Progress in Nuclear Magnetic Resonance Spectroscopy最新文献

{"title":"Identifying disease progression in chronic kidney disease using proton magnetic resonance spectroscopy","authors":"Tyrone L.R. Humphries ,&nbsp;David A. Vesey ,&nbsp;Graham J. Galloway ,&nbsp;Glenda C. Gobe ,&nbsp;Ross S. Francis","doi":"10.1016/j.pnmrs.2023.04.001","DOIUrl":"10.1016/j.pnmrs.2023.04.001","url":null,"abstract":"<div><p>Chronic kidney disease (CKD) affects approximately 10% of the world population, higher still in some developing countries, and can cause irreversible kidney damage eventually leading to kidney failure requiring dialysis or kidney transplantation. However, not all patients with CKD will progress to this stage, and it is difficult to distinguish between progressors and non-progressors at the time of diagnosis. Current clinical practice involves monitoring estimated glomerular filtration rate and proteinuria to assess CKD trajectory over time; however, there remains a need for novel, validated methods that differentiate CKD progressors and non-progressors. Nuclear magnetic resonance techniques, including magnetic resonance spectroscopy and magnetic resonance imaging, have the potential to improve our understanding of CKD progression. Herein, we review the application of magnetic resonance spectroscopy both in preclinical and clinical settings to improve the diagnosis and surveillance of patients with CKD.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"134 ","pages":"Pages 52-64"},"PeriodicalIF":6.1,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10027734","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":"Nanoscale quantum sensing with Nitrogen-Vacancy centers in nanodiamonds – A magnetic resonance perspective","authors":"Takuya F. Segawa ,&nbsp;Ryuji Igarashi","doi":"10.1016/j.pnmrs.2022.12.001","DOIUrl":"10.1016/j.pnmrs.2022.12.001","url":null,"abstract":"<div><p>Nanodiamonds containing fluorescent Nitrogen-Vacancy (NV) centers are the smallest single particles, of which a magnetic resonance spectrum can be recorded at room temperature using optically-detected magnetic resonance (ODMR). By recording spectral shift or changes in relaxation rates, various physical and chemical quantities can be measured such as the magnetic field, orientation, temperature, radical concentration, pH or even NMR. This turns NV-nanodiamonds into nanoscale quantum sensors, which can be read out by a sensitive fluorescence microscope equipped with an additional magnetic resonance upgrade. In this review, we introduce the field of ODMR spectroscopy of NV-nanodiamonds and how it can be used to sense different quantities. Thereby we highlight both, the pioneering contributions and the latest results (covered until 2021) with a focus on biological applications.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"134 ","pages":"Pages 20-38"},"PeriodicalIF":6.1,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9658456","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":"Metabolic imaging with deuterium labeled substrates","authors":"Jacob Chen Ming Low,&nbsp;Alan J. Wright,&nbsp;Friederike Hesse,&nbsp;Jianbo Cao,&nbsp;Kevin M. Brindle","doi":"10.1016/j.pnmrs.2023.02.002","DOIUrl":"10.1016/j.pnmrs.2023.02.002","url":null,"abstract":"<div><p>Deuterium metabolic imaging (DMI) is an emerging clinically-applicable technique for the non-invasive investigation of tissue metabolism. The generally short T₁ values of ²H-labeled metabolites <em>in vivo</em> can compensate for the relatively low sensitivity of detection by allowing rapid signal acquisition in the absence of significant signal saturation. Studies with deuterated substrates, including [6,6′-²H₂]glucose, [²H₃]acetate, [²H₉]choline and [2,3-²H₂]fumarate have demonstrated the considerable potential of DMI for imaging tissue metabolism and cell death <em>in vivo</em>. The technique is evaluated here in comparison with established metabolic imaging techniques, including PET measurements of 2-deoxy-2-[¹⁸F]fluoro-<span>d</span>-glucose (FDG) uptake and ¹³C MR imaging of the metabolism of hyperpolarized ¹³C-labeled substrates.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"134 ","pages":"Pages 39-51"},"PeriodicalIF":6.1,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10010956","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-cell NMR: Why and how?","authors":"Francois-Xavier Theillet ,&nbsp;Enrico Luchinat","doi":"10.1016/j.pnmrs.2022.04.002","DOIUrl":"10.1016/j.pnmrs.2022.04.002","url":null,"abstract":"<div><p>NMR spectroscopy has been applied to cells and tissues analysis since its beginnings, as early as 1950. We have attempted to gather here in a didactic fashion the broad diversity of data and ideas that emerged from NMR investigations on living cells. Covering a large proportion of the periodic table, NMR spectroscopy permits scrutiny of a great variety of atomic nuclei in all living organisms non-invasively. It has thus provided quantitative information on cellular atoms and their chemical environment, dynamics, or interactions. We will show that NMR studies have generated valuable knowledge on a vast array of cellular molecules and events, from water, salts, metabolites, cell walls, proteins, nucleic acids, drugs and drug targets, to pH, redox equilibria and chemical reactions. The characterization of such a multitude of objects at the atomic scale has thus shaped our mental representation of cellular life at multiple levels, together with major techniques like mass-spectrometry or microscopies.</p><p>NMR studies on cells has accompanied the developments of MRI and metabolomics, and various subfields have flourished, coined with appealing names: fluxomics, foodomics, MRI and MRS (i.e. imaging and localized spectroscopy of living tissues, respectively), whole-cell NMR, on-cell ligand-based NMR, systems NMR, cellular structural biology, in-cell NMR… All these have not grown separately, but rather by reinforcing each other like a braided trunk. Hence, we try here to provide an analytical account of a large ensemble of intricately linked approaches, whose integration has been and will be key to their success.</p><p>We present extensive overviews, firstly on the various types of information provided by NMR in a cellular environment (the “why”, oriented towards a broad readership), and secondly on the employed NMR techniques and setups (the “how”, where we discuss the past, current and future methods). Each subsection is constructed as a historical anthology, showing how the intrinsic properties of NMR spectroscopy and its developments structured the accessible knowledge on cellular phenomena. Using this systematic approach, we sought i) to make this review accessible to the broadest audience and ii) to highlight some early techniques that may find renewed interest. Finally, we present a brief discussion on what may be potential and desirable developments in the context of integrative studies in biology.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"132 ","pages":"Pages 1-112"},"PeriodicalIF":6.1,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0079656522000164/pdfft?md5=a0ef4cefbe87124a4623831d9e5ed0b0&pid=1-s2.0-S0079656522000164-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10789953","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":"Solvent paramagnetic relaxation enhancement as a versatile method for studying structure and dynamics of biomolecular systems","authors":"Aneta J. Lenard ,&nbsp;Frans A.A. Mulder ,&nbsp;Tobias Madl","doi":"10.1016/j.pnmrs.2022.09.001","DOIUrl":"10.1016/j.pnmrs.2022.09.001","url":null,"abstract":"<div><p>Solvent paramagnetic relaxation enhancement (sPRE) is a versatile nuclear magnetic resonance (NMR)-based method that allows characterization of the structure and dynamics of biomolecular systems through providing quantitative experimental information on solvent accessibility of NMR-active nuclei. Addition of soluble paramagnetic probes to the solution of a biomolecule leads to paramagnetic relaxation enhancement in a concentration-dependent manner. Here we review recent progress in the sPRE-based characterization of structural and dynamic properties of biomolecules and their complexes, and aim to deliver a comprehensive illustration of a growing number of applications of the method to various biological systems. We discuss the physical principles of sPRE measurements and provide an overview of available co-solute paramagnetic probes. We then explore how sPRE, in combination with complementary biophysical techniques, can further advance biomolecular structure determination, identification of interaction surfaces within protein complexes, and probing of conformational changes and low-population transient states, as well as deliver insights into weak, nonspecific, and transient interactions between proteins and co-solutes. In addition, we present examples of how the incorporation of solvent paramagnetic probes can improve the sensitivity of NMR experiments and discuss the prospects of applying sPRE to NMR metabolomics, drug discovery, and the study of intrinsically disordered proteins.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"132 ","pages":"Pages 113-139"},"PeriodicalIF":6.1,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0079656522000243/pdfft?md5=7028c91758875c28c201333a67024172&pid=1-s2.0-S0079656522000243-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10789954","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":"Field and magic angle spinning frequency dependence of proton resonances in rotating solids","authors":"Kai Xue ,&nbsp;Riddhiman Sarkar ,&nbsp;Zdeněk Tošner ,&nbsp;Bernd Reif","doi":"10.1016/j.pnmrs.2022.04.001","DOIUrl":"10.1016/j.pnmrs.2022.04.001","url":null,"abstract":"<div><p>Proton detection in solid state NMR is continuously developing and allows one to gain new insights in structural biology. Overall, this progress is a result of the synergy between hardware development, new NMR methodology and new isotope labeling strategies, to name a few factors. Even though current developments are rapid, it is worthwhile to summarize what can currently be achieved employing proton detection in biological solids. We illustrate this by analysing the signal-to-noise ratio (SNR) for spectra obtained for a microcrystalline α-spectrin SH3 domain protein sample by (i) employing different degrees of chemical dilution to replace protons by incorporating deuterons in different sites, by (ii) variation of the magic angle spinning (MAS) frequencies between 20 and 110 kHz, and by (iii) variation of the static magnetic field B₀. The experimental SNR values are validated with numerical simulations employing up to 9 proton spins. Although in reality a protein would contain far more than 9 protons, in a deuterated environment this is a sufficient number to achieve satisfactory simulations consistent with the experimental data. The key results of this analysis are (i) with current hardware, deuteration is still necessary to record spectra of optimum quality; (ii) 13CH3 isotopomers for methyl groups yield the best SNR when MAS frequencies above 100 kHz are available; and (iii) sensitivity increases with a factor beyond B0 3/2 with the static magnetic field due to a transition of proton-proton dipolar interactions from a strong to a weak coupling limit.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"130 ","pages":"Pages 47-61"},"PeriodicalIF":6.1,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10499171","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":"Zinc finger structure determination by NMR: Why zinc fingers can be a handful","authors":"David Neuhaus","doi":"10.1016/j.pnmrs.2022.07.001","DOIUrl":"10.1016/j.pnmrs.2022.07.001","url":null,"abstract":"<div><p>Zinc fingers can be loosely defined as protein domains containing one or more tetrahedrally-co-ordinated zinc ions whose role is to stabilise the structure rather than to be involved in enzymatic chemistry; such zinc ions are often referred to as “structural zincs”. Although structural zincs can occur in proteins of any size, they assume particular significance for very small protein domains, where they are often essential for maintaining a folded state. Such small structures, that sometimes have only marginal stability, can present particular difficulties in terms of sample preparation, handling and structure determination, and early on they gained a reputation for being resistant to crystallisation. As a result, NMR has played a more prominent role in structural studies of zinc finger proteins than it has for many other types of proteins. This review will present an overview of the particular issues that arise for structure determination of zinc fingers by NMR, and ways in which these may be addressed.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"130 ","pages":"Pages 62-105"},"PeriodicalIF":6.1,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7614390/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9319989","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":"Ultrafast 2D NMR for the analysis of complex mixtures","authors":"Célia Lhoste,&nbsp;Benjamin Lorandel,&nbsp;Clément Praud,&nbsp;Achille Marchand,&nbsp;Rituraj Mishra,&nbsp;Arnab Dey,&nbsp;Aurélie Bernard,&nbsp;Jean-Nicolas Dumez,&nbsp;Patrick Giraudeau","doi":"10.1016/j.pnmrs.2022.01.002","DOIUrl":"10.1016/j.pnmrs.2022.01.002","url":null,"abstract":"<div><p>2D NMR is extensively used in many different fields, and its potential for the study of complex biochemical or chemical mixtures has been widely demonstrated. 2D NMR gives the ability to resolve peaks that overlap in 1D spectra, while providing both structural and quantitative information. However, complex mixtures are often analysed in situations where the data acquisition time is a crucial limitation, due to an ongoing chemical reaction or a moving sample from a hyphenated technique, or to the high-throughput requirement associated with large sample collections. Among the great diversity of available fast 2D methods, ultrafast (or single-scan) 2D NMR is probably the most general and versatile approach for complex mixture analysis. Indeed, ultrafast NMR has undergone an impressive number of methodological developments that have helped turn it into an efficient analytical tool, and numerous applications to the analysis of mixtures have been reported. This review first summarizes the main concepts, features and practical limitations of ultrafast 2D NMR, as well as the methodological developments that improved its analytical potential. Then, a detailed description of the main applications of ultrafast 2D NMR to mixture analysis is given. The two major application fields of ultrafast 2D NMR are first covered, <em>i.e.</em>, reaction/process monitoring and metabolomics. Then, the potential of ultrafast 2D NMR for the analysis of hyperpolarized mixtures is described, as well as recent developments in oriented media. This review focuses on high-resolution liquid-state 2D experiments (including benchtop NMR) that include at least one spectroscopic dimension (<em>i.e.,</em> 2D spectroscopy and DOSY) but does not cover in depth applications without spectral resolution and/or in inhomogeneous fields.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"130 ","pages":"Pages 1-46"},"PeriodicalIF":6.1,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0079656522000085/pdfft?md5=03d00d36c6b266638756fdd0e5cc2875&pid=1-s2.0-S0079656522000085-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10807276","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":"Recent advances in NMR spectroscopy of ionic liquids","authors":"Krishnan Damodaran","doi":"10.1016/j.pnmrs.2021.12.001","DOIUrl":"10.1016/j.pnmrs.2021.12.001","url":null,"abstract":"<div><p>This review presents recent developments in the application of NMR spectroscopic techniques in the study of ionic liquids. NMR has been the primary tool not only for the structural characterization of ionic liquids, but also for the study of dynamics. The presence of a host of NMR active nuclei in ionic liquids permits widespread use of multinuclear NMR experiments. Chemical shifts and multinuclear coupling constants are used routinely for the structure elucidation of ionic liquids and of products formed by their covalent interactions with other materials. Also, the availability of a multitude of NMR techniques has facilitated the study of dynamical processes in them. These include the use of NOESY to study inter-ionic interactions, pulsed-field gradient techniques for probing transport properties, and relaxation measurements to elucidate rotational dynamics. This review will focus on the application of each of these techniques to investigate ionic liquids.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"129 ","pages":"Pages 1-27"},"PeriodicalIF":6.1,"publicationDate":"2022-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48386312","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":"Mechanistic analysis by NMR spectroscopy: A users guide","authors":"Yael Ben-Tal ,&nbsp;Patrick J. Boaler ,&nbsp;Harvey J.A. Dale ,&nbsp;Ruth E. Dooley ,&nbsp;Nicole A. Fohn ,&nbsp;Yuan Gao ,&nbsp;Andrés García-Domínguez ,&nbsp;Katie M. Grant ,&nbsp;Andrew M.R. Hall ,&nbsp;Hannah L.D. Hayes ,&nbsp;Maciej M. Kucharski ,&nbsp;Ran Wei ,&nbsp;Guy C. Lloyd-Jones","doi":"10.1016/j.pnmrs.2022.01.001","DOIUrl":"10.1016/j.pnmrs.2022.01.001","url":null,"abstract":"<div><p>A ‘principles and practice’ tutorial-style review of the application of solution-phase NMR in the analysis of the mechanisms of homogeneous organic and organometallic reactions and processes. This review of 345 references summarises why solution-phase NMR spectroscopy is uniquely effective in such studies, allowing non-destructive, quantitative analysis of a wide range of nuclei common to organic and organometallic reactions, providing exquisite structural detail, and using instrumentation that is routinely available in most chemistry research facilities. The review is in two parts. The first comprises an introduction to general techniques and equipment, and guidelines for their selection and application. Topics include practical aspects of the reaction itself, reaction monitoring techniques, NMR data acquisition and processing, analysis of temporal concentration data, NMR titrations, DOSY, and the use of isotopes. The second part comprises a series of 15 Case Studies, each selected to illustrate specific techniques and approaches discussed in the first part, including <em>in situ</em> NMR (^1/2H, ^10/11B, ¹³C, ¹⁵N, ¹⁹F, ²⁹Si, ³¹P), kinetic and equilibrium isotope effects, isotope entrainment, isotope shifts, isotopes at natural abundance, scalar coupling, kinetic analysis (VTNA, RPKA, simulation, steady-state), stopped-flow NMR, flow NMR, rapid injection NMR, pure shift NMR, dynamic nuclear polarisation, ¹H/¹⁹F DOSY NMR, and <em>in situ</em> illumination NMR.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"129 ","pages":"Pages 28-106"},"PeriodicalIF":6.1,"publicationDate":"2022-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0079656522000073/pdfft?md5=003305bf719d499bc2c2229f1de75307&pid=1-s2.0-S0079656522000073-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42554230","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}