Optimising Nmr Spectroscopy Through Method And Software Development
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Optimising NMR Spectroscopy Through Method and Software Development
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
Author: Darcy C. Burns
language: en
Publisher: Royal Society of Chemistry
Release Date: 2018-09-26
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.
Medical Data Analysis
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.