Progress in Nuclear Magnetic Resonance Spectroscopy最新文献

{"title":"Tailoring the nuclear Overhauser effect for the study of small and medium-sized molecules by solvent viscosity manipulation","authors":"Pedro Lameiras,&nbsp;Jean-Marc Nuzillard","doi":"10.1016/j.pnmrs.2020.12.001","DOIUrl":"10.1016/j.pnmrs.2020.12.001","url":null,"abstract":"<div><p>The nuclear Overhauser effect (NOE) is a consequence of cross-relaxation between nuclear spins mediated by dipolar coupling. Its sensitivity to internuclear distances has made it an increasingly important tool for the determination of through-space atom proximity relationships within molecules of sizes ranging from the smallest systems to large biopolymers. With the support of sophisticated FT-NMR techniques, the NOE plays an essential role in structure elucidation, conformational and dynamic investigations in liquid-state NMR. The efficiency of magnetization transfer by the NOE depends on the molecular rotational correlation time, whose value depends on solution viscosity. The magnitude of the NOE between ¹H nuclei varies from +50% when molecular tumbling is fast to −100% when it is slow, the latter case corresponding to the spin diffusion limit. In an intermediate tumbling regime, the NOE may be vanishingly small. Increasing the viscosity of the solution increases the motional correlation time, and as a result, otherwise unobservable NOEs may be revealed and brought close to the spin diffusion limit. The goal of this review is to report the resolution of structural problems that benefited from the manipulation of the negative NOE by means of viscous solvents, including examples of molecular structure determination, conformation elucidation and mixture analysis (the <em>ViscY</em> method).</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"123 ","pages":"Pages 1-50"},"PeriodicalIF":6.1,"publicationDate":"2021-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.12.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39054983","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}

{"title":"Magnetic resonance spectroscopy for the study of cns malignancies","authors":"Victor Ruiz-Rodado ,&nbsp;Jeffery R. Brender ,&nbsp;Murali K. Cherukuri ,&nbsp;Mark R. Gilbert ,&nbsp;Mioara Larion","doi":"10.1016/j.pnmrs.2020.11.001","DOIUrl":"10.1016/j.pnmrs.2020.11.001","url":null,"abstract":"&lt;div&gt;&lt;p&gt;Despite intensive research, brain tumors are amongst the malignancies with the worst prognosis; therefore, a prompt diagnosis and thoughtful assessment of the disease is required. The resistance of brain tumors to most forms of conventional therapy has led researchers to explore the underlying biology in search of new vulnerabilities and biomarkers. The unique metabolism of brain tumors represents one potential vulnerability and the basis for a system of classification. Profiling this aberrant metabolism requires a method to accurately measure and report differences in metabolite concentrations. Magnetic resonance-based techniques provide a framework for examining tumor tissue and the evolution of disease. Nuclear Magnetic Resonance (NMR) analysis of biofluids collected from patients suffering from brain cancer can provide biological information about disease status. In particular, urine and plasma can serve to monitor the evolution of disease through the changes observed in the metabolic profiles. Moreover, cerebrospinal fluid can be utilized as a direct reporter of cerebral activity since it carries the chemicals exchanged with the brain tissue and the tumor mass. Metabolic reprogramming has recently been included as one of the hallmarks of cancer. Accordingly, the metabolic rewiring experienced by these tumors to sustain rapid growth and proliferation can also serve as a potential therapeutic target. The combination of &lt;sup&gt;13&lt;/sup&gt;C tracing approaches with the utilization of different NMR spectral modalities has allowed investigations of the upregulation of glycolysis in the aggressive forms of brain tumors, including glioblastomas, and the discovery of the utilization of acetate as an alternative cellular fuel in brain metastasis and gliomas. One of the major contributions of magnetic resonance to the assessment of brain tumors has been the non-invasive determination of 2-hydroxyglutarate (2HG) in tumors harboring a mutation in isocitrate dehydrogenase 1 (IDH1). The mutational status of this enzyme already serves as a key feature in the clinical classification of brain neoplasia in routine clinical practice and pilot studies have established the use of &lt;em&gt;in vivo&lt;/em&gt; magnetic resonance spectroscopy (MRS) for monitoring disease progression and treatment response in IDH mutant gliomas. However, the development of bespoke methods for 2HG detection by MRS has been required, and this has prevented the wider implementation of MRS methodology into the clinic. One of the main challenges for improving the management of the disease is to obtain an accurate insight into the response to treatment, so that the patient can be promptly diverted into a new therapy if resistant or maintained on the original therapy if responsive. The implementation of &lt;sup&gt;13&lt;/sup&gt;C hyperpolarized magnetic resonance spectroscopic imaging (MRSI) has allowed detection of changes in tumor metabolism associated with a treatment, and as such has been revealed as a remar","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"122 ","pages":"Pages 23-41"},"PeriodicalIF":6.1,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.11.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25405553","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}

{"title":"Symmetry versus entropy: Long-lived states and coherences","authors":"Florin Teleanu ,&nbsp;Aude Sadet ,&nbsp;Paul R. Vasos","doi":"10.1016/j.pnmrs.2020.12.002","DOIUrl":"10.1016/j.pnmrs.2020.12.002","url":null,"abstract":"<div><p>In recent years, new molecular symmetry-based approaches for magnetic resonance have been invented. The implications of these discoveries will be significant for molecular imaging via magnetic resonance, <em>in vitro</em> as well as <em>in vivo</em>, for quantum computing and for other fields. Since the initial observation in 2004 in Southampton that effective spin symmetry can be instilled in a molecule during magnetic resonance experiments, spin states that are resilient to relaxation mechanisms have been increasingly used. Most of these states are related to the nuclear singlet in a pair of <em>J</em>-coupled spins. Tailored relaxation rate constants for magnetization became available in molecules of different sizes and structures, as experimental developments broadened the scope of symmetry-adapted spin states. The ensuing access to timescales longer than the classically-attained ones by circa one order of magnitude allows the study of processes such as slow diffusion or slow exchange that were previously beyond reach. Long-lived states formed by differences between populations of singlets and triplets have overcome the limitations imposed by longitudinal relaxation times (<em>T₁</em>) by factors up to 40. Long-lived coherences formed by superpositions of singlets and triplets have overcome the limit of classical transverse coherence (<em>T₂</em>) by a factor 9. We present here an overview of the development and applications of long-lived states (LLS) and long-lived coherences (LLC’s) and considerations on future perspectives.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"122 ","pages":"Pages 63-75"},"PeriodicalIF":6.1,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.12.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25405552","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}

{"title":"Cardiac magnetic resonance fingerprinting: Trends in technical development and potential clinical applications","authors":"Brendan L. Eck ,&nbsp;Scott D. Flamm ,&nbsp;Deborah H. Kwon ,&nbsp;W.H. Wilson Tang ,&nbsp;Claudia Prieto Vasquez ,&nbsp;Nicole Seiberlich","doi":"10.1016/j.pnmrs.2020.10.001","DOIUrl":"10.1016/j.pnmrs.2020.10.001","url":null,"abstract":"<div><p>Quantitative cardiac magnetic resonance has emerged in recent years as an approach for evaluating a range of cardiovascular conditions, with T₁ and T₂ mapping at the forefront of these developments. Cardiac Magnetic Resonance Fingerprinting (cMRF) provides a rapid and robust framework for simultaneous quantification of myocardial T₁ and T₂ in addition to other tissue properties. Since the advent of cMRF, a number of technical developments and clinical validation studies have been reported. This review provides an overview of cMRF, recent technical developments, healthy subject and patient studies, anticipated technical improvements, and potential clinical applications. Recent technical developments include slice profile and pulse efficiency corrections, improvements in image reconstruction, simultaneous multislice imaging, 3D whole-ventricle imaging, motion-resolved imaging, fat–water separation, and machine learning for rapid dictionary generation. Future technical developments in cMRF, such as B₀ and B₁ field mapping, acceleration of acquisition and reconstruction, imaging of patients with implanted devices, and quantification of additional tissue properties are also described. Potential clinical applications include characterization of infiltrative, inflammatory, and ischemic cardiomyopathies, tissue characterization in the left atrium and right ventricle, post-cardiac transplantation assessment, reduction of contrast material, pre-procedural planning for electrophysiology interventions, and imaging of patients with implanted devices.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"122 ","pages":"Pages 11-22"},"PeriodicalIF":6.1,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.10.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25405551","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}

{"title":"In vivo methods and applications of xenon-129 magnetic resonance","authors":"Helen Marshall,&nbsp;Neil J. Stewart,&nbsp;Ho-Fung Chan,&nbsp;Madhwesha Rao,&nbsp;Graham Norquay,&nbsp;Jim M. Wild","doi":"10.1016/j.pnmrs.2020.11.002","DOIUrl":"10.1016/j.pnmrs.2020.11.002","url":null,"abstract":"<div><p>Hyperpolarised gas lung MRI using xenon-129 can provide detailed 3D images of the ventilated lung airspaces, and can be applied to quantify lung microstructure and detailed aspects of lung function such as gas exchange. It is sensitive to functional and structural changes in early lung disease and can be used in longitudinal studies of disease progression and therapy response. The ability of ¹²⁹Xe to dissolve into the blood stream and its chemical shift sensitivity to its local environment allow monitoring of gas exchange in the lungs, perfusion of the brain and kidneys, and blood oxygenation. This article reviews the methods and applications of <em>in vivo</em> ¹²⁹Xe MR in humans, with a focus on the physics of polarisation by optical pumping, radiofrequency coil and pulse sequence design, and the <em>in vivo</em> applications of ¹²⁹Xe MRI and MRS to examine lung ventilation, microstructure and gas exchange, blood oxygenation, and perfusion of the brain and kidneys.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"122 ","pages":"Pages 42-62"},"PeriodicalIF":6.1,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.11.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25405555","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}

{"title":"Covariance NMR: Theoretical concerns, practical considerations, contemporary applications and related techniques","authors":"David A. Snyder","doi":"10.1016/j.pnmrs.2020.09.001","DOIUrl":"10.1016/j.pnmrs.2020.09.001","url":null,"abstract":"<div><p>The family of resolution enhancement and spectral reconstruction techniques collectively known as covariance NMR continues to expand, along with the list of applications for these techniques. Recent advances in covariance NMR include the utilization of covariance to reconstruct pure shift NMR spectra, and the growing use of covariance NMR in processing non-uniformly sampled data, especially in solid state NMR and metabolomics. This review describes theoretical and practical considerations for direct and indirect covariance NMR techniques, and summarizes recent additions to the covariance NMR family. The review also outlines some of the applications of covariance NMR, and places covariance NMR in the larger context of methods that use statistical and algebraic approaches to enhance and combine various kinds of spectroscopic data, including tensor-based approaches for multidimensional NMR and heterocovariance spectroscopy.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"122 ","pages":"Pages 1-10"},"PeriodicalIF":6.1,"publicationDate":"2021-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.09.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25405549","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}

{"title":"Isotope effects on chemical shifts in the study of hydrogen bonded biological systems","authors":"Poul Erik Hansen","doi":"10.1016/j.pnmrs.2020.08.001","DOIUrl":"10.1016/j.pnmrs.2020.08.001","url":null,"abstract":"<div><p>This review deals with biological systems and with deuterium isotope effects on chemical shifts caused by the replacement of OH, NH or SH protons by deuterons. Hydrogen bonding is clearly of central importance. Isotope effects on chemical shifts seems very suitable for use in studies of structures and reactions in the interior of proteins, as exchange of the label can be expected to be slow. One-bond deuterium isotope effects on ¹⁵N chemical shifts, and two-bond effects on ¹H chemical shifts for N(D)H_x systems can be used to gauge hydrogen bond strength in proteins as well as in salt bridges. Solvent isotope effects on ¹⁹F chemical shifts show promise in monitoring solvent access. Equilibrium isotope effects need in some cases to be taken into account. Schemes for calculation of deuterium isotope effects on chemical shifts are discussed and it is demonstrated how calculations may be used in the study of complex biological systems.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"120 ","pages":"Pages 109-117"},"PeriodicalIF":6.1,"publicationDate":"2020-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.08.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"38610278","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}

{"title":"Relaxivity of manganese ferrite nanoparticles","authors":"Joop A. Peters","doi":"10.1016/j.pnmrs.2020.07.002","DOIUrl":"10.1016/j.pnmrs.2020.07.002","url":null,"abstract":"<div><p>Manganese ferrite nanoparticles are superparamagnetic and have very high saturation magnetization, which makes them candidates for application as MRI contrast agents. Because these nanoparticles are very effective enhancers of transverse relaxation, they are particularly suitable as negative (<em>T</em>₂-weighted) contrast agents. The magnitude of the relaxivity of nanoparticulate Mn ferrites seems to be determined mainly by the method of preparation, their dimensions, and their saturation magnetization.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"120 ","pages":"Pages 72-94"},"PeriodicalIF":6.1,"publicationDate":"2020-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.07.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"38610283","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}

{"title":"NMR-based isotopic and isotopomic analysis","authors":"Serge Akoka,&nbsp;Gérald S. Remaud","doi":"10.1016/j.pnmrs.2020.07.001","DOIUrl":"10.1016/j.pnmrs.2020.07.001","url":null,"abstract":"<div><p>Molecules exist in different isotopic compositions and most of the processes, physical or chemical, in living systems cause selection between heavy and light isotopes. Thus, knowing the isotopic fractionation of the common atoms, such as H, C, N, O or S, at each step during a metabolic pathway allows the construction of a unique isotope profile that reflects its past history. Having access to the isotope abundance gives valuable clues about the (bio)chemical origin of biological or synthetic molecules. Whereas the isotope ratio measured by mass spectrometry provides a global isotope composition, quantitative NMR measures isotope ratios at individual positions within a molecule. We present here the requirements and the corresponding experimental strategies to use quantitative NMR for measuring intramolecular isotope profiles. After an introduction showing the historical evolution of NMR for measuring isotope ratios, the vocabulary and symbols – for describing the isotope content and quantifying its change – are defined. Then, the theoretical framework of very accurate quantitative NMR is presented as the principle of Isotope Ratio Measurement by NMR spectroscopy, including the practical aspects with nuclei other than ²H, that have been developed and employed to date. Lastly, the most relevant applications covering three issues, tackling counterfeiting, authentication, and forensic investigation, are presented, before giving some perspectives combining technical improvements and methodological approaches.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"120 ","pages":"Pages 1-24"},"PeriodicalIF":6.1,"publicationDate":"2020-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.07.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"38610277","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}

{"title":"Manipulating beams of paramagnetic atoms and molecules using inhomogeneous magnetic fields","authors":"Paul Jansen,&nbsp;Frédéric Merkt","doi":"10.1016/j.pnmrs.2020.08.002","DOIUrl":"10.1016/j.pnmrs.2020.08.002","url":null,"abstract":"<div><p>We review methods to manipulate the motion of pulsed supersonic atomic and molecular beams using time-independent and -dependent inhomogeneous magnetic fields. In addition, we discuss current and possible future applications and research directions.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"120 ","pages":"Pages 118-148"},"PeriodicalIF":6.1,"publicationDate":"2020-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2020.08.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"38610279","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}