Progress in Nuclear Magnetic Resonance Spectroscopy最新文献

Deep learning and its applications in nuclear magnetic resonance spectroscopy 深度学习及其在核磁共振波谱学中的应用

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-01-17 DOI: 10.1016/j.pnmrs.2024.101556

Yao Luo, Xiaoxu Zheng, Mengjie Qiu, Yaoping Gou, Zhengxian Yang, Xiaobo Qu, Zhong Chen, Yanqin Lin

引用次数: 0

Nonlinear effects in magnetic resonance localized spectroscopy and images

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-01-17 DOI: 10.1016/j.pnmrs.2025.101557

Dan Eugen Demco , Ana-Maria Oros-Peusquens , Nadim Jon Shah

{"title":"Nonlinear effects in magnetic resonance localized spectroscopy and images","authors":"Dan Eugen Demco , Ana-Maria Oros-Peusquens , Nadim Jon Shah","doi":"10.1016/j.pnmrs.2025.101557","DOIUrl":"10.1016/j.pnmrs.2025.101557","url":null,"abstract":"<div><div>The nonlinear effects associated with intermolecular multiple-quantum coherences (iMQCs) that are present in magnetic resonance imaging (MRI), localized spectroscopy (MRS), and spatially resolved thermometry of biological tissues are reviewed. These nonlinear effects occur especially for samples with a high concentration of resonant nuclei, at ultra-high magnetic fields or under hyperpolarization conditions. The classical Bloch equations and approaches based on quantum mechanical density operator evolution were employed for description of nonlinear effects on the spin system response in the presence of distant (long-range) dipolar field in samples containing high molecular mobility like liquids. The multiple spin echoes that appear in the presence of dipolar demagnetization fields in the presence of homogenous and heterogenous spin interactions and their applications are also discussed. One emphasis of the review is on the excitation, evolution, and detection of intermolecular zero-quantum coherences (iZQCs) and intermolecular double-quantum coherences (iDQCs) in the presence of correlated field gradients that represent the basis for CRAZED pulse sequences (<em>Warren et al. Science 262 (1993) 2005</em>–<em>2009</em>). The physics behind these methods employed for magnetically equivalent and non-equivalent spins, <em>J</em>-coupled spin, in homonuclear and heteronuclear systems is discussed. The principles of magnetic resonance localized spectroscopy and imaging applications for brain investigations to reduce the effect of inhomogeneous magnetic fields and to increase the image resolution is reviewed. The physics related to the used of CRAZED methods to produce fundamentally different contrast than does conventional imaging is also addressed. Collective effects in the presence of strong nuclear magnetization that can affect MRI and MRS results such as spectral clustering and spin turbulence are summarized.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"146 ","pages":"Article 101557"},"PeriodicalIF":7.3,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143072398","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

Hyperpolarised benchtop NMR spectroscopy for analytical applications 用于分析应用的超极化台式 NMR 光谱仪

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-11-01 DOI: 10.1016/j.pnmrs.2024.10.001

Ana I. Silva Terra, Daniel A. Taylor, Meghan E. Halse

{"title":"Hyperpolarised benchtop NMR spectroscopy for analytical applications","authors":"Ana I. Silva Terra, Daniel A. Taylor, Meghan E. Halse","doi":"10.1016/j.pnmrs.2024.10.001","DOIUrl":"10.1016/j.pnmrs.2024.10.001","url":null,"abstract":"<div><div>Benchtop NMR spectrometers, with moderate magnetic field strengths (<span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>=</mo><mn>1</mn><mo>−</mo><mn>2</mn><mo>.</mo><mn>4</mn><mspace></mspace><mi>T</mi></mrow></math></span>) and sub-ppm chemical shift resolution, are an affordable and portable alternative to standard laboratory NMR (<span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>0</mn></mrow></msub><mo>≥</mo><mn>7</mn><mspace></mspace><mi>T</mi></mrow></math></span>). However, in moving to lower magnetic field instruments, sensitivity and chemical shift resolution are significantly reduced. The sensitivity limitation can be overcome by using hyperpolarisation to boost benchtop NMR signals by orders of magnitude. Of the wide range of hyperpolarisation methods currently available, dynamic nuclear polarisation (DNP), <em>para</em>hydrogen-induced polarisation (PHIP) and photochemically-induced dynamic nuclear polarisation (photo-CIDNP) have, to date, shown the most promise for integration with benchtop NMR for analytical applications. In this review we provide a summary of the theory of each of these techniques and discuss examples of how they have been integrated with benchtop NMR detection. Progress towards the use of hyperpolarised benchtop NMR for analytical applications, ranging from reaction monitoring to probing biomolecular interactions, is discussed, along with perspectives for the future.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"144 ","pages":"Pages 153-178"},"PeriodicalIF":7.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142560625","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

NMR investigations of glycan conformation, dynamics, and interactions 对聚糖构象、动力学和相互作用的核磁共振研究

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-10-12 DOI: 10.1016/j.pnmrs.2024.10.002

Jesús Angulo , Ana Ardá , Sara Bertuzzi , Angeles Canales , June Ereño-Orbea , Ana Gimeno , Marcos Gomez-Redondo , Juan C. Muñoz-García , Paola Oquist , Serena Monaco , Ana Poveda , Luca Unione , Jesús Jiménez-Barbero

{"title":"NMR investigations of glycan conformation, dynamics, and interactions","authors":"Jesús Angulo , Ana Ardá , Sara Bertuzzi , Angeles Canales , June Ereño-Orbea , Ana Gimeno , Marcos Gomez-Redondo , Juan C. Muñoz-García , Paola Oquist , Serena Monaco , Ana Poveda , Luca Unione , Jesús Jiménez-Barbero","doi":"10.1016/j.pnmrs.2024.10.002","DOIUrl":"10.1016/j.pnmrs.2024.10.002","url":null,"abstract":"<div><div>Glycans are ubiquitous in nature, decorating our cells and serving as the initial points of contact with any visiting entities. These glycan interactions are fundamental to host-pathogen recognition and are related to various diseases, including inflammation and cancer. Therefore, understanding the conformations and dynamics of glycans, as well as the key features that regulate their interactions with proteins, is crucial for designing new therapeutics. Due to the intrinsic flexibility of glycans, NMR is an essential tool for unravelling these properties. In this review, we describe the key NMR parameters that can be extracted from the different experiments, and which allow us to deduce the necessary geometry and molecular motion information, with a special emphasis on assessing the internal motions of the glycosidic linkages. We specifically address the NMR peculiarities of various natural glycans, from histo-blood group antigens to glycosaminoglycans, and also consider the special characteristics of their synthetic analogues (glycomimetics). Finally, we discuss the application of NMR protocols to study glycan-related molecular recognition events, both from the carbohydrate and receptor perspectives, including the use of stable isotopes and paramagnetic NMR methods to overcome the inherent degeneracy of glycan chemical shifts.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"144 ","pages":"Pages 97-152"},"PeriodicalIF":7.3,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445504","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

NMR studies of amyloid interactions 淀粉样蛋白相互作用的核磁共振研究

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-07-24 DOI: 10.1016/j.pnmrs.2024.07.001

David A. Middleton

{"title":"NMR studies of amyloid interactions","authors":"David A. Middleton","doi":"10.1016/j.pnmrs.2024.07.001","DOIUrl":"10.1016/j.pnmrs.2024.07.001","url":null,"abstract":"<div><p>Amyloid fibrils are insoluble, fibrous nanostructures that accumulate extracellularly in biological tissue during the progression of several human disorders, including Alzheimer’s disease (AD) and type 2 diabetes. Fibrils are assembled from protein monomers via the transient formation of soluble, cytotoxic oligomers, and have a common molecular architecture consisting of a spinal core of hydrogen-bonded protein β-strands. For the past 25 years, NMR spectroscopy has been at the forefront of research into the structure and assembly mechanisms of amyloid aggregates. Until the recent boom in fibril structure analysis by cryo-electron microscopy, solid-state NMR was unrivalled in its ability to provide atomic-level models of amyloid fibril architecture. Solution-state NMR has also provided complementary information on the early stages in the amyloid assembly mechanism. Now, both NMR modalities are proving to be valuable in unravelling the complex interactions between amyloid species and a diverse range of physiological metal ions, molecules and surfaces that influence the assembly pathway, kinetics, morphology and clearance <em>in vivo</em>. Here, an overview is presented of the main applications of solid-state and solution-state NMR for studying the interactions between amyloid proteins and biomembranes, glycosaminoglycan polysaccharides, metal ions, polyphenols, synthetic therapeutics and diagnostics. Key NMR methodology is reviewed along with examples of how to overcome the challenges of detecting interactions with aggregating proteins. The review heralds this new role for NMR in providing a comprehensive and pathologically-relevant view of the interactions between protein and non-protein components of amyloid. Coverage of both solid- and solution-state NMR methods and applications herein will be informative and valuable to the broad communities that are interested in amyloid proteins.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"144 ","pages":"Pages 63-96"},"PeriodicalIF":7.3,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141840184","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

The utility of small nutation angle 1H pulses for NMR studies of methyl-containing side-chain dynamics in proteins 小倾角 1H 脉冲在蛋白质含甲基侧链动态核磁共振研究中的应用

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-06-06 DOI: 10.1016/j.pnmrs.2024.05.004

Vitali Tugarinov, G. Marius Clore

{"title":"The utility of small nutation angle 1H pulses for NMR studies of methyl-containing side-chain dynamics in proteins","authors":"Vitali Tugarinov, G. Marius Clore","doi":"10.1016/j.pnmrs.2024.05.004","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2024.05.004","url":null,"abstract":"<div><p>We describe the utility of small nutation angle (acute; <90°) <sup>1</sup>H radiofrequency pulses for efficient manipulation of magnetization in selectively [<sup>13</sup>CH<sub>3</sub>]-labeled methyl groups of otherwise deuterated proteins. Focusing primarily on NMR applications that target either fast (pico-to-nanosecond) motions of the methyl group three-fold rotation axis, or slow (micro-to-millisecond) processes associated with chemical exchange, we show that significant simplification of the <sup>13</sup>CH<sub>3</sub> spin-system and, as a consequence, of NMR pulse schemes, may be achieved in certain cases by the proper choice of the flip-angle of the <sup>1</sup>H acute-angle pulse. In other instances, appropriate adjustment of acute-angle <sup>1</sup>H pulses permits optimization of the sensitivity of NMR experiments. The results of acute-angle pulse based NMR experiments are validated by comparison with well-established NMR techniques for the characterization of fast dynamics of methyl-containing side-chains and chemical exchange processes.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"144 ","pages":"Pages 40-62"},"PeriodicalIF":6.1,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141323698","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

Glutamine: A key player in human metabolism as revealed by hyperpolarized magnetic resonance 谷氨酰胺：超极化磁共振揭示的人体新陈代谢中的关键角色

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-05-31 DOI: 10.1016/j.pnmrs.2024.05.003

Karen Dos Santos , Gildas Bertho , Mathieu Baudin , Nicolas Giraud

{"title":"Glutamine: A key player in human metabolism as revealed by hyperpolarized magnetic resonance","authors":"Karen Dos Santos , Gildas Bertho , Mathieu Baudin , Nicolas Giraud","doi":"10.1016/j.pnmrs.2024.05.003","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2024.05.003","url":null,"abstract":"<div><p>In recent years, there has been remarkable progress in the field of dissolution dynamic nuclear polarization (D-DNP). This method has shown significant potential for enhancing nuclear polarization by over 10,000 times, resulting in a substantial increase in sensitivity. The unprecedented signal enhancements achieved with D-DNP have opened new possibilities for <em>in vitro</em> analysis. This method enables the monitoring of structural and enzymatic kinetics with excellent time resolution at low concentrations. Furthermore, these advances can be straightforwardly translated to <em>in vivo</em> magnetic resonance imaging and magnetic resonance spectroscopy (MRI and MRS) experiments. D-DNP studies have used a range of <sup>13</sup>C labeled molecules to gain deeper insights into the cellular metabolic pathways and disease hallmarks. Over the last 15 years, D-DNP has been used to analyze glutamine, a key player in the cellular metabolism, involved in many diseases including cancer. Glutamine is the most abundant amino acid in blood plasma and the major carrier of nitrogen, and it is converted to glutamate inside the cell, where the latter is the most abundant amino acid. It has been shown that increased glutamine consumption by cells is a hallmark of tumor cancer metabolism. In this review, we first highlight the significance of glutamine in metabolism, providing an in-depth description of its use at the cellular level as well as its specific roles in various organs. Next, we present a comprehensive overview of the principles of D-DNP. Finally, we review the state of the art in D-DNP glutamine analysis and its application in oncology, neurology, and perfusion marker studies.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"144 ","pages":"Pages 15-39"},"PeriodicalIF":6.1,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0079656524000128/pdfft?md5=8bf86ea44244de6298db1efc4910050a&pid=1-s2.0-S0079656524000128-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141250452","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

Magnetic resonance elastography in a nutshell: Tomographic imaging of soft tissue viscoelasticity for detecting and staging disease with a focus on inflammation 磁共振弹性成像简述：软组织粘弹性断层成像，用于检测和分期疾病，重点是炎症

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-05-29 DOI: 10.1016/j.pnmrs.2024.05.002

Tom Meyer , Johannes Castelein , Jakob Schattenfroh , Anna Sophie Morr , Rafaela Vieira da Silva , Heiko Tzschätzsch , Rolf Reiter , Jing Guo , Ingolf Sack

{"title":"Magnetic resonance elastography in a nutshell: Tomographic imaging of soft tissue viscoelasticity for detecting and staging disease with a focus on inflammation","authors":"Tom Meyer , Johannes Castelein , Jakob Schattenfroh , Anna Sophie Morr , Rafaela Vieira da Silva , Heiko Tzschätzsch , Rolf Reiter , Jing Guo , Ingolf Sack","doi":"10.1016/j.pnmrs.2024.05.002","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2024.05.002","url":null,"abstract":"<div><p>Magnetic resonance elastography (MRE) is an emerging clinical imaging modality for characterizing the viscoelastic properties of soft biological tissues. MRE shows great promise in the noninvasive diagnosis of various diseases, especially those associated with soft tissue changes involving the extracellular matrix, cell density, or fluid turnover including altered blood perfusion – all hallmarks of inflammation from early events to cancer development. This review covers the fundamental principles of measuring tissue viscoelasticity by MRE, which are based on the stimulation and encoding of shear waves and their conversion into parameter maps of mechanical properties by inverse problem solutions of the wave equation. Technical challenges posed by real-world biological tissue properties such as viscosity, heterogeneity, anisotropy, and nonlinear elastic behavior of tissues are discussed. Applications of MRE measurement in both humans and animal models are presented, with emphasis on the detection, characterization, and staging of diseases related to the cascade of biomechanical property changes from early to chronic inflammation in the liver and brain. Overall, MRE provides valuable insights into the biophysics of soft tissues for imaging-based detection and staging of inflammation-associated tissue changes.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"144 ","pages":"Pages 1-14"},"PeriodicalIF":6.1,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0079656524000116/pdfft?md5=aa42014ceffd0d654ee28a00528c7937&pid=1-s2.0-S0079656524000116-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141242445","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

Recent developments in materials and applications of triplet dynamic nuclear polarization 三重动态核极化材料与应用的最新发展

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-05-16 DOI: 10.1016/j.pnmrs.2024.05.001

Tomoyuki Hamachi , Nobuhiro Yanai

引用次数: 0

NMR studies of lithium and sodium battery electrolytes 锂和钠电池电解质的核磁共振研究

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2024-02-09 DOI: 10.1016/j.pnmrs.2024.02.001

Nicole Leifer , Doron Aurbach , Steve G. Greenbaum

{"title":"NMR studies of lithium and sodium battery electrolytes","authors":"Nicole Leifer , Doron Aurbach , Steve G. Greenbaum","doi":"10.1016/j.pnmrs.2024.02.001","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2024.02.001","url":null,"abstract":"<div><p>This review focuses on the application of nuclear magnetic resonance (NMR) spectroscopy in the study of lithium and sodium battery electrolytes. Lithium-ion batteries are widely used in electronic devices, electric vehicles, and renewable energy systems due to their high energy density, long cycle life, and low self-discharge rate. The sodium analog is still in the research phase, but has significant potential for future development. In both cases, the electrolyte plays a critical role in the performance and safety of these batteries. NMR spectroscopy provides a non-invasive and non-destructive method for investigating the structure, dynamics, and interactions of the electrolyte components, including the salts, solvents, and additives, at the molecular level. This work attempts to give a nearly comprehensive overview of the ways that NMR spectroscopy, both liquid and solid state, has been used in past and present studies of various electrolyte systems, including liquid, gel, and solid-state electrolytes, and highlights the insights gained from these studies into the fundamental mechanisms of ion transport, electrolyte stability, and electrode-electrolyte interfaces, including interphase formation and surface microstructure growth. Overviews of the NMR methods used and of the materials covered are presented in the first two chapters. The rest of the review is divided into chapters based on the types of electrolyte materials studied, and discusses representative examples of the types of insights that NMR can provide.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"142 ","pages":"Pages 1-54"},"PeriodicalIF":6.1,"publicationDate":"2024-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139744477","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