دورية أكاديمية
Quantum Chemical Calculation and Simulation of HSQC Experiments in Liquid-State NMR
| العنوان: | Quantum Chemical Calculation and Simulation of HSQC Experiments in Liquid-State NMR |
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| المؤلفون: | HUANG Shan-shan, YAO Ye-feng, LI Peng, HE Pei-zhong |
| المصدر: | Chinese Journal of Magnetic Resonance, Vol 38, Iss 01, Pp 32-42 (2021) |
| بيانات النشر: | Science Press, 2021. |
| سنة النشر: | 2021 |
| المجموعة: | LCC:Electricity and magnetism |
| مصطلحات موضوعية: | liquid-state nuclear magnetic resonance, heteronuclear single quantum correlation (hsqc), quantum chemical calculation, nuclear magnetic resonance simulation, Electricity and magnetism, QC501-766 |
| الوصف: | Due to its high sensitivity and resolution, the heteronuclear single quantum correlation (HSQC) experiment is widely used for nuclear magnetic resonance (NMR)-based structural elucidation and research on solution state macromolecules. However, optimizing instrument settings and experimental parameters in the HSQC experiments can be troublesome due to the complexity of the pulse sequence. In this work, we simulated HSQC spectra based on a quantum model. Through theoretical derivation and numerical calculation, the density matrix evolution of a two-spin ensemble with spin 1/2 (IS) was obtained after each pulse, which was then combined with the two-dimensional NMR sampling method to achieve spectral simulation of the HSQC experiment. For validation, the HSQC spectrum of ethanol was simulated. The simulation of HSQC experiment will be beneficial for spectrum prediction, and guide HSQC experimental setup to improve spectral quality. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | Chinese |
| تدمد: | 20202814 1000-4556 |
| Relation: | http://121.43.60.238/bpxzz/EN/10.11938/cjmr20202814; https://doaj.org/toc/1000-4556 |
| DOI: | 10.11938/cjmr20202814 |
| URL الوصول: | https://doaj.org/article/4bbe0e1c171e4efe9def00a070eb419f |
| رقم الأكسشن: | edsdoj.4bbe0e1c171e4efe9def00a070eb419f |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 20202814 10004556 |
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| DOI: | 10.11938/cjmr20202814 |