High Resolution Compact Nmr Spectroscopy For Structure Elucidation Process Control And Reaction Monitoring
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High Resolution Compact Nmr Spectroscopy For Structure Elucidation Process Control And Reaction Monitoring
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Author : Kawarpal Singh
language : en
Publisher:
Release Date : 2018*
High Resolution Compact Nmr Spectroscopy For Structure Elucidation Process Control And Reaction Monitoring written by Kawarpal Singh and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018* with categories.
Methods For Structure Elucidation By High Resolution Nmr
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Author : G. Batta
language : en
Publisher: Elsevier
Release Date : 1997-12-04
Methods For Structure Elucidation By High Resolution Nmr written by G. Batta and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-12-04 with Science categories.
Nuclear Magnetic Resonance Spectroscopy (NMR) is now widely regarded as having evolved into a subscience. The field has become immensely diverse, ranging from medical use through solid state NMR to liquid state applications, with countless books and scientific journals devoted to these topics. Theoretical as well as experimental advance continues to be rapid, and has in fact accelerated by many novel innovations. This multi-authored book focuses on the latest developments in the rapidly evolving field of high resolution NMR, specifically with a view to applications on the structure elucidation of organic molecules of moderate molecular weight. Conceptually it differs from basic educational texts, hard-core scientific papers and regular review articles in that each chapter may be regarded as the authors' personal account of their special insights and results that crystallised after several years of research into a given topic. The book revolves around several themes and offers a handful of scientific "gems" of various colors, reflecting the great diversity of NMR. It contains 16 loosely connected chapters written by some of today's most accomplished NMR scientists in the world. Each chapter is a unique synthesis of the authors' previous research results in the given field, and thus projects special insights. Much emphasis has been given to the latest developments in NMR, in particular to selective pulses and pulsed field gradients. As a part of the series "Analytical Spectroscopy Library", with subsequent editions coming along this book should provide a platform for future research accounts of similar flavor. The material is presented in a mostly non-mathematical fashion, and is intended mainly for chemists, application NMR scientists and students with already some background in NMR. Some of the chapters slightly overlap in the discussed topics, which is particularly exciting in terms of gaining insight into the same area from different angles.
High Resolution Nmr Techniques In Organic Chemistry
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Author : Timothy D.W. Claridge
language : en
Publisher: Elsevier
Release Date : 2016-04-22
High Resolution Nmr Techniques In Organic Chemistry written by Timothy D.W. Claridge and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-22 with Science categories.
High-Resolution NMR Techniques in Organic Chemistry, Third Edition describes the most important NMR spectroscopy techniques for the structure elucidation of organic molecules and the investigation of their behaviour in solution. Appropriate for advanced undergraduate and graduate students, research chemists and NMR facility managers, this thorough revision covers practical aspects of NMR techniques and instrumentation, data collection, and spectrum interpretation. It describes all major classes of one- and two-dimensional NMR experiments including homonuclear and heteronuclear correlations, the nuclear Overhauser effect, diffusion measurements, and techniques for studying protein–ligand interactions. A trusted authority on this critical expertise, High-Resolution NMR Techniques in Organic Chemistry, Third Edition is an essential resource for every chemist and NMR spectroscopist.
Optimal Control In The High Resolution Nmr Spectroscopy Transfer Elements And Their Application For Structure Elucidation
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Author : Sebastian Ehni
language : en
Publisher:
Release Date : 2013
Optimal Control In The High Resolution Nmr Spectroscopy Transfer Elements And Their Application For Structure Elucidation written by Sebastian Ehni and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with categories.
Compact Nmr
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Author : Bernhard Blümich
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2014-08-22
Compact Nmr written by Bernhard Blümich and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-22 with Technology & Engineering categories.
The goal of this book is to provide an introduction to the practical use of mobile NMR at a level as basic as the operation of a smart phone. Each description follows the same didactic pattern: introduction, basic theory, pulse sequences and parameters, beginners-level measurements, advanced-level measurements, and data processing. Nuclear Magnetic Resonance (NMR) spectroscopy is the most popular method for chemists to analyze molecular structures while Magnetic Resonance Imaging (MRI) is a non-invasive diagnostic tool for medical doctors that provides high-contrast images of biological tissue depicting the brain function and the beating heart. In both applications large super-conducting magnets are employed which magnetize atomic nuclei of an object positioned inside the magnet. Their circulating motion is interrogated by radio-frequency waves. Depending on the operating mode, the frequency spectrum provides the chemist with molecular information, the medical doctor with anatomic images, while the materials scientist is interested in NMR relaxation parameters, which scale with material properties and determine the contrast in magnetic resonance images. Recent advances in magnet technology led to a variety of small permanent magnets, by which NMR spectra, images, and relaxation parameters can be measured with mobile and low-cost instruments.
Modern Nmr Approaches To The Structure Elucidation Of Natural Products
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Author : Antony Williams
language : en
Publisher: Royal Society of Chemistry
Release Date : 2015-09-24
Modern Nmr Approaches To The Structure Elucidation Of Natural Products written by Antony Williams and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-09-24 with Science categories.
Strychnine’s poisonous nature was known in 16th century Europe, and the alkaloid was isolated in pure form for the first time in 1818. Then began a more than century-long quest to unravel the structure of strychnine that led to two Nobel prizes, clearly without the assistance of the modern spectroscopic methods to which we now have access. In his 1963 report of the synthesis, Woodward said, "The tangled skein of atoms which constitutes its molecule provided a fascinating structural problem that was pursued intensively during the century just past, and was solved finally only within the last decade." The structure elucidation of complex natural products is facilitated today by access to modern instrumentation and experimental techniques. Using a modern 600 MHz NMR spectrometer equipped with a 1.7 mm cryogenic probe and a 1 mg sample, it is now possible to acquire a comprehensive suite of 2D NMR spectra that rigorously characterizes the complex structure of strychnine in a scant 24 hours. When the 2D NMR data are combined with Computer-Assisted Structure Elucidation methods, the structure can be solved in mere seconds. It is against this historical backdrop that these two volumes regarding the Structure Elucidation of Natural Products by NMR is set. Volume 1 discusses contemporary NMR approaches including optimized and future hardware and experimental approaches to obtain both the highest quality and most appropriate spectral data for analysis. Volume 2 considers data processing and algorithmic based analyses tailored to natural product structure elucidation and reviews the application of NMR to the analysis of a series of different natural product families including marine natural products, terpenes, steroids, and carbohydrates. These books, bringing together acknowledged experts, uniquely focus on the combination of experimental approaches and modern hardware and software applied to the structure elucidation of natural products. The volumes will be an essential resource for NMR spectroscopists, natural product chemists and industrial researchers working on natural product analysis or the characterization of impurities and degradation products of pharmaceuticals that can be scarce as natural product samples.
High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures
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Author :
language : en
Publisher: Newnes
Release Date : 2013-06-08
High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures written by and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.
The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the last several decades is observed in both experimental capabilities and theoretical approaches to study the spectral parameters. The scope of NMR spectroscopy for studying a large series of molecular problems has notably broadened. However, at the same time, it requires specialists to fully use its potentialities. This is a notorious problem and it is reflected in the current literature where this spectroscopy is typically only used in a routine way. Also, it is seldom used in several disciplines in which it could be a powerful tool to study many problems. The main aim of this book is to try to help reverse these trends.This book is divided in three parts dealing with 1) high-resolution NMR parameters; 2) methods for understanding high-resolution NMR parameters; and 3) some experimental aspects of high-resolution NMR parameters for studying molecular structures. Each part is divided into chapters written by different specialists who use different methodologies in their work. In turn, each chapter is divided into sections. Some features of the different sections are highlighted: it is expected that part of the readership will be interested only in the basic aspects of some chapters, while other readers will be interested in deepening their understanding of the subject dealt with in them. Shows how NMR parameters are useful for structure assignment as well as to obtain insight on electronic structures Emphasis on conceptual aspects Contributions by specialists who use the discussed methodologies in their everyday work
Biological Nmr Spectroscopy
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Author : John L. Markley
language : en
Publisher: Oxford University Press
Release Date : 1997-01-30
Biological Nmr Spectroscopy written by John L. Markley and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-01-30 with Science categories.
This book presents a critical assessment of progress on the use of nuclear magnetic resonance spectroscopy to determine the structure of proteins, including brief reviews of the history of the field along with coverage of current clinical and in vivo applications. The book, in honor of Oleg Jardetsky, one of the pioneers of the field, is edited by two of the most highly respected investigators using NMR, and features contributions by most of the leading workers in the field. It will be valued as a landmark publication that presents the state-of-the-art perspectives regarding one of today's most important technologies.
A Framework For Automated Structure Elucidation From Routine Nmr Spectra And Applications And Mechanics Of Organic Reactions In Alkali Salt Media
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Author : Zhaorui Huang
language : en
Publisher:
Release Date : 2022
A Framework For Automated Structure Elucidation From Routine Nmr Spectra And Applications And Mechanics Of Organic Reactions In Alkali Salt Media written by Zhaorui Huang and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022 with categories.
Methods to automate structure elucidation of organic molecules have the potential to accelerate chemical discovery and are critical for the broad application of automated high-throughput experimentation platforms. Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful methods for elucidating unknown structures because NMR spectra have a high information content that encodes the local environments of atoms that make up organic molecules. However, the analysis of NMR data requires a trained chemist and even for experts it is often time-consuming and error-prone. The first part of this dissertation describes the development and initial application of a machine-learning-based method to automate small-molecule structure elucidation from 1D NMR spectra. The use of computers to aid NMR analysis has a long history. Chapter 1 provides an overview of this area, including NMR spectra prediction (the opposite of structure elucidation), computer-assisted structure elucidation (CASE), and efforts to fully automate NMR data analysis and structure elucidation. With this backdrop, Chapter 2 describes a new framework for automated structure elucidation. First, a machine learning model was created that takes experimental 1D 1H and 13C NMR data and a molecular formula as inputs and generates a probabilistic prediction for the presence of almost a thousand substructures. The model was trained on > 100,000 simulated NMR spectra and then validated and tested using a few hundred experimental spectra for relatively small organic molecules. The model is shown to be remarkably accurate for predicting the presence of substructures. An F1 score of 0.803 was obtained for substructure prediction of the experimental test set. It can also annotate the spectra to label the peaks corresponding to specific predicted substructures. Second, a graph generator was developed that takes the substructure probability profile output by the machine learning model and generates a probabilistic ranking of candidate molecular structures (constitutional isomers). Remarkably, for the test dataset of experimental spectra of molecules the algorithm has never seen before, the correct structure was identified 67.4% of the time, and the correct structure was one of the top-ten candidates in 95.8% of the cases. The chapter concludes with an outlook for how to improve and extend the framework to enable structure elucidation of more complex and larger molecules. The second part of the thesis explores organic reactions under solvent-free conditions in media comprised of alkali salts. Compared to solution-phase reactions, there has been substantially less development of solvent-free reactions and even less so for reactions in alkali salts. These unusual media can enable reaction pathways that are difficult to access in conventional solution-phase systems, providing opportunities to discover new methods that streamline synthesis. Chapter 3 describes the investigation of hydrocarboxylation reactions via the addition of alkali formate to alkenes in alkali salt media at elevated temperatures. Solvent-free conditions for high-yielding hydrocarboxylations were developed for various , -unsaturated alkene carboxylates and a few simple alkenes. Mechanistic studies support a radical-mediated pathway for these reactions. With this insight, alkali formate addition to alkenes was translated to aqueous solution-phase conditions using water-soluble radical initiators. Chapter 4 describes the addition of hypophosphite to alkenes in solvent-free alkali salts. The addition of hypophosphite shares many similarities with the addition of formate but has a considerably broader substrate scope, including both , -unsaturated carboxylates and unconjugated alkene carboxylates. Mechanistic studies and product distributions are consistent with a radical mechanism, and many of the reactions can be performed under aqueous conditions with radical initiators. Several products that are difficult to obtain with other methods were synthesized, simplifying the synthesis of polyfunctional H-phosphinates. Finally, Chapter 5 discusses several additional solvent-free reactions in alkali salts at an earlier stage of development. Reactions include the addition of acetate to alkenes, the conversation of glycolate to tricarballylate, a multistep cycloaddition between maleate and glycine, and aromatic dehalogenation.
Nmr Spectroscopy In Drug Development And Analysis
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Author : Ulrike Holzgrabe
language : en
Publisher: Wiley-Blackwell
Release Date : 1999-10-25
Nmr Spectroscopy In Drug Development And Analysis written by Ulrike Holzgrabe and has been published by Wiley-Blackwell this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-10-25 with Medical categories.
U. Holzgrabe, I. Wawer, B. Diehl NMR Spectroscopy in Drug Development and Analysis Since the development of the NMR spectrometer in the 1950s, NMR spectra have been widely used for the elucidation of the 2D structure of newly synthesized and natural compounds. In the 1980s, high resolution NMR spectrometer (> 300 MHz) and 2D experiments were introduced, which opens up the possibility to determine the 3D structure of large molecules, especially biomolecules. However, NMR spectroscopy has been rarely applied to drug analysis. This book wants to illustrate the power and versatility of NMR spectroscopy in the determination of impurities in and the content of drugs, the composition of polymer excipients, the characterization of isomeric drug mixtures, the complexation of drugs with small-size components or ions, and the behavior of drugs in acid and basic solution. In addition, NMR spectroscopy and especially the hyphenated technique with HPLC is shown to be a powerful tool to measure a drug and its metabolites in various body fluids. The solid state NMR technique can give information on the structure, especially the conformation of drugs and excipients in drug formations. Recently, SAR by NMR, introduced by Fesik, impressively demonstrated the potential of NMR spectroscopy in drug development and in the characterization of the interaction between large molecules and ligands. The complexation between proteins, lipids and cyclodextrins with drugs is described. Finally, NMR imaging (MRI and MRS) can be used to characterize the liberation of drugs from a drug formulation. Furthermore, the distribution of substances in plants, in animals, in tissues and in humans can be visualized by imaging. Taken together, this book covers all aspects of drug analysis.