Optimising Nmr Spectroscopy Through Method And Software Development
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Optimising Nmr Spectroscopy Through Method And Software Development
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Author : Jonathan Yong
language : en
Publisher: Springer Nature
Release Date : 2024-02-10
Optimising Nmr Spectroscopy Through Method And Software Development written by Jonathan Yong and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-02-10 with Science categories.
This book provides a comprehensive overview of Nuclear Magnetic Resonance (NMR) theory, its applications, and advanced techniques to improve the quality and speed of NMR data acquisition. In this book, the author expands his outstanding Ph.D. thesis and provides a valuable resource for researchers, professionals, and students in the field of NMR spectroscopy. The book covers quantum mechanics basics, and topics like density operators, pulse sequences, 1D pulse acquisition, INEPT (Insensitive nuclei enhancement by polarization transfer), product operators, and 2D NMR principles. It also explores innovative experiments like States HSQC (Heteronuclear Single Quantum Coherence) and echo-antiecho HSQC with gradients. In the subsequent chapters, the author discusses Pure Shift NMR, including PSYCHE (Pure Shift Yielded by Chirp Excitation) and its optimizations, such as waveform parameterization and time-reversal methods. The 'Discrete PSYCHE' approach and Ultrafast PSYCHE-iDOSY (Diffusion-ordered spectroscopy) are also highlighted. This book presents the POISE (Parameter Optimisation by Iterative Spectral Evaluation) software for real-time NMR experiment optimization, including pulse width calibration and Ernst angle optimization, and demonstrates applications across various NMR experiments. Lastly, the book examines accelerated 2D NMR data collection and the NOAH (NMR by Ordered Acquisition using 1H detection) supersequences, emphasizing automated pulse program creation using GENESIS (GENEration of Supersequences In Silico). Covered NMR experiments include 13C sensitivity-enhanced HSQC, 15N HMQC (Heteronuclear Multiple Quantum Coherence), dual HSQC, HSQC-TOCSY (Total Correlation Spectroscopy), HMBC (Heteronuclear Multiple Bond Correlation), and ADEQUATE (Adequate Sensitivity Double-Quantum Spectroscopy).
Optimizing Nmr Methods For Structure Elucidation
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Author : Darcy C Burns
language : en
Publisher: Royal Society of Chemistry
Release Date : 2018-09-26
Optimizing Nmr Methods For Structure Elucidation written by Darcy C Burns 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 2018-09-26 with Science categories.
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.
Experimental Approaches Of Nmr Spectroscopy
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Author : The Nuclear Magnetic Resonance Society of Japan
language : en
Publisher: Springer
Release Date : 2017-11-23
Experimental Approaches Of Nmr Spectroscopy written by The Nuclear Magnetic Resonance Society of Japan and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-23 with Science categories.
This book describes the advanced developments in methodology and applications of NMR spectroscopy to life science and materials science. Experts who are leaders in the development of new methods and applications of life and material sciences have contributed an exciting range of topics that cover recent advances in structural determination of biological and material molecules, dynamic aspects of biological and material molecules, and development of novel NMR techniques, including resolution and sensitivity enhancement. First, this book particularly emphasizes the experimental details for new researchers to use NMR spectroscopy and pick up the potentials of NMR spectroscopy. Second, the book is designed for those who are involved in either developing the technique or expanding the NMR application fields by applying them to specific samples. Third, the Nuclear Magnetic Resonance Society of Japan has organized this book not only for NMR members of Japan but also for readers worldwide who are interested in using NMR spectroscopy extensively.
Optimization Of Pulses And Pulse Sequences For Nmr Spectroscopy
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Author : Stella Slad
language : en
Publisher: GRIN Verlag
Release Date : 2022-09-02
Optimization Of Pulses And Pulse Sequences For Nmr Spectroscopy written by Stella Slad and has been published by GRIN Verlag this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-02 with Science categories.
Master's Thesis from the year 2019 in the subject Chemistry - Analytical Chemistry, grade: 1,0, Karlsruhe Institute of Technology (KIT), language: English, abstract: Pulse engineering plays an important role in high-resolution NMR spectroscopy because the performance of existing pulses depends on experimental parameters like bandwidth or magnetic field inhomonegeities. The GRAPE optimization algorithm can be used to find the best pulse for a given set of parameters. This method has been used to design band-selective pulses, robust broadband excitation and inversion pulses and various universal rotation pulses. The first part of this work is an extension of the systematic studies on broadband pulses. This time the GRAPE algorithm is used to design broadband 30° and 60° excitation pulses as well as universal rotation pulses with the same flip angles. Correlations between the best achievable quality factor and pulse duration have been measured for different bandwidths and degrees of rf-inhomogeneity tolerance. Minimum pulse durations for a given quality factor have been evaluated and compared to studies of 90° and 180° pulses. The obtained pulse shapes are similar to previously published point-to-point and universal rotation pulses optimized with this method. The second part of this work is concerned with the design of ultra-broadband 19F-CMPG and 19F-PROJECT pulse sequences that could be used for ligand-based binding studies. The best CPMG sequence was a combination of a BURBOP-90 pulse with a BURBOP-180 pulse. For PROJECT, the best results were achieved using the same 90° pulse and a pair of BIBOP pulses instead of a universal rotation pulse. Simulations showed that the PROJECT sequence performs significantly better than the CPMG sequence in the presence of fluorine-fluorine couplings.
New Applications Of Nmr In Drug Discovery And Development
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Author : Leoncio Garrido
language : en
Publisher: Royal Society of Chemistry
Release Date : 2013
New Applications Of Nmr In Drug Discovery And Development written by Leoncio Garrido 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 2013 with Medical categories.
This book presents a review of recent developments in NMR applications in pharmaceutical research. Consideration is given to consolidated and emerging techniques and methods, many of which are not yet 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 their interactions with targets. 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, pharmacologists, imaging researchers and pharmaceutical scientists, this title is invaluable at putting NMR in context within its role in drug discovery and development. This resource is essential reading for those both new and already active in these areas.
Modern Methods In Solid State Nmr
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Author : Paul Hodgkinson
language : en
Publisher: Royal Society of Chemistry
Release Date : 2018-04-09
Modern Methods In Solid State Nmr written by Paul Hodgkinson 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 2018-04-09 with Science categories.
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.
Medical Data Analysis
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Author : Rüdiger W. Brause
language : en
Publisher: Springer
Release Date : 2003-07-31
Medical Data Analysis written by Rüdiger W. Brause and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-07-31 with Computers categories.
It is a pleasure for us to present the contributions of the First International Symposium on Medical Data Analysis. Traditionally, the eld of medical data analysis can be devided into classical topics such as medical statistics, sur- val analysis, biometrics and medical informatics. Recently, however, time series analysis by physicists, machine learning and data mining with methods such as neural networks, Bayes networks or fuzzy computing by computer scientists have contributed important ideas to the led of medical data analysis. Although all these groups have similar intentions, there was nearly no exchange or discussion between them. With the growing possibilities for storing and ana- zing patient data, even in smaller health care institutions, the need for a rational treatment of all these data emerged as well. Therefore, the need for data exchange and presentation systems grew also. The goal of the symposium is to collect all these relevant aspects together. It provides an international forum for the sharing and exchange of original re- arch results, ideas and practical experiences among researchers and application developers from di erent areas related to medical applications dealing with the analysis of medical data. After a thorough reviewing process, 33 high quality papers were selected from the 45 international submissions. These contributions provided the di erent - pects of the eld in order to represent us with an exciting program.
Nmr In Pharmaceutical Science
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Author : Jeremy R. Everett
language : en
Publisher: John Wiley & Sons
Release Date : 2015-08-20
Nmr In Pharmaceutical Science written by Jeremy R. Everett and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-20 with Science categories.
NMR in Pharmaceutical Sciences is intended to be a comprehensive source of information for the many individuals that utilize MR in studies of relevance to the pharmaceutical sector. The book is intended to educate and inform those who develop and apply MR approaches within the wider pharmaceutical environment, emphasizing the toolbox that is available to spectroscopists and radiologists. This book is structured on the key processes in drug discovery, development and manufacture, but underpinned by an understanding of fundamental NMR principles and the unique contribution that NMR (including MRI) can provide. After an introductory chapter, which constitutes an overview, the content is organised into five sections. The first section is on the basics of NMR theory and relevant experimental methods. The rest follow a sequence based on the chronology of drug discovery and development, firstly 'Idea to Lead' then 'Lead to Drug Candidate', followed by 'Clinical Development', and finally 'Drug Manufacture'. The thirty one chapters cover a vast range of topics from analytical chemistry, including aspects involved in regulatory matters and in the prevention of fraud, to clinical imaging studies. Whilst this comprehensive volume will be essential reading for many scientists based in pharmaceutical and related industries, it should also be of considerable value to a much wider range of academic scientists whose research is related to the various aspects of pharmaceutical R&D; for them it will supply vital understanding of pharmaceutical industrial concerns and the basis of key decision making processes. About eMagRes Handbooks eMagRes (formerly the Encyclopedia of Magnetic Resonance) publishes a wide range of online articles on all aspects of magnetic resonance in physics, chemistry, biology and medicine. The existence of this large number of articles, written by experts in various fields, is enabling the publication of a series of eMagRes Handbooks on specific areas of NMR and MRI. The chapters of each of these handbooks will comprise a carefully chosen selection of eMagRes articles. In consultation with the eMagRes Editorial Board, the eMagRes handbooks are coherently planned in advance by specially-selected Editors, and new articles are written to give appropriate complete coverage. The handbooks are intended to be of value and interest to research students, postdoctoral fellows and other researchers learning about the scientific area in question and undertaking relevant experiments, whether in academia or industry. Have the content of this handbook and the complete content of eMagRes at your fingertips! Visit: www.wileyonlinelibrary.com/ref/eMagRes
High Resolution Nmr Techniques In Organic Chemistry
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Author : T. Claridge
language : en
Publisher: Elsevier
Release Date : 1999-12-24
High Resolution Nmr Techniques In Organic Chemistry written by T. Claridge and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-12-24 with Science categories.
From the initial observation of proton magnetic resonance in water and in paraffin, the discipline of nuclear magnetic resonance has seen unparalleled growth as an analytical method. Modern NMR spectroscopy is a highly developed, yet still evolving, subject which finds application in chemistry, biology, medicine, materials science and geology. In this book, emphasis is on the more recently developed methods of solution-state NMR applicable to chemical research, which are chosen for their wide applicability and robustness. These have, in many cases, already become established techniques in NMR laboratories, in both academic and industrial establishments. A considerable amount of information and guidance is given on the implementation and execution of the techniques described in this book.
Protein Nmr Spectroscopy
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Author : Lu-Yun Lian
language : en
Publisher: John Wiley & Sons
Release Date : 2011-06-09
Protein Nmr Spectroscopy written by Lu-Yun Lian and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-06-09 with Science categories.
Nuclear Magnetic Resonance (NMR) spectroscopy, a physical phenomenon based upon the magnetic properties of certain atomic nuclei, has found a wide range of applications in life sciences over recent decades. This up-to-date volume covers NMR techniques and their application to proteins, with a focus on practical details. Providing newcomers to NMR with practical guidance to carry out successful experiments with proteins and analyze the resulting spectra, those familiar with the chemical applications of NMR will also find it useful in understanding the special requirements of protein NMR.