Progress in Nuclear Magnetic Resonance Spectroscopy最新文献

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}

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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

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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}

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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}

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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}

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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}

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Principles and Progress in ultrafast 2D spatiotemporally encoded MRI 超快二维时空编码MRI的原理与进展

IF 7.3 2区化学

Progress in Nuclear Magnetic Resonance Spectroscopy Pub Date : 2025-02-13 DOI: 10.1016/j.pnmrs.2025.101559

Mārtiņš Otikovs , Zhiyong Zhang , Lucio Frydman

{"title":"Principles and Progress in ultrafast 2D spatiotemporally encoded MRI","authors":"Mārtiņš Otikovs , Zhiyong Zhang , Lucio Frydman","doi":"10.1016/j.pnmrs.2025.101559","DOIUrl":"10.1016/j.pnmrs.2025.101559","url":null,"abstract":"<div><div>Magnetic resonance imaging (MRI) is an indispensable tool used in both the lab and the clinic. Part of the strength of MRI comes from its ability to deliver anatomical information highlighted with different types of contrasts, including functional and diffusion-oriented acquisitions that are often incompatible with normal, multi-shot scans. For these problems, Nobel-award-winning techniques such as Echo Planar Imaging (EPI) have been essential in opening a manifold of new applications. EPI, however, has challenges when dealing with sharp changes in magnetic susceptibility, including those arising in the presence of air/tissue or air/fat interfaces, from non-ferromagnetic metal implants, as well when the main magnetic field cannot be shimmed to achieve the desired degree of homogeneity, as often is the case in systems built using permanent magnets. Among the techniques being proposed to deal with this kind of problem is spatiotemporally-encoded (SPEN) MRI. The present review focuses on the principles of this technique, with an emphasis on: i) explaining SPEN's resilience to field inhomogeneities, on the basis of expanded bandwidth considerations vis-à-vis EPI; ii) “the good, the bad and the ugly” associated with the undersampling that SPEN usually has to carry out when employing expanded bandwidths; iii) recent developments in data processing algorithms seeking to alleviate the “bad and the ugly” part of these experiments by formulating SPEN image reconstruction as an optimization problem, and then relying on compressed sensing and parallel imaging concepts to achieve improved image quality; and iv) the incorporation of experimental improvements including scan interleaving, simultaneous multi-banding and multi-echo elements, to keep in line with advancements in other areas of fast MRI. The strengths and weaknesses of these data sampling and processing strategies are assessed, and examples of their leverage in functional, but foremost diffusion-weighted, imaging applications, are presented.</div></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"146 ","pages":"Article 101559"},"PeriodicalIF":7.3,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143528652","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}

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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

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Nonlinear effects in magnetic resonance localized spectroscopy and images 磁共振局域光谱学和图像中的非线性效应

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}

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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