanced solid-state NMR spectroscopy and its applications in zeolite chemistry","authors":"Mingji Zheng , Yueying Chu , Qiang Wang , Yongxiang Wang , Jun Xu , Feng Deng","doi":"10.1016/j.pnmrs.2023.11.001","DOIUrl":"10.1016/j.pnmrs.2023.11.001","url":null,"abstract":"<div><p>Solid-state NMR spectroscopy (ssNMR) can provide details about the structure, host–guest/guest–guest interactions and dynamic behavior of materials at atomic length scales. A crucial use of ssNMR is for the characterization of zeolite catalysts that are extensively employed in industrial catalytic processes. This review aims to spotlight the recent advancements in ssNMR spectroscopy and its application to zeolite chemistry. We first review the current ssNMR methods and techniques that are relevant to characterize zeolite catalysts, including advanced multinuclear and multidimensional experiments, <em>in situ</em> NMR techniques and hyperpolarization methods. Of these, the methodology development on half-integer quadrupolar nuclei is emphasized, which represent about two-thirds of stable NMR-active nuclei and are widely present in catalytic materials. Subsequently, we introduce the recent progress in understanding zeolite chemistry with the aid of these ssNMR methods and techniques, with a specific focus on the investigation of zeolite framework structures, zeolite crystallization mechanisms, surface active/acidic sites, host–guest/guest–guest interactions, and catalytic reaction mechanisms.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"140 ","pages":"Pages 1-41"},"PeriodicalIF":6.1,"publicationDate":"2023-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0079656523000237/pdfft?md5=30fe7d3a5de7e5c58cd892828ac7c957&pid=1-s2.0-S0079656523000237-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138437332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Micron-scale magnetic resonance imaging based on low temperatures and dynamic nuclear polarization 基于低温和动态核极化的微米级磁共振成像

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2023-11-01 DOI: 10.1016/j.pnmrs.2023.10.001

Robert Tycko

引用次数: 0

Fingerprinting and profiling in metabolomics of biosamples 生物样品代谢组学中的指纹图谱和图谱

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2023-11-01 DOI: 10.1016/j.pnmrs.2023.10.002

Veronica Ghini , Gaia Meoni , Alessia Vignoli , Francesca Di Cesare , Leonardo Tenori , Paola Turano , Claudio Luchinat

{"title":"Fingerprinting and profiling in metabolomics of biosamples","authors":"Veronica Ghini , Gaia Meoni , Alessia Vignoli , Francesca Di Cesare , Leonardo Tenori , Paola Turano , Claudio Luchinat","doi":"10.1016/j.pnmrs.2023.10.002","DOIUrl":"10.1016/j.pnmrs.2023.10.002","url":null,"abstract":"<div><p>This review focuses on metabolomics from an NMR point of view. It attempts to cover the broad scope of metabolomics and describes the NMR experiments that are most suitable for each sample type. It is addressed not only to NMR specialists, but to all researchers who wish to approach metabolomics with a clear idea of what they wish to achieve but not necessarily with a deep knowledge of NMR. For this reason, some technical parts may seem a bit naïve to the experts. The review starts by describing standard metabolomics procedures, which imply the use of a dedicated 600 MHz instrument and of four properly standardized 1D experiments. Standardization is a must if one wants to directly compare NMR results obtained in different labs. A brief mention is also made of standardized pre-analytical procedures, which are even more essential. Attention is paid to the distinction between fingerprinting and profiling, and the advantages and disadvantages of fingerprinting are clarified. This aspect is often not fully appreciated. Then profiling, and the associated problems of signal assignment and quantitation, are discussed. We also describe less conventional approaches, such as the use of different magnetic fields, the use of signal enhancement techniques to increase sensitivity, and the potential of field-shuttling NMR. A few examples of biomedical applications are also given, again with the focus on NMR techniques that are most suitable to achieve each particular goal, including a description of the most common heteronuclear experiments. Finally, the growing applications of metabolomics to foodstuffs are described.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"138 ","pages":"Pages 105-135"},"PeriodicalIF":6.1,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71506518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Metal ions based dynamic nuclear polarization: MI-DNP 基于金属离子的动态核极化：MI-DNP

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2023-08-22 DOI: 10.1016/j.pnmrs.2023.08.002

Daniel Jardón-Álvarez, Michal Leskes

{"title":"Metal ions based dynamic nuclear polarization: MI-DNP","authors":"Daniel Jardón-Álvarez, Michal Leskes","doi":"10.1016/j.pnmrs.2023.08.002","DOIUrl":"10.1016/j.pnmrs.2023.08.002","url":null,"abstract":"<div><p>Over the last two decades magic angle spinning dynamic nuclear polarization (MAS DNP) has revolutionized NMR for materials characterization, tackling its main limitation of intrinsically low sensitivity. Progress in theoretical understanding, instrumentation, and sample formulation expanded the range of materials applications and research questions that can benefit from MAS DNP. Currently the most common approach for hyperpolarization under MAS consists in impregnating the sample of interest with a solution containing nitroxide radicals, which upon microwave irradiation serve as exogenous polarizing agents. On the other hand, in metal ion based (MI)-DNP, inorganic materials are doped with paramagnetic metal centres, which then can be used as endogenous polarizing agents. In this work we give an overview of the electron paramagnetic resonance (EPR) concepts required to characterize the metal ions and discuss the expected changes in the NMR response due to the presence of paramagnetic species. We highlight which properties of the electron spins are beneficial for applications as polarizing agents in DNP and how to recognize them, both from the EPR and NMR data. A theoretical description of the main DNP mechanisms is given, employing a quantum mechanical formalism, and these concepts are used to explain the spin dynamics observed in the DNP experiment. In addition, we highlight the main differences between MI-DNP and the more common approaches in MAS DNP, which use organic radicals as exogenous polarizing source. Finally, we review some applications of metal ions as polarizing agents in general and then focus particularly on research questions in materials science that can benefit from MI-DNP.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"138 ","pages":"Pages 70-104"},"PeriodicalIF":6.1,"publicationDate":"2023-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48724745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An overview of Helium-3 NMR: Recent developments and applications 氦-3核磁共振综述:最近的发展和应用

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2023-08-01 DOI: 10.1016/j.pnmrs.2023.08.001

Leonid B. Krivdin

引用次数: 0

Implementation and applications of shaped pulses in EPR 成形脉冲在EPR中的实现与应用

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2023-08-01 DOI: 10.1016/j.pnmrs.2023.04.003

Burkhard Endeward, Matthias Bretschneider, Paul Trenkler, Thomas F. Prisner

{"title":"Implementation and applications of shaped pulses in EPR","authors":"Burkhard Endeward, Matthias Bretschneider, Paul Trenkler, Thomas F. Prisner","doi":"10.1016/j.pnmrs.2023.04.003","DOIUrl":"10.1016/j.pnmrs.2023.04.003","url":null,"abstract":"<div><p>In this review, we describe the application of shaped pulses for EPR spectroscopy. Pulses generated by fast arbitrary waveform generators are mostly used in the field of EPR spectroscopy for broadband (200 MHz-1 GHz) excitation of paramagnetic species. The implementation and optimization of such broadband pulses in existing EPR spectrometers, often designed and optimized for short rectangular microwave pulses, is demanding. Therefore, a major part of this review will describe in detail the implementation, testing and optimization of shaped pulses in existing EPR spectrometers. Additionally, we review applications using such pulses for broadband inversion of longitudinal magnetization as well as for the creation and manipulation of transverse magnetization in the field of dipolar and hyperfine EPR spectroscopy. They demonstrate the great potential of shaped pulses to improve the performance of pulsed EPR experiments. We give a brief theoretical description of shaped pulses and their limitations, especially for adiabatic pulses, most often used in EPR. We believe that this review can on the one hand be of practical use to EPR groups starting to work with such pulses, and on the other hand give readers an overview of the state of the art of shaped pulse applications in EPR spectroscopy.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"136 ","pages":"Pages 61-82"},"PeriodicalIF":6.1,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10269217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Pure shift edited NMR methodologies for the extraction of Homo- and heteronuclear couplings with ultra-high resolution 纯移位编辑核磁共振方法的提取与超高分辨率的同核和异核耦合

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2023-08-01 DOI: 10.1016/j.pnmrs.2023.02.001

Sandeep Kumar Mishra , N. Suryaprakash

{"title":"Pure shift edited NMR methodologies for the extraction of Homo- and heteronuclear couplings with ultra-high resolution","authors":"Sandeep Kumar Mishra , N. Suryaprakash","doi":"10.1016/j.pnmrs.2023.02.001","DOIUrl":"10.1016/j.pnmrs.2023.02.001","url":null,"abstract":"<div><p>The scalar couplings that result in the splitting of the signals in the NMR spectrum arise due to the interaction of the nuclear spins, whereby the spin polarization is transmitted through chemical bonds. The interaction strengths depend <em>inter alia</em> on the number of consecutive chemical bonds intervening between the two interacting spins and on the molecular conformation. The pairwise interaction of many spins in a molecule resulting in a complex spectrum poses a severe challenge to analyse the spectrum and hence the determination of magnitudes and signs of homo- and heteronuclear couplings. The problem is more severe in the analysis of <sup>1</sup>H spectra than the spectra of most of the other nuclei due to the often very small chemical shift dispersion. As a consequence, the straightforward analysis and the accurate extraction of the coupling constants from the <sup>1</sup>H spectrum of a complex spin system continues to remain a challenge, and often may be a formidable task. Over the years, the several pure shift-based one‐dimensional and two‐dimensional methodologies have been developed by workers in the field, which provide broadband homonuclear decoupling of proton spectra, removing the complexity but at the cost of the very informative scalar couplings. To circumvent this problem, several one‐dimensional and two‐dimensional NMR experiments have been developed for the determination of homonuclear and heteronuclear couplings (<em><sup>n</sup>J</em><sub>HX</sub>, where <em>n</em> = 1,2,3) while retaining the high resolution obtained by implementing pure shift strategies. This review attempts to summarize the extensive work reported by a large number of researchers over the years for the accurate determination of homo- and heteronuclear scalar couplings.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"136 ","pages":"Pages 1-60"},"PeriodicalIF":6.1,"publicationDate":"2023-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10269221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Affinity measurement of strong ligands with NMR spectroscopy: Limitations and ways to overcome them 核磁共振波谱法测定强配体的亲和性：局限性和克服方法

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2023-07-18 DOI: 10.1016/j.pnmrs.2023.07.001

Claudio Dalvit , Isabel Gmür , Philip Rößler , Alvar D. Gossert

{"title":"Affinity measurement of strong ligands with NMR spectroscopy: Limitations and ways to overcome them","authors":"Claudio Dalvit , Isabel Gmür , Philip Rößler , Alvar D. Gossert","doi":"10.1016/j.pnmrs.2023.07.001","DOIUrl":"10.1016/j.pnmrs.2023.07.001","url":null,"abstract":"<div><p>NMR spectroscopy is currently extensively used in binding assays for hit identification, but its use in dissociation constant determination is more limited when compared to other biophysical techniques, in particular for tight binders. Although NMR is quite suitable for measuring the binding strength of weak to medium affinity ligands with dissociation constant K<sub>D</sub> > 1 μM, it has some limitations in the determination of the binding strength of tight binders (K<sub>D</sub> < 1 μM). A theoretical analysis of the binding affinity determination of strong ligands using different types of NMR experiments is provided and practical guidelines are given for overcoming the limitations and for the proper set-up of the experiments. Some approaches require reagents with unique properties or highly specialized equipment, while others can be applied quite generally. We describe all approaches in detail, but give higher emphasis to the more general methods, like competition experiments, where we include actual experimental data and discuss the practical aspects.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"138 ","pages":"Pages 52-69"},"PeriodicalIF":6.1,"publicationDate":"2023-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47965886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0