Optimising NMR Spectroscopy through Method and Software Development

This book offers an overview of Nuclear Magnetic Resonance (NMR) theory and its applications, and presents multiple approaches to improve the quality, as well as the speed, of NMR data acquisition. In this book, the author expands the scope of his outstanding Ph.D. thesis and provides a valuable resource for researchers, professionals, and students in the field of NMR spectroscopy.The book begins by introducing the fundamental principles of quantum mechanics and the rotating frame, laying the groundwork for an in-depth understanding of NMR principles. It also delves into density operators and pulse sequences, providing readers with a solid foundation to comprehend the more advanced topics. Notably, it covers 1D pulse acquisition, INEPT (Insensitive nuclei enhancement by polarization transfer), product operators, and general principles of 2D NMR experiments. It explores the innovative States HSQC (Heteronuclear Single Quantum Coherence) experiment and the echo-antiecho HSQC with gradients and coherence selection.In the subsequent chapters, the author focuses on improved techniques for Pure Shift NMR, covering theoretical background, practical implementations, and detailed examinations of PSYCHE (Pure Shift Yielded by Chirp Excitation). It discusses the direct optimization of PSYCHE waveforms, flip angle optimization, waveform parameterization, and time-reversal methods. Furthermore, it delves into the novel 'Discrete PSYCHE' approach and Ultrafast PSYCHE-iDOSY (Diffusion-ordered spectroscopy) techniques. The book proceeds with discussions on optimization of NMR experiments presenting the POISE (Parameter Optimisation by Iterative Spectral Evaluation) software, and introducing its technical overview, routines, and optimization options. It showcases POISE's applications in various NMR experiments, including pulse width calibration, Ernst angle optimization, and more.Finally, the book explores 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). It covers a variety of NMR experiments, including 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).