New Developments in NMR – serie

This unique book describes the latest information in the fundamental understanding of the biophysics and biochemistry of articular cartilage using the state-of-the-art practices in NMR and MRI. This is the first book of its kind, written by physicists and chemists on this important tissue, whose degradation contributes to osteoarthritis and related joint diseases. Connecting the fundamental science with the clinical imaging applications, the experts Editors provide an authoritative addition to the literature. Ideal for practising physical scientists and radiologists with an interest in the fundamental science as well as instrument manufacturers and clinical researchers working with articular cartilage.

This book covers the recent NMR studies with the application of gaseous molecules. Among the comprehensively discussed aspects of the area it includes in particular: new multinuclear experiments that deliver spectral parameters of isolated molecules and provide the most accurate values of nuclear magnetic shielding, isotropic spin–spin coupling and relaxation times; advanced, precise and correct theoretical descriptions of spectral parameters of molecules as well as the application of gas-phase NMR measurements to chemical analysis and medicine.The progress of research in these fields is enormous and has rapidly changed our knowledge and understanding of molecular parameters in NMR spectroscopy. For example, accurate studies of the shielding for isolated molecules allow the exact determination of nuclear magnetic dipole moments, the calculated values of spectral parameters can be verified by precise gas-phase NMR measurements, and the application of hyperpolarized noble gases provides excellent MRI pictures of lungs. Aimed at graduates and researchers in spectroscopy, analytical chemistry and those researching the applications of NMR in medicine, this book presents the connections between sophisticated experiments, the theory of magnetic parameters and the exploration of new methods in practice.

With the increasing role of porous solids in conventional and newly emerging technologies, there is an urgent need for a deeper understanding of fluid behaviour confined to pore spaces of these materials especially with regard to their transport properties. From its early years, NMR has been recognized as a powerful experimental technique enabling direct access to this information. In the last two decades, the methodological development of different NMR techniques to assess dynamic properties of adsorbed ensembles has been progressed. This book will report on these recent advances and look at new broader applications in engineering and medicine. Having both academic and industrial relevance, this unique reference will be for specialists working in the research areas and for advanced graduate and postgraduate studies who want information on the versatility of diffusion NMR.

This volume focuses on solution and solid-state NMR of carbohydrates, glycoproteins, glyco-technologies, biomass and related topics. It is estimated that at least 80% of all proteins are glycoproteins. Because of the complexity, heterogeneity and flexibility of the sugar chains, the structural biology approaches for glycoconjugates have been generally avoided. NMR techniques although well established for structural analyses of proteins and nucleic acids, cannot be simply applied to this complex class of biomolecules. Nonetheless, recently developed NMR techniques for carbohydrates open the door to conformational studies of a variety of sugar chains of biological interest. NMR studies on glycans will have significant impact on the development of vaccines, adjuvants, therapeutics, biomarkers and on biomass regeneration.In this volume, the Editors have collected the most up-to-date NMR applications from experts in the field of carbohydrate NMR spectroscopy. Timely and useful, not only for NMR specialists, it will appeal to researchers in the general field of structural biology, biochemistry and biophysics, molecular and cellular biology and material science.

As a practical reference guide for designing and performing experiments, this book focuses on the five most common classes of contrast agents for MRI namely gadolinium complexes, chemical exchange saturation transfer agents, iron oxide nanoparticles, manganese complexes and fluorine contrast agents. It describes how to characterize and evaluate them and for each class, a description of the theory behind their mechanisms is discussed briefly to orient the new reader. Detailed subchapters discuss the different physical chemistry methods used to characterize them in terms of their efficacy, safety and in vivo behavior. Important consideration is also given to the different physical properties that affect the performance of the contrast agents. The editors and contributors are at the forefront of research in the field of MRI contrast agents and this unique, cutting edge book is a timely addition to the literature in this area.

This book is aimed at informing organic chemists and natural products chemists on the use of NMR for structure elucidation to enable them to ensure they yield the most reliable possible data in the minimum possible time. It covers the latest pulse sequences, acquisition and processing methods, practical areas not covered in most texts e.g. detailed consideration of the relative advantages and disadvantages of different pulse sequences, choosing acquisition and processing parameters to get the best possible data in the least possible time, pitfalls to avoid and how to minimize the risks of getting wrong structures. Useful in industrial, pharma or research environments, this reference book is for anyone involved with organic chemistry research and, in particular, natural products research requiring advice for getting the best results from the NMR facilities.

Solid-state NMR covers an enormous range of material types and experimental techniques. Although the basic instrumentation and techniques of solids NMR are readily accessible, there can be significant barriers, even for existing experts, to exploring the bewildering array of more sophisticated techniques. In this unique volume, a range of experts in different areas of modern solid-state NMR explain about their area of expertise, emphasising the “practical aspects” of implementing different techniques, and illustrating what questions can and cannot be addressed. Later chapters address complex materials, showing how different NMR techniques discussed in earlier chapters can be brought together to characterise important materials types. The volume as a whole focusses on topics relevant to the developing field of “NMR crystallography” – the use of solids NMR as a complement to diffraction crystallography. This book is an ideal complement to existing introductory texts and reviews on solid-state NMR. New researchers wanting to understand new areas of solid-state NMR will find each chapter to be the equivalent to spending time in the laboratory of an internationally leading expert, learning the hints and tips that make the difference between knowing about a technique and being ready to put it into action. With no equivalent on the market, it will be of interest to every solid-state NMR researcher (academic and postgraduate) working in the chemical sciences.

The combination of two leading imaging techniques – magnetic resonance imaging and positron emission tomography – is poised to have a large impact and has recently been a driver of research and clinical applications. The hybrid instrument is capable of acquiring both datasets simultaneously and this affords a number of advantages ranging from the obvious, two datasets acquired in the time required for one, through to novel applications. This book describes the basics of MRI and PET and then the technical issues and advantages involved in bringing together the two techniques. Novel applications in preclinical settings, human imaging and tracers are described.The book is for students and scientists entering the field of MR–PET with an MRI background but lacking PET or vice versa. It provides practical details from experts working in the area.

Paramagnetic NMR is a growing technique that represents an increasingly important tool for the investigation of biomolecules. This book presents an update and overview of the paramagnetic NMR phenomena and effects as well as guidelines for practical implementation of state-of-the-art experiments. All experiments are supported by a solid theoretical foundation. Areas mentioned are the development of solid state NMR, the use of paramagnetic tags providing information on the structure and mobility of the investigated systems, and dynamic nuclear polarization to increase sensitivity.Compiled by experts in the field, this book has international appeal for researchers as well as students interested in magnetic resonance and structural biology who require experimental support and accessible information.

Gels are used in a large variety of commercial and scientific products from drug delivery systems and food science to biomedical sensors. They also are invaluable in MRI physics research where they mimic biological tissue and in radiotherapy quality assurance where they are used to capture the three dimensional radiation dose distribution. This unique book discusses the state-of-the-art of NMR and MRI techniques in studying the physics and chemistry of gel systems, in their application as MRI phantoms and as three dimensional radiation dosimeters. The first part of the book will cover the fundamental physical concepts of gels and the NMR techniques to study gel systems. The second part is dedicated to the application of gels in the life sciences and in the medical practice to validate radiotherapy and new MRI techniques.Filling the gap in literature, this volume provides the scientific reader with an extensive overview of possible techniques and methods to study the interesting properties and applications of gels. For the MRI researcher and medical physicist, the book will be a valuable resource in using gel phantoms for validating contemporary MRI techniques and radiotherapy treatments.

Field-cycling NMR relaxometry is evolving into a methodology of widespread interest with recent technological developments resulting in powerful and versatile commercial instruments. Polymers, liquid crystals, biomaterials, porous media, tissue, cement and many other materials of practical importance can be studied using this technique.This book summarises the expertise of leading scientists in the area and the editor is well placed, after four decades of working in this field, to ensure a broad ranging and high quality title. Starting with an overview of the basic principles of the technique and the scope of its use, the content then develops to look at theory, instrumentation, practical limitations and applications in different systems. Newcomers to the field will find this book invaluable for successful use of the technique. Researchers already in academic and industrial settings, interested in molecular dynamics and magnetic resonance, will discover an important addition to the literature.

In-cell NMR spectroscopy is a relatively new field. Despite its short history, recent in-cell NMR-related publications in major journals indicate that this method is receiving significant general attention. This book provides the first informative work specifically focused on in-cell NMR. It details the historical background of in-cell NMR, host cells for in-cell NMR studies, methods for in-cell biological techniques and NMR spectroscopy, applications, and future perspectives. Researchers in biochemistry, biophysics, molecular biology, cell biology, structural biology as well as NMR analysts interested in biological applications will all find this book valuable reading.

Since the introduction of FT-NMR spectroscopy around five decades ago, NMR has achieved significant advances in hardware and methodologies, accompanied with the enhancement of spectral resolution and signal sensitivity. Rapid developments in the polymers field mean that accurate and quantitative characterization of polymer structures and dynamics is the keystone for precisely regulating and controlling the physical and chemical properties of the polymer. This book specifically focuses on NMR investigation of complex polymers for the polymer community as well as NMR spectroscopists, and will push the development of both fields. It covers the latest advances, for example high field DNP and ultrafast MAS methodologies, and show how these novel NMR methods characterize various synthetic and natural polymers.

The idea that a long-lived form of spin order, namely singlet order, can be prepared from nuclear spin magnetisation first emerged in 2004. The unusual properties of singlet order–its long lifetime and the fact that it is NMR silent but interconvertible into other forms of NMR active order—make it a ‘smart tag’ that can be used to store information for a long time or through distant space points. It is not unexpected then, that since its first appearance, this idea has caught the attention of research groups interested in exploiting this form of order in different fields of research spanning from biology to materials science and from hyperpolarisation to quantum computing. This first book on the subject gives a thorough description of the various aspects that affect the development of the topic and details the interdisciplinary applications. The book starts with a section dedicated to the basic theories of long-lived spin order and then proceeds with a description of the state-of-the-art experimental techniques developed to manipulate singlet order. It then concludes by covering the generalization of the concept of singlet order by introducing and discussing other forms of long-lived spin order.

The medical MRI community is by far the largest user of diffusion NMR techniques and this book captures the current surge of methods and provides a primary source to aid adoption in this field. There is a trend to adapting the more advanced diffusion encoding sequences developed by NMR researchers within the fields of porous media, chemical engineering, and colloid science to medical research. Recently published papers indicate great potential for improved diagnosis of the numerous pathological conditions associated with changes of tissue microstructure that are invisible to conventional diffusion MRI. This book disseminates these recent developments to the wider community of MRI researchers and clinicians. The chapters cover the theoretical basis, hardware and pulse sequences, data analysis and validation, and recent applications aimed at promoting further growth in the field. This is a fast moving field and chapters are written by key MRI scientists that have contributed to the successful translation of the advanced diffusion NMR methods to the context of medical MRI, from global locations.

Energy storage material is a hot topic in material science and chemistry. During the past decade, nuclear magnetic resonance (NMR) has emerged as a powerful tool to aid understanding of the working and failing mechanisms of energy storage materials and devices. The aim of this book is to introduce the use of NMR methods for investigating electrochemical storage materials and devices. Presenting a comprehensive overview of NMR spectroscopy and magnetic resonance imaging (MRI) on energy storage materials, the book will include the theory of paramagnetic interactions and relevant calculation methods, a number of specific NMR approaches developed in the past decade for battery materials (e.g. in situ, ex situ NMR, MRI, DNP, 2D NMR, NMR dynamics) and case studies on a variety of related materials. Helping both NMR spectroscopists entering the field of batteries and battery specialists seeking diagnostic methods for material and device degradation, it is written by leading authorities from international research groups in this field.

NMR crystallography has blossomed as a focussed field of research in recent years and is now acknowledged as such by the International Union of Crystallography. The term ‘NMR crystallography’ itself has proven to be inclusive of many NMR-centric approaches which seek to solve or refine crystal structures. Since the publication of a seminal book over ten years ago, there have been numerous advances in experimental methodology, in computational tools, and in the fruitful combination of these to provide new insights into structure and dynamics in a range of solid materials. This book presents insightful contributions describing these advances as well as a broad range of cutting-edge applications to small molecules, pharmaceuticals, biomolecules, energy materials, and more. It highlights the complementarity of NMR, diffraction, and computational approaches and presents several examples where complete structure solutions are only possible via this synergy. Striking a balance between appealing to NMR experts and those outside the field, it will appeal to practitioners of diffraction-based crystallography and computational and theoretical chemists.

NMR has the unique ability to analyse the structure and dynamics of proteins in physiological conditions and directly connect these characteristics to their function. However, in routine studies, the size limitations of the biomolecular systems still present challenges. The field continues to develop methodology and instrumentation, pushing their frontiers and redefining limitations, and research into the understanding of how membrane proteins and supramolecular protein complexes can dynamically change their structures to exert their biological and pharmacological functions are producing results.This book presents detailed descriptions of the methodologies for structurally analysing large molecular weight systems along with the landmark achievements in the NMR analysis of membrane proteins and supramolecular protein complexes. Other structural technologies that complement NMR-derived information are discussed. Describing the current state of the art in this field, this book attempts to illuminate the challenges that still need to be addressed to realize the full potential of NMR.This book covers hot research fields beneficial not only to NMR specialists but also to biologists, biochemists, molecular biologists and medicinal chemists. Providing comprehensive research examples, it will be of benefit to postdocs and PhD candidates, enabling them to improve the design of their experiments. Since membrane proteins and supramolecular complexes contain many drug targets, researchers in the pharmaceutical industry will also find information of interest here.

Processes in soils, with special focus on plant–soil interaction, are hot economic and social topics driven by climate change and its impact on human nutrition. Following the pioneering work in the 1980s and early 1990s, nuclear magnetic resonance (NMR), magnetic resonance imaging (MRI) and mobile technologies have become important research methods in this area.This book highlights NMR in the space and time domains as a non-invasive and versatile method for elucidating processes in plants, soils and their interactions. The field is currently undergoing rapid development, driven on the one hand by the increasing pressure to contribute to food security and on the other hand by the increasing availability of new technologies. The book makes the methods accessible to non-NMR specialists and, conversely, promotes the further development of NMR and MRI from the user's perspective. It opens with a section reviewing the essential NMR and MRI basics for plants and soils and revisits the first investigations from the 1980s. Section two then covers NMR and MRI of soils and soil materials while the third section deals with the study of plants and plant products. The focus in both areas is the new development of mobile NMR devices from centimetre to field scale, which enables the investigation of plants and soils in situ. In addition, the coupling of MRI with numerical soil and plant physical models is highlighted. With editors and authors contributing the state of the art of plant and soil NMR and MRI, this book defines the potential applications for researchers looking at how these new topics can enhance their research and understanding in the coming decades.

NMR spectroscopy is one of the most useful tools to get reliable information about both the geometrical and the electronic structures of small-size (containing a few atoms) to large-size (containing thousands of atoms) molecules. It can also give information about subtle and intrinsic characteristics of those molecules or chemical processes in which the nuclei that resonate by NMR are involved. To get this information requires both the computation and theoretical analysis of the spectroscopic parameters. This book provides a basic presentation, which is as thorough as possible, of the most commonly used theories and models for the theoretical understanding and calculation of the spectroscopic parameters of NMR spectroscopy. This information is combined with their applications in both model systems and complex systems, the analysis of a few of the newest effects together with highly accurate calculations for small-size molecules and their calculations in large-sized compounds, ionic liquids, heavy-atom containing systems, lanthanide and actinide systems and solid-state quantum systems. The authors have been encouraged to present the most insightful ideas and the most important findings that one can get from NMR spectroscopy as well as its limitations or drawbacks.This book is aimed at undergraduate and graduate students, specialists and, possibly, industry workers who will find information about the theoretical developments that have been performed in the last decade enabling them to achieve highly accurate calculations and understandings that were not available previously. The book also offers clarity in the exposition of abstract concepts that are not usually communicated, together with simple and complex applications.

Modern research in biology increasingly relies on multiple techniques for describing structures and mechanisms. This book provides an overview of the contemporary integrated biology approaches for solving structures and understanding mechanisms of complex biological systems. It includes several methodology chapters discussing the current developments in the areas of cryo-electron microscopy (EM) and cryo-electron tomography (ET), computational biophysics, solution NMR spectroscopy, solid-state NMR spectroscopy and dynamic nuclear polarization (DNP), electron paramagnetic resonance (EPR), (photo-)chemically induced dynamic nuclear polarization (CIDNP), X-ray crystallography and small-angle X-ray and neutron scattering (SAXS/SANS). Several subsequent chapters demonstrate how these methods are used in synergy to address problems at the forefront of structural biology, with particular emphasis on examples where individual techniques are insufficient. Examples of biological systems include membrane proteins, viral protein assemblies, cytoskeleton protein assemblies, photosynthetic reaction centers, large enzyme complexes and whole cells.The book is targeted to both the current practitioners of structural biology and scientists who are interested in entering the fields of structural biology or biophysical chemistry.

NMR spectroscopy has found a wide range of applications in life sciences over recent decades. Providing a comprehensive amalgamation of the scattered knowledge of how to apply high-resolution NMR techniques to biomolecular systems, this book will break down the conventional stereotypes in the use of NMR for structural studies. The major focus is on novel approaches in NMR which deal with the functional interface of either protein-protein interactions or protein-lipid interactions. Bridging the gaps between structural and functional studies, the Editors believe a thorough compilation of these studies will open an entirely new dimension of understanding of crucial functional motifs. This in turn will be helpful for future applications into drug design or better understanding of systems. The book will appeal to NMR practitioners in industry and academia who are looking for a comprehensive understanding of the possibilities of applying high-resolution NMR spectroscopic techniques in probing biomolecular interactions.

Molecular chaperones are critical to control protein quality in all living cells. Understanding chaperone function at the atomic level, and in particular its mode of interaction with client proteins, is crucial to understanding the fundamental roles chaperones play in biology. This book fills a gap in the literature by comprehensively summarizing and discussing new advanced experimental techniques for their analysis. Providing a comprehensive overview of advanced biophysical methods for the characterization of molecular mechanisms of molecular chaperones, the majority of the contributions are NMR methodology. This is the method of choice for atomic resolution studies of such systems. Additional notable biophysical approaches are considered to present all relevant current developments in exploring chaperone function and the transient and dynamic interactions with their client proteins.The book is targeted at both current practitioners of structural biology and biophysical chemistry and scientists who are interested in entering the field. It could be useful for graduate students as supplementary reading.

Written by active investigators in the field, this book describes state-of-the-art methods that can accelerate the acquisition of 2D NMR spectra in solution-state NMR. The acquisition of fast multi-dimensional NMR data has motivated numerous ground-breaking developments in NMR pulse sequences and associated data processing methods. These in turn have revolutionized the way 2D NMR acquisitions are performed, at the same time broadening the scope of applications of 2D NMR.The first part of the book provides an in-depth description of the concepts and implementation of major fast 2D NMR methods. The second part follows with illustrations of how such methods can be used in applications that require the acquisition of fast 2D NMR spectra, from reaction monitoring to hyperpolarization, including applications to a broad variety of samples and experimental conditions.Appealing to readers from both the methodology and applications communities, this title will fill a gap in the market for a book focused on small molecule NMR, and researchers from both academia and industry will find a rich plethora of knowledge.

As new porous materials, metal organic frameworks (MOFs) and covalent organic frameworks (COFs) have been receiving an abundance of research interest in recent years. This book is the first comprehensive title to cover solid state NMR, 129Xe NMR and diffusion NMR methods that have been applied to solve the key scientific issues in the MOFs and COFs research like structural determination, examination of the local structures and host-guest interactions. Structural Information is crucial not only to understand the synthetic mechanisms but also to establish the structure-activity relationship of MOFs and COFs. In comparison to single-crystal X-ray diffraction and high-resolution electron microscopy, solid state NMR provides determinative or complementary information regarding MOFs and COFs. This book will benefit researchers who are interested in structural identification but have little expertise in NMR. It bridges a gap in knowledge and provides a unique reference work in this field of research.

How can we study one of the most elusive molecular properties, chirality, using nuclear interactions with the magnetic field that are apparently insensitive to handedness? This book answers this question from the physicochemical point of view by providing a clear, coherent, and comprehensive review of methods used in NMR studies of chirality.Presented arguments based on fundamental physical and chemical laws and in-depth descriptions of new methods utilizing purely physical interactions are mainly addressed to spectroscopists in both academia and industry. The introductory chapters provide the reader with the basics of NMR spectroscopy as a tool for the study of chiral compounds, and those more interested in the methods of chiral discrimination will benefit from the brief description of their common points and reasons why some of them may or may not work. In the following chapters, the book shows rapid progress in a newly emerging field of chirality-sensitive NMR, in particular, a search for effects that give direct information about the absolute configuration of a molecule.

Global climate change is the most important challenge humankind is facing in the modern era. One of the main scientific concerns is the monitoring of contaminants in the environment, which require the right environmental remediation strategies. In this context, nuclear magnetic resonance (NMR) techniques have a very important role in enabling the discovery of how pollutants are transformed, how they can move and how they can affect human health.This book discusses the present and the future perspectives of NMR techniques for environmental evaluations. It covers, amongst other topics, the importance of NMR as a contamination discovery tool, how to improve sensitivity in environmental NMR, and multiphase NMR for measurement of samples in their natural state. Samples include lubricant oils, soils and porous media. Due to the direct relationship between the environment and human health, there is information dedicated to the use of magnetic resonance imaging (MRI) to monitor human health as related to environmental pollution. There is also a chapter on how NMR is used in cultural heritage to measure artefacts directly affected by environmental pollution.Filling a gap in the literature, the book is for researchers explaining how to apply their knowledge of NMR techniques to solve environmental problems, and for students who want to deepen their understanding of this topic.

Computer-Assisted Structure Elucidation (CASE) systems are a combination of software algorithms and tools to support and enable chemists and spectroscopists engaged in the process of molecular structure elucidation via the analysis of spectroscopic data. These expert systems dramatically reduce the time associated with structure elucidation and improve the reliability of the results. Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation describes the principles on which these expert systems for spectroscopic structure elucidation are based and concisely explains the algorithmic concepts behind the programs. The authors use their own personal experiences in the development of the Structure Elucidator (StrucEluc) CASE software system to discuss the present state-of-the-art in computer-assisted structure elucidation. Scientists that are presently using CASE systems will be interested in the algorithms and modern approaches and for organizations that are currently using the StrucEluc platform the book is designed to help researchers understand the strategies behind CASE as well as details regarding the StrucEluc platform. For scientists that have never used CASE systems they will now have access to all necessary information to understand CASE systems for mastering this new and very effective approach to structure elucidation. The authors overall goal is writing this book is to produce the 'must read' definitive text that will represent the results of decades of work to develop computer-assisted structure elucidation software systems. CASE systems are now powerful software tools commonly outperforming and correcting human interpretations of data. This book will also provide an historical perspective of the work of the founding fathers of the technique and identify the challenges that have been overcome to produce modern CASE systems.

This book presents a review of recent developments in NMR applications in pharmaceutical research. Consideration is given to consolidated and emerging techniques and methods in NMR, many of which are not widely applied but are likely to provide new opportunities for drug design.The first part of the book is dedicated to the description of NMR as a tool for the analysis of chemicals and interaction with targets. Particular emphasis is put on applications with unexploited potential for drug discovery and development. The next seven chapters describe NMR approaches to investigate in vivo models of interest in drug discovery and development, with the attention focused on anatomy, function, metabolism and molecular-cellular aspects. Finally, consideration is given to the application of in vivo NMR to the identification and characterization of biomarkers with the aim of monitoring the outcome of therapeutic intervention in selected human diseases, including the study of drug metabolism and toxicity.Aimed at NMR spectroscopists and pharmaceutical scientists, this title will be invaluable at putting NMR within context in its role in drug discovery and development. This resource will be essential reading for those both new and already active in these areas.