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Acta Acustica united with Acustica     Full-text available via subscription   (Followers: 7)
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American Journal of Applied Sciences     Open Access   (Followers: 31)
American Journal of Condensed Matter Physics     Open Access   (Followers: 5)
American Journal of Signal Processing     Open Access   (Followers: 8)
Analysis and Mathematical Physics     Hybrid Journal   (Followers: 2)
Annalen der Physik     Hybrid Journal   (Followers: 3)
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Annals of Nuclear Medicine     Hybrid Journal   (Followers: 4)
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Annals of West University of Timisoara - Physics     Open Access  
Annual Reports on NMR Spectroscopy     Full-text available via subscription   (Followers: 1)
Annual Review of Analytical Chemistry     Full-text available via subscription   (Followers: 9)
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Axioms     Open Access  
Bangladesh Journal of Medical Physics     Open Access  
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Bulletin of Materials Science     Open Access   (Followers: 39)
Bulletin of the Atomic Scientists     Full-text available via subscription   (Followers: 4)
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Bulletin of the Russian Academy of Sciences: Physics     Hybrid Journal  
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Canadian Journal of Physics     Full-text available via subscription   (Followers: 1)
Case Studies in Nondestructive Testing and Evaluation     Open Access  
Cells     Open Access   (Followers: 1)
Central European Journal of Physics     Hybrid Journal   (Followers: 1)
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Chinese Journal of Astronomy and Astrophysics     Full-text available via subscription   (Followers: 1)
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Colloid Journal     Hybrid Journal   (Followers: 2)
Communications in Mathematical Physics     Hybrid Journal   (Followers: 2)
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Computer Physics Communications     Hybrid Journal  
Contemporary Concepts of Condensed Matter Science     Full-text available via subscription  
Contemporary Physics     Hybrid Journal   (Followers: 12)
Continuum Mechanics and Thermodynamics     Hybrid Journal   (Followers: 3)

        1 2 3 4 5 6 | Last

Journal Cover   Annual Reports on NMR Spectroscopy
  [SJR: 0.616]   [H-I: 28]   [3 followers]  Follow
    
   Full-text available via subscription Subscription journal
   ISSN (Print) 0066-4103
   Published by Elsevier Homepage  [2753 journals]
  • Index
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83




      PubDate: 2015-04-30T09:52:41Z
       
  • Index
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82




      PubDate: 2015-04-30T09:52:41Z
       
  • Index
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81




      PubDate: 2015-04-30T09:52:41Z
       
  • Recent Advances in NMR Studies of Lipids
    • Abstract: Publication date: Available online 23 April 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Slawomir Pikula , Joanna Bandorowicz-Pikula , Patrick Groves
      Discoveries made over the last 20 years have shown that NMR has evolved from determining lipid structures to revealing how lipids are involved in vital cellular processes, including vesicular transport and cellular signalling. Revealing the structures of lipids, their partner proteins and interacting molecules, as well as their composition in organelles, cells and tissues are essential for understanding the roles of lipids within the cell. The lipid-dependent sorting of proteins in post-Golgi vesicular traffic is one of many examples. This, and other phenomena including cellular signalling pathways, relies on specific interactions (non-covalent) of membrane and cytoskeletal proteins with membrane lipids. This also takes into account the roles of certain lipids, such as cholesterol and sphingomyelin, in the formation, stabilization and sustenance of lipid membrane microdomains, such as rafts and caveolae. The growing number of experimental approaches include solid- and solution-state NMR, as well as in vivo NMR, to study lipid–protein, lipid–small solutes interactions and membrane-related processes. Further, we provide examples of applications based on NMR in biomedicine diagnosis and therapy, and in resolving lipid-related pathomechanisms, as well as methodological approaches.


      PubDate: 2015-04-26T08:06:55Z
       
  • Solid-State High-Resolution NMR Studies on PEO-Based Crystalline Solid
           Polymer Electrolytes for Lithium-Ion Battery
    • Abstract: Publication date: Available online 13 March 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Bo Peng , Yefeng Yao , Qun Chen , Bingwen Hu
      Poly(ethylene oxide)-based (PEO-based) crystalline solid polymer electrolytes (SPEs) have been extensively investigated in recent years. Within these works, studies on the conduction mechanism of crystalline SPEs are of particular importance, in order to further improve the performance of these SPEs. Recently, we demonstrated that through careful sample preparation, very high resolution of 13C and 7Li NMR spectra of these systems can be obtained at room temperature, which gives the possibility of studying the phase structures and molecular motions of these sample systems at deeper level. A series of works were carried out thereafter on PEO-based crystalline SPEs systems by employing solid-state high-resolution NMR and the obtained results are reviewed here.


      PubDate: 2015-03-17T12:15:51Z
       
  • 31P NMR Studies of Phospholipids
    • Abstract: Publication date: Available online 13 March 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Andrei V. Filippov , Aidar M. Khakimov , Bulat V. Munavirov
      31P nuclear magnetic resonance (NMR) can provide information on the composition of phospholipid (PL) membranes, lipid headgroup orientation relative to the bilayers normal, and the phase state of PL systems. Interaction of the membrane with ions, drugs, other small molecules and peptides may lead to lipid phase change and lamellar phase disturbances, which can also be revealed in 31P NMR spectra. Traditional 31P NMR spectroscopy has been used for years, mainly to study lipid phase state. In the last few years, however, its utility has been extended by a number of solid-state methods in field-cycling spectroscopy. Membrane mimicking systems have been complemented with bicelles, which are more convenient for studying peptide structure in lipid–peptide interactions. Another challenge is the study of ordered membrane domains (rafts) induced in the presence of cholesterol or certain proteins. As a result, recent work has refined the structure of PL headgroups and elucidated membrane responses to interactions with peptides and other molecules. Selected examples of such fascinating investigations are presented here.


      PubDate: 2015-03-17T12:15:51Z
       
  • Third Spin-Assisted Recoupling in SSNMR Theoretical Insights and
           Practicable Application to Biomolecular Structure Determination
    • Abstract: Publication date: Available online 13 March 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Subhradip Paul , Hiroki Takahashi , Sabine Hediger , Gaël De Paëpe
      In solid-state nuclear magnetic resonance (SSNMR) under magic-angle spinning (MAS), the dipolar interactions (that contains distance information), averaged out by sample spinning, can be reintroduced by the application of carefully designed radiofrequency pulses called dipolar recoupling sequences. In this review, we will essentially focus on a recently introduced recoupling mechanism namely third spin-assisted recoupling (TSAR) which allows exchanging magnetization between two spins (say A and B) without relying on the reintroduction of the AB dipolar coupling. Instead, it uses a second-order effect driven by a cross-term between two dipolar terms (AH and BH) where H stands for an assisting spin (typically a proton). After a theory section delineating the principles of TSAR and of its related sequences (PAR and PAIN-CP), we will discuss some practical aspects of its experimental implementation (at moderate and ultra-high spinning frequencies) and its ability to provide structurally relevant C–C, N–C, and N–N distance information. Finally, recent applications of TSAR for structure determination of biomolecules will be overviewed.


      PubDate: 2015-03-17T12:15:51Z
       
  • 17O NMR: A “Rare and Sensitive” Probe of Molecular
           Interactions and Dynamics
    • Abstract: Publication date: Available online 13 March 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Franca Castiglione , Andrea Mele , Guido Raos
      This review summarizes recent developments in the area of liquid-state nuclear magnetic resonance spectroscopy of the 17O nucleus. It is structured in sections, respectively, covering (a) general background information, with special emphasis on spin relaxation phenomena for quadrupolar nuclei and in paramagnetic environments, (b) methods for the calculation of 17O NMR parameters, with illustrative results, (c) applications in chemistry and materials science, (d) application to biomolecules and biological systems, and (e) relaxation phenomena, including contrast agents for magnetic resonance imaging. The 17O nucleus emerges as a very sensitive probe of the local environment—including both bonding and nonbonding interactions—and molecular motions.


      PubDate: 2015-03-17T12:15:51Z
       
  • Contributors
    • Abstract: Publication date: 2015
      Source:Annual Reports on NMR Spectroscopy, Volume 84




      PubDate: 2015-03-01T09:08:04Z
       
  • Preface
    • Abstract: Publication date: 2015
      Source:Annual Reports on NMR Spectroscopy, Volume 84
      Author(s): Graham A. Webb



      PubDate: 2015-03-01T09:08:04Z
       
  • Subject Index
    • Abstract: Publication date: 2015
      Source:Annual Reports on NMR Spectroscopy, Volume 84




      PubDate: 2015-03-01T09:08:04Z
       
  • Copyright
    • Abstract: Publication date: 2015
      Source:Annual Reports on NMR Spectroscopy, Volume 84




      PubDate: 2015-03-01T09:08:04Z
       
  • Applications of 1H–15N Long-Range Heteronuclear Shift Correlation
           and 15N NMR in Alkaloid Chemistry
    • Abstract: Publication date: Available online 13 February 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Gary E. Martin , Antony J. Williams
      Applications of long-range 1H–15N heteronuclear shift correlation data to alkaloid structure elucidation are reviewed for the period covering from 2007 to mid-2014. The review covers experiments and parametric considerations, including several new 1H–15N long-range heteronuclear shift correlation methods. Applications of computer-assisted structure elucidation or CASE programs are discussed, followed by applications of covariance-processing methods that can be used to calculate 13C–15N heteronuclear shift correlation spectra. Applications reported in the years prior to 2007 that have been overlooked in previous reviews are then discussed followed by a class-by-class systematic review of applications of 1H–15N long-range heteronuclear shift correlation methods that cover through mid-2014. Studies describing the revision of alkaloid structures that have appeared during the period complete the review.


      PubDate: 2015-02-14T06:22:26Z
       
  • A Review of 91Zr Solid-State Nuclear Magnetic Resonance Spectroscopy
    • Abstract: Publication date: Available online 13 January 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Bryan E.G. Lucier , Yining Huang
      Solid-state NMR (SSNMR) is a powerful probe of the molecular-level geometric, electronic, and magnetic environment about a target nucleus. Significant advances have been made in 91Zr SSNMR spectroscopy since its inception, particularly within the past 25 years. 91Zr is an unfavorable nucleus for SSNMR studies, owing to its small gyromagnetic ratio, low natural abundance, and moderate quadrupole moment. In the past, studies were limited to Zr nuclei residing in high-symmetry local environments, such as metals and Laves-phase materials. The availability of high magnetic fields and advanced pulse sequences, in addition to significant progress in complementary theoretical characterization techniques such as ab initio quantum chemical calculations, has rendered a plethora of Zr environments amenable to 91Zr SSNMR experiments. In this review, we first discuss the background and applications of zirconium, followed by a brief introduction of relevant SSNMR parameters. 91Zr SSNMR experimental techniques employed over the years, along with their benefits and drawbacks, are then discussed in detail. Historical accounts of zero-field and field-swept 91Zr SSNMR experiments from 1964 to 1990 are reviewed, followed by modern pulsed-Fourier transform 91Zr experiments from 1990 to 2000, and recent advances from 2000 to 2014. The wealth of information available from modern 91Zr SSNMR experiments holds great promise for future applications to a variety of Zr systems.


      PubDate: 2015-01-15T00:48:41Z
       
  • Recent Advances in Small Molecule NMR: Improved HSQC and HSQMBC
           Experiments
    • Abstract: Publication date: Available online 13 January 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Laura Castañar , Teodor Parella
      A general description of the latest developments in heteronuclear single-quantum correlation and heteronuclear single-quantum multiple bond correlation experiments designed for small molecules at the natural isotopic abundance is reported. A discussion is made on the details introduced into novel NMR pulse sequences with special emphasis on modern concepts such as fast NMR or pure shift NMR and also on robust techniques affording pure in-phase multiplet patterns, which are amenable for a simpler and a more accurate analysis. The suitability of some of these methods for the quantitative measurement of one-bond and long-range proton–carbon coupling values in molecules in isotropic and weakly aligned anisotropic conditions is also reviewed.


      PubDate: 2015-01-15T00:48:41Z
       
  • Solid-State Covariance NMR Spectroscopy
    • Abstract: Publication date: Available online 13 January 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Kazuyuki Takeda
      Covariance NMR spectroscopy allows acquisition of spin–spin correlation in a more efficient way compared to the traditional two-dimensional Fourier-transformation NMR spectroscopy, leading to reduction in the experimental time or increase in the sensitivity of the spectrum obtainable within a given experimental time. This chapter summarizes recent works on covariance NMR, focusing on its applications to solid-state NMR spectroscopy. In addition to a brief survey of the covariance spectroscopy, an open question of whether “inner-product” spectroscopy is more natural is posted. The usefulness of covariance NMR spectroscopy is presented by exploring its applications to solid-state systems of chemical/biological interest. A number of recent reports to further improve its efficiency or to extend the scope of its applicability are reviewed.


      PubDate: 2015-01-15T00:48:41Z
       
  • Recent Advances in Chlorine, Bromine, and Iodine Solid-State NMR
           Spectroscopy
    • Abstract: Publication date: Available online 13 January 2015
      Source:Annual Reports on NMR Spectroscopy
      Author(s): Patrick M.J. Szell , David L. Bryce
      We survey the latest advances in quadrupolar halogen (35/37Cl, 79/81Br, and 127I) solid-state nuclear magnetic resonance (SSNMR). The reporting period is from August 2008 through to July 2014; prior work has been covered in a previous review from our group (Widdifield et al. [2]). The past 6 years have witnessed a continued growth in the areas of application of chlorine, bromine, and iodine SSNMR. Such areas include the study of halogen-bonded adducts, pharmaceutical polymorphs, inorganic compounds and materials, supported catalysts, ionic liquids, glasses, and more. Many of the new studies focus on the 35/37Cl nuclides due to their relatively favorable spectroscopic properties compared to the 79/81Br and 127I nuclides. The first systematic 35/37Cl SSNMR studies of covalently bonded chlorine in organic and inorganic compounds have been reported. Higher applied magnetic fields and ongoing technique development continue to open new avenues of opportunity for applications of chlorine, bromine, and iodine SSNMR.


      PubDate: 2015-01-15T00:48:41Z
       
  • Copyright
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83




      PubDate: 2014-07-26T20:42:12Z
       
  • Contributors
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83




      PubDate: 2014-07-26T20:42:12Z
       
  • Preface
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Graham A. Webb



      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter One Dynamic Pictures of Proteins by NMR
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Hazime Saitô
      Revealing dynamic pictures of globular or membrane proteins in solution, solid and membrane are undoubtedly essential for understanding their biological functions as well as their physical properties. First, we outline various types of approaches based on solution and solid state NMR experiments, to analyze protein dynamics utilizing their specific spin-relaxation rate parameters, including longitudinal (R 1) and transverse (R 2) relaxation rates in the laboratory frame, nuclear Overhauser enhancement (η), longitudinal relaxation rates (R 1ρ ) in the rotating frame, analysis of dipolar or quadrupolar couplings, chemical shift anisotropy, dynamic interference, chemical exchange, etc. Further, we examine their applications to reveal dynamic pictures of a variety of biologically important globular and membrane proteins, in solution, solid and biomembrane in relation to their biological functions.


      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Five Covariance NMR and Small Molecule Applications
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Martin Jaeger , Ruud L.E.G. Aspers
      Covariance NMR or the processing of NMR data according to statistical principles has grown into a powerful tool for structure elucidation, signal assignments and identification of mixture constituents. Experimental data processing by covariance can either replace or accompany the traditional Fourier transformation. The covariance formalism for NMR spectroscopy is visualized through matrix representations of data arrays or spectra and their algebraic transformations. Illustrative examples are given as simple matrix calculations for the most common covariance processing strategies. Four types of covariance treatments are distinguished for use with 2-dimensional NMR: direct, indirect, unsymmetrical or generalized, and multidimensional covariance. The covariance formalism proved its strength in enhancing spectral resolution, increasing sensitivity or decreasing experiment time, and providing access to spectra displaying correlations between insensitive heteronuclei. In particular, the combination with non-uniform sampling and pure shift or homo-decoupling techniques is discussed. The use of synchronous and asynchronous correlation spectra, as known from other spectroscopic technologies, is reviewed with respect to NMR. Applications to small molecules are collected, providing an introduction to the interpretation and demonstrating the practical aspects, the results and the advantages of the covariance processing strategies, such as improved sensitivity and resolution or the visualization of exotic correlations.


      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Four Solid-State Nuclear Magnetic Resonance in Pharmaceutical
           Compounds
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Gustavo Alberto Monti , Ana Karina Chattah , Yamila Garro Linck
      The solid-state characterization of novel pharmaceutical compounds remains an important issue. Solid-state NMR is one of the techniques of choice to gain information when other techniques are not available. Knowledge of the molecular structure in the solid state can lead to better design and control the behaviour of the drug as it affects important properties such as solubility in aqueous medium. Many different NMR experiments can be performed to obtain either structural or dynamic information on very broad space and time ranges, respectively. Contrary to others techniques, not only crystalline material but also amorphous materials can be studied by SSNMR. These and other aspects make SSNMR a very powerful technique to obtain relevant information on solids pharmaceutical forms. We will discuss the SSNMR most common experiments used to investigate pharmaceutical compounds, including one- and two-dimensional experiments and relaxation time measurements. Additionally, we will mention some aspects of first principle calculation. Also we highlight the importance of NMR as a multinuclear technique. We will focus on SSNMR applied for characterization of new developed active pharmaceutical compounds and formulated drugs. We will pay attention to some particular topics as polymorphism, complexes with cyclodextrin and an emerging issue in pharmaceutical industry as it is the development of cocrystals. NMR crystallography is also discussed.


      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Three Solid-State 17O NMR Studies of Biomolecules
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Alan Wong , Fabrizia Poli
      Since the 1990s, we have witnessed a steady progress in solid-state 17O NMR spectroscopy for biomolecules. Up until today, majority of the reported studies are considered as preliminary works, but significant, for laying the foundations of 17O NMR applications to biological solids. This has taken over 20 years with nearly 100 studies in methodology developments and NMR assessments. Currently, the field is entering an exciting stage where small biomolecules can routinely be characterized and new area of research can be exploited, such as investigations of macromolecules and multi-dimensional correlation experiments. This review provides a summary of the important contributions and millstones in the field, including the methodologies for probing the dilute 17O-spin in biomolecules and the investigations of the nuclear properties in relationships to the oxygen local surroundings.


      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Two Recent Progress in the Solid-State NMR Studies of Short
           Peptides Techniques, Structure and Dynamics
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Agata Jeziorna , Slawomir Kazmierski , Piotr Paluch , Ewa Skorupska , Marek J. Potrzebowski
      In this chapter, progress in the solid-state NMR studies of short peptides published during the last 10 years is reviewed. The chapter is divided into sections. After the preface, Section 2 presents a comprehensive introduction to the modern NMR techniques which are used in structural studies of peptides. Techniques employing fast magic-angle spinning with sample rotation over 40kHz are highlighted. Two-dimensional homo- and heteronuclear correlation experiments with inverse detection (based on J and dipolar interactions) are discussed for spin I =1/2 nuclei as well as for quadrupolar nuclei (I >1/2). Section 3 reviews methodologies which are employed to analysis of molecular dynamics of peptides in the solid state. Tools for inspection of local molecular motions in different time scales such as measurements of relaxation times, chemical shift anisotropies, line-shape analysis of static spectra and heteronuclear dipolar couplings obtained by means of recoupling sequences are shortly discussed. Section 4 is devoted to problem of polymorphism and solvatomorphism. Special attention is paid to NMR study of hydrates and their solid-state transformations. In Section 5, the complementarity of theoretical (GIPAW, GIAO, ONIOM) and NMR methods in structural analysis of peptides in the solid state is reviewed. The attention is paid to the assignment problem, refinement of crystal and molecular structure for disordered peptides and correlations between theoretical and experimental shielding parameters for systems which are under fast exchange regime.


      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Four 1H NMR Spectroscopy and MR Imaging with Hyperpolarised
           Substances
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Dirk Graafen , Sandro Ebert , Oliver Neudert , Lisandro Buljubasich , María Belén Franzoni , Jan Falk Dechent , Kerstin Münnemann
      Despite their wide applicability in natural sciences, NMR and MRI still suffer from their inherently low sensitivity. This can be overcome by hyperpolarisation techniques, such as parahydrogen-induced polarisation and dynamic nuclear polarisation. Here, we focus on the generation of 1H-hyperpolarised substances with both methods. We especially address the severe lifetime issue of the accomplished 1H hyperpolarisation by demonstrating the production of hyperpolarised liquids in a continuous flow fashion and the storage of hyperpolarisation in slowly relaxing singlet states. Another problem of hyperpolarised proton NMR and MRI is the generation of contrast between a small amount of hyperpolarised molecules and a vast thermal background signal. In this contribution, we show the possibility to use the special signal pattern that is inherent to the hyperpolarisation method to generate excellent MRI contrast which may open up unprecedented opportunities to use the standard MRI nucleus 1H, for example, biomedical applications in future.


      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter Five Solid-State 1H NMR Studies of Homonuclear Dipolar Couplings
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Pierre Thureau , Giulia Mollica , Fabio Ziarelli , Stéphane Viel
      We review here the different methodologies used to study 1H homonuclear dipolar couplings in solid-state NMR. Because most protonated powder samples contain clusters of strongly coupled 1H nuclei, structural studies based on the measurement of individual 1H homonuclear dipolar couplings have long been severely restricted. Driven by faster MAS frequencies, higher magnetic fields, pulse sequence and computing developments, major improvements have been achieved in this field over the last decade. We describe here the solid-state NMR techniques that have been developed recently, with special attention to the experiments based on 1H spin diffusion and double-quantum recoupling. For these experiments, a comprehensive description of the spin dynamics involved is provided. Finally, an overview of the most promising emerging techniques is also given.


      PubDate: 2014-04-25T06:41:39Z
       
  • Copyright
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82




      PubDate: 2014-04-25T06:41:39Z
       
  • Contributors
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82




      PubDate: 2014-04-25T06:41:39Z
       
  • Preface
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Graham A. Webb



      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter One NMR Crystallography
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Charlotte Martineau , Jürgen Senker , Francis Taulelle
      During the past decade, NMR crystallography has emerged as a complementary strategy to the usual diffraction techniques for structure determination. Solid-state NMR (ss-NMR) has indeed proved its efficiency, when combined with diffraction data and possibly molecular modelling, for providing the average structure of compounds. As ss-NMR is not restricted to boundary conditions, further insights into parts of crystals that are not necessarily periodic, like distribution of atoms or groups of atoms with similar electron density, local disorder, mobility, etc., can also be obtained. This combined approach has found many applications for a wide range of materials; some of the most recent examples for extended inorganic solids and molecular compounds are reported in this review, highlighting the potential of this approach for a broad variety of research fields from drugs to material science.


      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter Two NMR Studies of Purines☆
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Martin Dračínský , Radek Pohl
      The experimental NMR methods and theoretical calculations of NMR parameters used in the studies of purine derivatives are reviewed. The first part of this chapter brings an overview of the experimental techniques that are commonly used for hydrogen, carbon and nitrogen NMR signal detection and assignment, followed by a detailed discussion of the influence of purine substitution on NMR parameters. The applications of solid-state NMR methods and the calculations of chemical shifts and indirect coupling constants of purines are also reviewed. The second part of this chapter summarises recent applications (since 2005) of these techniques in the studies of purine structure and interactions.


      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter Three Quantification and Visualization of the Anisotropy Effect in
           NMR Spectroscopy by Through-Space NMR Shieldings
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Erich Kleinpeter
      The anisotropy effect of functional groups (respectively the ring-current effect of aryl moieties) in 1H NMR spectra has been computed as spatial NICS (through-space NMR chemical shieldings) and visualized by iso-chemical-shielding surfaces of various size and low(high)field direction. Hereby, the anisotropy/ring-current effect, which proves to be the molecular response property of spatial NICS, can be quantified and can be readily employed for assignment purposes in proton NMR spectroscopy—characteristic examples of stereochemistry and position assignments (the latter in supramolecular structures) will be given. In addition, anisotropy/ring-current effects in 1H NMR spectra can be quantitatively separated from the second dominant structural effect in proton NMR spectra, the steric compression effect, pointing into the reverse direction, and the ring-current effect, by far the strongest anisotropy effect, can be impressively employed to visualize and quantify (anti)aromaticity and to clear up standing physical-organic phenomena as are pseudo-, spherical, captodative, homo- and chelatoaromaticity, to characterize the π-electronic structure of, for example, fulvenes, fulvalenes, annulenes or fullerenes and to differentiate aromatic and quinonoid structures.


      PubDate: 2014-04-25T06:41:39Z
       
  • Copyright
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81




      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Five Dependencies of J-Couplings upon Dihedral Angles on Proteins
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Pedro Salvador
      Indirect spin–spin coupling constants, or simply J-couplings, are one of the most useful and widely used NMR parameters for structure determination. Accurate analytic representation of their structural dependence is crucial for quantitative analysis. The dependence of vicinal J-coupling constants upon the dihedral angle of the coupled nuclei was first established by Karplus more than 50 years ago. Since then, Karplus original equations have been extensively modified and generalized in order to account for different effects upon the J-coupling values. In this work, we critically analyse the use of such Karplus-type equations for the description of the dihedral dependence of J-couplings derived from both experiment and first principles. The use of alternative nonanalytic expressions is also discussed. Finally, we have collected the most accurate J-coupling parameterizations of the recent literature, particularly those that exhibit explicit dependence upon the dihedral angles that govern the backbone and side-chain conformations of polypeptide chains.


      PubDate: 2014-01-11T04:34:01Z
       
  • Preface
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Graham A. Webb



      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter One Recent Advances in Solid-State 67Zn NMR Studies From
           Nanoparticles to Biological Systems
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Yining Huang , Andre Sutrisno
      In this chapter, we summarize the tremendous advances in 67Zn solid-state NMR (SSNMR) spectroscopy and its applications over the last two decades. 67Zn is the only NMR-active isotope of zinc with NMR unfavourable nuclear properties such as a small gyromagnetic ratio, a low natural abundance and a relatively large quadrupole moment. As a result, 67Zn SSNMR spectroscopy had historically been very challenging. However, in recent years, 67Zn SSNMR spectroscopy has increasingly played an important role in characterizing zinc-containing solids. The increased feasibility of 67Zn SSNMR spectroscopy can be credited, in large part, to several factors such as the increased accessibility of ultrahigh-magnetic-field NMR instruments, the development of sensitivity-enhancement techniques for quadrupolar nuclei and the availability of first-principle calculations of NMR parameters of solids. The examples provided in this chapter illustrate that 67Zn SSNMR spectroscopy is indeed a powerful tool for characterizing a wide range of zinc-containing materials from semiconducting nanoparticles to biological systems.


      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Two Acidity Characterization of Solid Acid Catalysts by
           Solid-State 31P NMR of Adsorbed Phosphorus-Containing Probe Molecules
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Anmin Zheng , Feng Deng , Shang-Bin Liu
      Recent developments on acidity characterization of solid acid catalysts, specifically those invoking 31P solid-state nuclear magnetic resonance (SSNMR) spectroscopy using phosphorus-containing molecules as probes, have been summarized. In particular, various 31P SSNMR approaches using trimethylphosphine, diphosphines, and trialkylphosphine oxides (R3PO) will be introduced, and their practical applications for the characterization of important qualitative and quantitative features, namely, type, distribution, accessibility (location/proximity), concentration (amount), and strength of acid sites in various solid acids, will be illustrated.


      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Three Ultrafast Magic Angle Spinning Nuclear Magnetic Resonance
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Michaël Deschamps
      Recent advances in magic angle spinning (MAS) now allow spinning frequencies of 40 to 110kHz to be reached. Ultrafast MAS is achieved in rotors with diameters smaller than around 2mm that produce larger B1 fields for the same amplifier output. Ultrafast MAS has considerably improved the quality of NMR spectra for a large number of samples containing spins with large anisotropic interactions. Paramagnetic samples, fully protonated compounds, or quadrupolar nuclei benefit from being studied at ultrafast MAS rates, as spinning sidebands are more separated, homogeneous interactions are reduced, and coherence lifetimes may be increased. However, as recoupling strategies developed for usual spinning speeds sometimes fail at higher speeds, new methods have successfully been developed to promote magnetization transfer and record correlation spectra.


      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Four The D-HMQC MAS-NMR Technique An Efficient Tool for the
           Editing of Through-Space Correlation Spectra Between Quadrupolar and
           Spin-1/2 (31P, 29Si, 1H, 13C) Nuclei
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Gregory Tricot , Julien Trébosc , Frédérique Pourpoint , Régis Gauvin , Laurent Delevoye
      The D-HMQC (dipolar heteronuclear multiple-quantum coherence) technique is a recently developed NMR pulse sequence particularly suitable for the investigation of spatial proximity between quadrupolar and spin-1/2 nuclei. Compared to the cross-polarisation magic-angle spinning technique applied to a quadrupolar nucleus, D-HMQC does not require time-consuming optimisations and exhibits on the quadrupolar spin a better robustness to irradiation offset and to C q values and radiofrequency field. Furthermore, the high robustness to irradiation offset makes of the D-HMQC sequence the technique of choice for the structural characterisation of materials especially at high magnetic field. We show here how the D-HMQC can be easily implemented and optimised to give access to the structural analysis of silicate-, phosphate-, carbon- and proton-containing materials. An emphasis will be on describing the most popular dipolar recoupling schemes that can be used in that sequence and providing their advantages and drawbacks.


      PubDate: 2014-01-11T04:34:01Z
       
  • Contributors
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81




      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Five Magic Angle Spinning NMR Studies of Protein Assemblies:
           Recent Advances in Methodology and Applications
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Guangjin Hou , Christopher L. Suiter , Si Yan , Huilan Zhang , Tatyana Polenova
      In living organisms, many processes are executed through tightly regulated networks of multi-component macromolecular complexes. Knowledge of structure and dynamics of such assemblies is essential to understanding their biological mechanisms. Solid-state NMR spectroscopy is a prime method for studying macromolecular assemblies, at atomic-level resolution, particularly in systems that are insoluble and lack long-range order. In this report, we review the contemporary magic-angle-spinning (MAS) NMR methods for investigation of proteins assemblies. We describe the progress in multidimensional correlation spectroscopy, recoupling, and decoupling techniques. We discuss emerging methods for recording spectra at MAS frequencies of 40kHz and faster. We review techniques for sensitivity enhancement and fast data collection. We address isotopic labelling approaches to alleviate spectral congestion, facilitate assignments, and highlight specific intra- and intermolecular interactions. Finally, we present recent case studies on exciting and challenging systems, including assemblies of bacteriophages and HIV-1 proteins, cytoskeleton-associated proteins, gas vesicles, type III secretion system, and protein–RNA complexes.


      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter Six Recent Advances in Solution NMR Studies 13C Direct Detection
           for Biomolecular NMR Applications
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Isabella C. Felli , Alessandro Piai , Roberta Pierattelli
      Carbon-13 direct detection NMR provides a complementary tool for biomolecular applications, thanks to the development of a large variety of experimental variants and to recent improvements in instrumental sensitivity. It can be used as a general tool for any protein study and it can provide unique information very relevant for the characterization of a variety of different systems such as paramagnetic proteins and large multimeric protein assemblies, as well as intrinsically disordered proteins. The different properties of 13C respect to 1H, which provide the rational for the experiments developed, are discussed. The technical aspects that needed to be solved, as well as the many experimental variants developed to address different cases, are presented. Application areas where these experiment result particularly useful are also described.


      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter Four Proton NMR Profiling of Food Samples
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Raffaele Lamanna
      1H NMR profiling is an emerging technique for the characterization of food quality, authenticity, origin and stability and for the study of food production, transformation and storage processes. To produce reliable results, a large number of good quality NMR spectra are needed together with suitable processing and pattern recognition algorithms. Different aspects of sample preparation and spectra detection and quantification are discussed together with the most diffused pattern recognition methods which permit to associate NMR spectra to food macroscopic properties. Critical aspects of clustering, classification and regression approaches are analysed and the importance of model validation and data representation emphasized. Finally, the most important applications of 1H NMR profiling to food science are presented.


      PubDate: 2013-09-28T03:30:58Z
       
  • Copyright
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80




      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter Three Quantification of Complex Mixtures by NMR
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): John van Duynhoven , Ewoud van Velzen , Doris M. Jacobs
      NMR has firmly established itself as an analytical tool that can quantify analyte concentrations in complex mixtures in a rapid, cost-effective, accurate and precise manner. Here, the technological advances with respect to instrumentation, sample preparation, data acquisition and data processing over the past decade will be discussed. It will be shown that besides mainstream 1D 1H NMR also homo- and heteronuclear 2D experiments are gaining practical use. An overview will be given of the widespread applications of qNMR in diverse applications areas, ranging from foods, biomedicine to natural and pharmaceutical product analysis. Yet, qNMR is still limited to the quantification of a limited number of target compounds. Considering the current rate of developments in NMR acquisition and data processing, it is envisaged that in the near future a much wider range of analytes can be simultaneously assessed in a routine manner at even lower operational cost.


      PubDate: 2013-09-28T03:30:58Z
       
  • Contributors
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80




      PubDate: 2013-09-28T03:30:58Z
       
  • Preface
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): G.A. Webb



      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter One NMR Studies of Crown Ether–Cyclodextrin Complexes
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Błażej Gierczyk
      Formation of highly ordered systems is one of the most fascinating phenomenon studied by chemistry. This paper presents the current state of knowledge of the interactions between two classes of supramolecular ligands: cyclodextrins and crown ethers, as well as the formation of double-encapsulated systems, containing metal ion inside the cavity of the bonded crown ether. Besides of the simple crown ethers, the complexation of their thia- and aza-analogues is also discussed.


      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter Two 15N and 31P NMR Coordination Shifts in Transition Metal
           Complexes with Nitrogen- and Phosphorus-Containing Heterocycles
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Leszek Pazderski
      A review with 351 references. It collects the 15N and 31P NMR data for ca. 390 and ca. 340, respectively, complexes of transition metal ions such as Ni(0), Pd(0), Pt(0), Ni(II), Pd(II), Pt(II), Pd(IV), Pt(IV), Co(−1), Rh(−1), Rh(I), Ir(I), Co(III), Rh(III), Ir(III), Fe(−2), Ru(−2), Fe(II), Ru(II), Os(II), Cu(I), Ag(I), Au(I), Au(III), Zn(II), Cd(II), and Hg(II) with nitrogen-containing heterocycles (azines, azoles and azoloazines like purines or 1,2,4-triazolo-[1,5a]-pyrimidines), and their phosphorus analogues (phosphinines and phospholes). The 15N and 31P NMR coordination shifts, that is, the differences between 15N or 31P chemical shifts of the same nitrogen or phosphorus in the molecules of the complex and the ligand (Δ 15N coord = δ 15N compl − δ 15N lig; Δ 31P coord = δ 31P compl − δ 31P lig), have been discussed in relation to some structural features of the reviewed coordination compounds, mainly to the type of the metal central ion and the donor atom in trans-position in respect to the concerned 15N or 31P nucleus.


      PubDate: 2013-09-28T03:30:58Z
       
 
 
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