Progress in Nuclear Magnetic Resonance Spectroscopy最新文献

The structure and orientational order of molecules in nematic liquid crystal phases 向列相液晶中分子的结构和取向顺序

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-07-12 DOI: 10.1016/j.pnmrs.2025.101576

J.W. Emsley

引用次数: 0

NMR insights on multidomain proteins: The case of the SARS-CoV-2 nucleoprotein 多结构域蛋白的核磁共振洞察：以SARS-CoV-2核蛋白为例

IF 6.1 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-07-07 DOI: 10.1016/j.pnmrs.2025.101577

Tessa Bolognesi, Marco Schiavina, Isabella C. Felli, Roberta Pierattelli

{"title":"NMR insights on multidomain proteins: The case of the SARS-CoV-2 nucleoprotein","authors":"Tessa Bolognesi, Marco Schiavina, Isabella C. Felli, Roberta Pierattelli","doi":"10.1016/j.pnmrs.2025.101577","DOIUrl":"https://doi.org/10.1016/j.pnmrs.2025.101577","url":null,"abstract":"Studying multidomain proteins, especially those combining well-folded domains with intrinsically disordered regions (IDRs), requires specific Nuclear Magnetic Resonance (NMR) techniques to address their structural complexity. To illustrate this, we focus here on the nucleocapsid protein from SARS-CoV 2, which includes both structural and disordered regions. We applied a suite of NMR methods, combining ARTINA software for automatic assignment and structure modelling with multi-receiver experiments that simultaneously capture signals from different nuclear spins, increasing both data quality and acquisition efficiency. Studies of signal temperature-dependence and heteronuclear relaxation and secondary structure propensity (SSP) analysis, as well as experiments employing either 1H or 13C detection to achieve simultaneous snapshots of globular and disordered regions, were used to analyse both the isolated N-terminal domain (NTD) and a construct (NTR) comprising the NTD and two flanking highly disordered regions (IDR1, IDR2). This comprehensive approach allowed us to characterize the NTD's structure and to evaluate how the IDRs affect the overall conformation and dynamics, as well as the interaction with RNA. The findings underscore the importance of applying such a combination of tailored NMR techniques for effectively studying multidomain proteins with heterogeneous structural and dynamic properties.","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"27 1","pages":""},"PeriodicalIF":6.1,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144621918","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

Machine learning in NMR spectroscopy 核磁共振波谱中的机器学习

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-07-01 DOI: 10.1016/j.pnmrs.2025.101575

Piotr Klukowski , Roland Riek , Peter Güntert

引用次数: 0

Experience of how to build an MRI machine from scratch 如何从头开始构建核磁共振成像机的经验

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-06-02 DOI: 10.1016/j.pnmrs.2025.101574

Shaoying Huang , José Miguel Algarín , Joseba Alonso , R Anieyrudh , Jose Borreguero , Fabian Bschorr , Paul Cassidy , Wei Ming Choo , David Corcos , Teresa Guallart-Naval , Heng Jing Han , Kay Chioma Igwe , Jacob Kang , Joe Li , Sebastian Littin , Jie Liu , Gonzalo Gabriel Rodriguez , Eddy Solomon , Li-Kuo Tan , Rui Tian , Bernhard Blümich

{"title":"Experience of how to build an MRI machine from scratch","authors":"Shaoying Huang , José Miguel Algarín , Joseba Alonso , R Anieyrudh , Jose Borreguero , Fabian Bschorr , Paul Cassidy , Wei Ming Choo , David Corcos , Teresa Guallart-Naval , Heng Jing Han , Kay Chioma Igwe , Jacob Kang , Joe Li , Sebastian Littin , Jie Liu , Gonzalo Gabriel Rodriguez , Eddy Solomon , Li-Kuo Tan , Rui Tian , Bernhard Blümich","doi":"10.1016/j.pnmrs.2025.101574","DOIUrl":"10.1016/j.pnmrs.2025.101574","url":null,"abstract":"<div><div>Nuclear magnetic resonance instruments are becoming available to the do-it-yourself community, and there is increasing interest in the practical aspects of building a magnetic resonance imaging instrument from scratch. This review is focused on the different steps involved in such an endeavour, the challenges encountered and their solutions; it is based on experience gained at a four-day “hackathon” (named “ezyMRI”) at Singapore University of Technology and Design in spring 2024. One day of this event was devoted to educational lectures and three days to system construction and testing; seventy young researchers from all parts of the world formed six teams focusing respectively on magnet, gradient coil, RF coil, console, system integration, and design, which together produced a working MRI instrument in three days.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"150 ","pages":"Article 101574"},"PeriodicalIF":7.3,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587743","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-based metabolomics: Where are we now and where are we going? 基于核磁共振的代谢组学：我们现在在哪里，我们要去哪里？

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-04-29 DOI: 10.1016/j.pnmrs.2025.101564

G.A. Nagana Gowda , Wentao Zhu , Daniel Raftery

{"title":"NMR-based metabolomics: Where are we now and where are we going?","authors":"G.A. Nagana Gowda , Wentao Zhu , Daniel Raftery","doi":"10.1016/j.pnmrs.2025.101564","DOIUrl":"10.1016/j.pnmrs.2025.101564","url":null,"abstract":"<div><div>The fast-growing field of metabolomics focuses on the analyses of complicated mixtures of small molecules present in biological samples. To date, metabolomics has provided a wealth of information on biological systems and impacted numerous areas of basic and life sciences. A major focus of metabolomics has been on biomedicine with the goal of biomarker discovery, drug discovery and improved mechanistic understanding of the pathogenesis of many human diseases. Analytical methods play a pivotal role in metabolomics, with the two most widely used platforms being nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS). Among their many complementary capabilities, NMR is generally more reproducible and quantitative, whereas MS is more sensitive. Recent technological advances in NMR have resulted in multifaceted developments, including improvements in sensitivity, resolution and speed, along with expanded metabolite identification and quantitation, which together provide exciting potential for future studies. In addition to NMR developments, the combination of NMR with MS provides numerous benefits that are becoming more evident over time. Hence, the metabolomics field has witnessed an increased number of studies and applications that combine NMR with MS in numerous areas, including new methods development for unknown identification, metabolite quantitation, disease biomarker discovery, mechanistic understanding of disease pathogenesis, and dietary risk factors of diseases among others. This report describes the current status of state-of-the-art methods in NMR-based metabolomics, along with recent advances and future prospects, with an emphasis on the benefits of combining NMR with MS.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"150 ","pages":"Article 101564"},"PeriodicalIF":7.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144125325","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

Additive fabrication for NMR probe builders 用于核磁共振探针构建器的添加剂制造

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-04-27 DOI: 10.1016/j.pnmrs.2025.101563

Jose L. Uribe , Annie V. McAllister , Rachel W. Martin

引用次数: 0

Advances in food metabolomics: Validating NMR-based non-targeted methods and fostering collaborative NMR applications 食品代谢组学的进展：验证基于核磁共振的非靶向方法和促进核磁共振协同应用

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-04-17 DOI: 10.1016/j.pnmrs.2025.101562

Biagia Musio , Antonino Rizzuti , Piero Mastrorilli , Vito Gallo

{"title":"Advances in food metabolomics: Validating NMR-based non-targeted methods and fostering collaborative NMR applications","authors":"Biagia Musio , Antonino Rizzuti , Piero Mastrorilli , Vito Gallo","doi":"10.1016/j.pnmrs.2025.101562","DOIUrl":"10.1016/j.pnmrs.2025.101562","url":null,"abstract":"<div><div>Food metabolomics has emerged as a powerful tool for characterizing complex food systems, offering a non-targeted highly discriminative approach for detecting authenticity, assessing quality, and ensuring safety across an array of food matrices. By capturing the complete spectral signature of a sample and reducing it to manageable variables, this technique provides an extensive metabolite snapshot that encompasses everything from minor compounds to major constituents.</div><div>A key advantage lies in the reproducibility and robustness of NMR spectroscopy, allowing the comparison of spectra even across different instruments and laboratories. Such comparability fosters collaborative efforts and facilitates the establishment of large, community-built datasets, which are critical for advancing reliable classification models and enabling wide-scale deployment of non-targeted protocols. Rigor in each step, ranging from selecting representative authentic samples to optimizing acquisition parameters, data processing, and classification algorithms, proves essential for achieving consistent, high-quality metabolomics data.</div><div>As validation and standardization practices become more widely accepted, NMR-based non-targeted approaches will accelerate innovations in food product monitoring and labeling, reduce analytical uncertainties, and address emerging challenges in food fraud detection. Ultimately, by combining best-in-class protocols, collaborative networks, and open-access data repositories, non-targeted NMR metabolomics has the potential to revolutionize traceability and foster global consumer confidence in the authenticity and quality of the food supply chain.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"150 ","pages":"Article 101562"},"PeriodicalIF":7.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899416","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

In-cell NMR spectroscopy of nucleic acids: Basic concepts, practical aspects, and applications 核酸的细胞内核磁共振波谱：基本概念，实际方面和应用

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-02-24 DOI: 10.1016/j.pnmrs.2025.101560

Silvie Foldynova-Trantirkova , Jakub Harnos , Jan Rynes , Vladimira Zlinska , Lukas Trantirek

{"title":"In-cell NMR spectroscopy of nucleic acids: Basic concepts, practical aspects, and applications","authors":"Silvie Foldynova-Trantirkova , Jakub Harnos , Jan Rynes , Vladimira Zlinska , Lukas Trantirek","doi":"10.1016/j.pnmrs.2025.101560","DOIUrl":"10.1016/j.pnmrs.2025.101560","url":null,"abstract":"<div><div>In-cell NMR spectroscopy has recently emerged as a unique source of atomically resolved information on the structure, dynamics, and interactions of nucleic acids (NAs) within the intracellular space of living cells. Its recent applications have helped reveal fundamental differences in the behaviour of NAs in cells compared to the in vitro conditions commonly used for their study, as well as in physiologically distinct cellular states. This review covers the fundamental principles and practical aspects of acquiring in-cell NMR data in currently established eukaryotic cellular models, <em>Xenopus laevis</em> oocytes, and human cells. The primary purpose of this review is to present and discuss the technical and conceptual aspects of in-cell NMR sample preparations and their manipulations during in-cell NMR data acquisition, as understanding these aspects is vital for comprehending the physiological significance of in-cell NMR data and the information they provide. Considerations on the planning of in-cell NMR experiments and the presentation of in-cell NMR data on nucleic acids are discussed. We hope this will enable readers to navigate through the ever-growing pool of in-cell NMR literature and gain the knowledge needed to assess and comprehend published data independently. Additionally, we hope it will inspire some readers to actively participate in this rapidly expanding and fascinating field of cellular structural biology.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"148 ","pages":"Article 101560"},"PeriodicalIF":7.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551675","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

Cardiovascular magnetic resonance imaging: Principles and advanced techniques 心血管磁共振成像：原理和先进技术

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-02-24 DOI: 10.1016/j.pnmrs.2025.101561

Dongyue Si , Simon J. Littlewood , Michael G. Crabb , Andrew Phair , Claudia Prieto , René M. Botnar

{"title":"Cardiovascular magnetic resonance imaging: Principles and advanced techniques","authors":"Dongyue Si , Simon J. Littlewood , Michael G. Crabb , Andrew Phair , Claudia Prieto , René M. Botnar","doi":"10.1016/j.pnmrs.2025.101561","DOIUrl":"10.1016/j.pnmrs.2025.101561","url":null,"abstract":"<div><div>Cardiovascular magnetic resonance (CMR) imaging is an established non-invasive tool for the assessment of cardiovascular diseases, which are the leading cause of death globally. CMR provides dynamic and static multi-contrast and multi-parametric images, including cine for functional evaluation, contrast-enhanced imaging and parametric mapping for tissue characterization, and MR angiography for the assessment of the aortic, coronary and pulmonary circulation. However, clinical CMR imaging sequences still have some limitations such as the requirement for multiple breath-holds, incomplete spatial coverage, complex planning and acquisition, low scan efficiency and long scan times. To address these challenges, novel techniques have been developed during the last two decades, focusing on automated planning and acquisition timing, improved respiratory and cardiac motion handling strategies, image acceleration algorithms employing undersampled reconstruction, all-in-one imaging techniques that can acquire multiple contrast/parameters in a single scan, deep learning based methods applied along the entire CMR imaging pipeline, as well as imaging at high- and low-field strengths. In this article, we aim to provide a comprehensive review of CMR imaging, covering both established and emerging techniques, to give an overview of the present and future applications of CMR.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"148 ","pages":"Article 101561"},"PeriodicalIF":7.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526544","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

Zero- to ultralow-field nuclear magnetic resonance 零至超低场核磁共振

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-02-15 DOI: 10.1016/j.pnmrs.2025.101558

Danila A. Barskiy , John W. Blanchard , Dmitry Budker , James Eills , Szymon Pustelny , Kirill F. Sheberstov , Michael C.D. Tayler , Andreas H. Trabesinger

{"title":"Zero- to ultralow-field nuclear magnetic resonance","authors":"Danila A. Barskiy , John W. Blanchard , Dmitry Budker , James Eills , Szymon Pustelny , Kirill F. Sheberstov , Michael C.D. Tayler , Andreas H. Trabesinger","doi":"10.1016/j.pnmrs.2025.101558","DOIUrl":"10.1016/j.pnmrs.2025.101558","url":null,"abstract":"<div><div>Zero and ultralow-field nuclear magnetic resonance (ZULF NMR) is an NMR modality where experiments are performed in fields at which spin–spin interactions within molecules and materials are stronger than Zeeman interactions. This typically occurs at external fields of microtesla strength or below, considerably smaller than Earth’s field. In ZULF NMR, the measurement of spin–spin couplings and spin relaxation rates provides a nondestructive means for identifying chemicals and chemical fragments, and for conducting sample or process analyses. The absence of the symmetry imposed by a strong external magnetic field enables experiments that exploit terms in the nuclear spin Hamiltonian that are suppressed in high-field NMR, which in turn opens up new capabilities in a broad range of fields, from the search for dark matter to the preparation of hyperpolarized contrast agents for clinical imaging. Furthermore, as in ZULF NMR the Larmor frequencies are typically in the audio band, the nuclear spins can be manipulated with d.c. magnetic field pulses, and highly sensitive magnetometers are used for detection. In contrast to high-field NMR, the low-frequency signals readily pass through conductive materials such as metals, and heterogeneous samples do not lead to resonance line broadening, meaning that high-resolution spectroscopy is possible. Notable practical advantages of ZULF NMR spectroscopy are the low cost and relative simplicity and portability of the spectrometer system. In recent years ZULF NMR has become more accessible, thanks to improvements in magnetometer sensitivity and commercial availability, and the development of hyperpolarization methods that provide a simple means to boost signal strengths by several orders of magnitude. These topics are reviewed and a perspective on potential future avenues of ZULF-NMR research is presented.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"148 ","pages":"Article 101558"},"PeriodicalIF":7.3,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521127","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