液体核磁共振 HSQC 实验的量子化学计算与模拟

doi:10.11938/cjmr20202814

波谱学杂志 ›› 2021, Vol. 38 ›› Issue (1): 32-42.doi: 10.11938/cjmr20202814

液体核磁共振 HSQC 实验的量子化学计算与模拟

黄珊珊¹, 姚叶锋², 李鹏³, 何培忠⁴

1. 上海理工大学医疗器械与食品学院, 上海 200093;
2. 华东师范大学, 上海市磁共振重点实验室, 上海 200062;
3. 上海健康医学院, 上海市分子影像学重点实验室, 上海 201318;
4. 上海健康医学院, 医学影像学院, 上海 201318

收稿日期:2020-03-08 出版日期:2021-03-05 发布日期:2020-04-13
通讯作者: 姚叶锋 Tel: 021-62234328, E-mail: yfyao@phy.ecnu.edu.cn;李鹏 Tel: 13916473356, E-mail: lipeng_sh_cn@hotmail.com;何培忠 Tel: 021-65885239, E-mail: hepz@sumhs.edu.cn. E-mail:yfyao@phy.ecnu.edu.cn;lipeng_sh_cn@hotmail.com;hepz@sumhs.edu.cn
基金资助:
国家重大科学仪器设备开发专项（2013YQ170463）.

Quantum Chemical Calculation and Simulation of HSQC Experiments in Liquid-State NMR

HUANG Shan-shan¹, YAO Ye-feng², LI Peng³, HE Pei-zhong⁴

1. School of Medical Instrument and Food Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China;
2. Shanghai Key Laboratory of Magnetic Resonance, East China Normal University, Shanghai 200062, China;
3. Shanghai Key Laboratory of Molecular Imaging, Shanghai University of Medicine & Health Sciences, Shanghai 201318, China;
4. College of Medical Imaging, Shanghai University of Medicine & Health Sciences, Shanghai 201318, China

Received:2020-03-08 Online:2021-03-05 Published:2020-04-13

摘要/Abstract

摘要： 核磁共振（NMR）异核单量子相干（HSQC）实验因具有较高的灵敏度和分辨率而被广泛用于液体大分子化合物的结构鉴定和研究．然而由于HSQC脉冲的复杂性，需要严格控制实验参数和实验条件才能得到高质量的谱图．本文基于量子力学原理对HSQC实验进行数学建模，通过理论推导、数值计算求解自旋1/2的IS双核体系在每个脉冲节点作用后的密度矩阵，然后结合二维NMR信号采样方法，使用计算机程序完成了该体系HSQC谱图的模拟，同时，还实现了乙醇分子的HSQC谱图模拟． HSQC实验的成功模拟基于对复杂演化过程的精确计算，可用于预测谱图以及实验参数改变对NMR谱图的影响，指导高质量HSQC实验谱图的采集．

关键词: 液体核磁共振(liquid-state NMR), 异核单量子相干(HSQC), 量子化学计算, 核磁共振模拟

Abstract: 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.

Key words: liquid-state nuclear magnetic resonance, heteronuclear single quantum correlation (HSQC), quantum chemical calculation, nuclear magnetic resonance simulation

中图分类号:

黄珊珊, 姚叶锋, 李鹏, 何培忠. 液体核磁共振 HSQC 实验的量子化学计算与模拟[J]. 波谱学杂志, 2021, 38(1): 32-42.

HUANG Shan-shan, YAO Ye-feng, LI Peng, HE Pei-zhong. Quantum Chemical Calculation and Simulation of HSQC Experiments in Liquid-State NMR[J]. Chinese Journal of Magnetic Resonance, 2021, 38(1): 32-42.

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液体核磁共振 HSQC 实验的量子化学计算与模拟

Quantum Chemical Calculation and Simulation of HSQC Experiments in Liquid-State NMR

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