04171nam a22006135i 4500 978-3-031-46684-7 DE-He213 20251030110917.0 cr nn 008mamaa 240109s2024 sz | s |||| 0|eng d 9783031466847 978-3-031-46684-7 10.1007/978-3-031-46684-7 doi QD95-96 PNFS bicssc SCI013050 bisacsh PNFS thema Yong, Jonathan. author. aut http://id.loc.gov/vocabulary/relators/aut 69372 Optimising NMR Spectroscopy Through Method and Software Development [electronic resource] / by Jonathan Yong. 1st ed. 2024. Cham : Springer Nature Switzerland : Imprint: Springer, 2024. XXXV, 282 p. 173 illus., 131 illus. in color. online resource. text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda Springer Theses, Recognizing Outstanding Ph.D. Research, 2190-5061 NMR Theory -- Pure Shift -- NMR -- POISE -- NOAH. 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). Spectrum analysis. 69373 Analytical chemistry. 69374 Optical materials. Software engineering. 33953 Chemistry, Physical and theoretical. 65282 Physical chemistry. 65285 Spectroscopy. 69375 Analytical Chemistry. 69376 Optical Materials. Software Engineering. 33953 Theoretical Chemistry. 66619 Physical Chemistry. 65285 SpringerLink (Online service) Springer Nature eBook Printed edition: 9783031466830 Printed edition: 9783031466854 Printed edition: 9783031466861 Springer Theses, Recognizing Outstanding Ph.D. Research, 2190-5061 66370 https://doi.org/10.1007/978-3-031-46684-7 ZDB-2-CMS ZDB-2-SXC 57138 57138