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超强磁场下高分辨核磁共振新方法及其典型应用

项目来源

国家自然科学基金(NSFC)

项目主持人

陈忠

项目受资助机构

厦门大学

立项年度

2016

立项时间

未公开

项目编号

U1632274

研究期限

未知 / 未知

项目级别

国家级

受资助金额

230.00万元

学科

数学物理科学-大科学装置联合基金-稳态强磁场

学科代码

A-A32-A3205

基金类别

联合基金项目-重点支持项目-大科学装置联合基金

关键词

磁共振成像 ; 核磁共振 ; 时空编码 ; 超导磁体 ; 高分辨 ; Nuclear Magnetic Resonance ; Magnetic Resonance Imaging ; Superconducting Magnet ; Spatiotemporal Encoding ; High Resolution

参与者

王俊峰；屈小波；蔡聪波；钱俊超；林雁勤；郑振耀；毛文平；曹烁晖；韦芝良

参与机构

中国科学院合肥物质科学研究院

项目标书摘要：超强磁场下物质性质和过程机制的研究已成为化学、生物医学、物理和材料科学领域的前沿课题。本项目重点研究超强磁场下NMR自旋动力学中非线性效应引起的新的物理现象，开发超强磁场下高分辨磁共振波谱及成像新方法。通过发展和完善非线性效应的数理模型和理论表述，研究超强磁场下的自旋不稳定性和混沌机制，设计不同的反馈控制实现对混沌效应的抑制或增强。基于分子间多量子相干及新型时空编码技术，发展具有低射频能量聚积优点的能够在不均匀不稳定磁场下快速获得高分辨NMR波谱及成像的新方法，建立一套基于NMR信号特点的结构化稀疏和低秩信号模型与最优化算法，将NMR技术拓展到超强磁场下以生物组织和微小活体、非均相原位化学反应、含四极核固体材料等为代表的典型生物化学体系的研究，实现高分辨率、高灵敏度的化学组成和结构分析，从而实现NMR更深层次更广泛的应用。

Application Abstract: The research on the physical property and process mechanism under ultrahigh magnetic field have become one of the most important topics in chemistry,biology,physics and material sciences.However,there are still large unknowns that how the concomitant non-linear effects of nuclear spins affect the spin resonances,thereafter restraining the ultrahigh-field high-resolution spin-resonance spectroscopy and imaging from wider applications.Meanwhile,under ultrahigh magnetic fields,the magnetic-field instability and inhomogeneity,anabatic transversal relaxation and high radiofrequency-energy accumulation arise new challenges to the spin-resonance spectroscopy and imaging.This project covers the following studies:1Exploring mechanisms of concomitant physical phenomena under ultrahigh magnetic fields and providing effective methods to control these non-linear effects;2Designing high-resolution one-and multi-dimensional spin-resonance spectroscopy for ultrahigh-field applications;3Proposing novel spatiotemporal-encoding MRI methods with low energy accumulations and less image distortions;4Setting up image and spectroscopy reconstruction models and optimization algorithms that exploit the structural sparsity and low rank of the physically excited resonance signals;5Applying designed methods to typical systems,e.g.heterogeneous in-situ chemical reactions,in-cell macromolecule elucidations and analyses of solid-state materials with quadrupolar nuclei;establishing a real-time,in-situ and in-vivo spin-resonance methodological system;realizing high-sensitivity and high-resolution analyses of chemical components and structures.

项目受资助省

福建省

项目结题报告(全文)

超强磁场能够极大提高核自旋的极化状态，从而增强核磁共振(NMR)信号强度，这能很大程度上弥补NMR技术固有的低信噪比缺点，因而在化学、生物医学、物理和材料科学领域有着巨大的应用潜力。然而超强磁场也会带来核自旋动力学非线性效应的增强，由此产生了一些在常规中低磁场实验中较难观测到的现象，如NMR信号不稳定、相位扭曲、信号凹陷、谱图团簇等。这些新的物理现象给NMR发展和应用带来严重困扰，同时也带来新的机遇与挑战。本项目重点研究超强磁场下NMR自旋动力学中非线性效应引起的新的物理现象，开发超强磁场下高分辨磁共振波谱及成像新方法。主要研究内容包括:(1)通过发展和完善非线性效应的数理模型和理论表述，研究超强磁场下的自旋不稳定性和混沌机制，设计不同的反馈控制实现对混沌效应的抑制或增强。(2)基于分子间多量子相干及新型时空编码技术，发展具有低射频能量聚积优点的能够在不均匀不稳定磁场下快速获得高分辨NMR波谱及成像的新方法。(3)建立一套基于NMR信号特点的结构化稀疏和低秩信号模型与最优化算法。(4)将NMR技术拓展到超强磁场下以生物组织和微小活体、非均相原位化学反应、含四极核固体材料等为代表的典型生物化学体系的研究，实现高分辨率、高灵敏度的化学组成和结构分析，从而实现NMR更深层次更广泛的应用。在本基金项目的资助下，本项目进展顺利并超额完成各项研究计划，相关成果已在国际权威刊物上发表52篇研究论文，申请并获得了5项授权发明专利。本项目的成果超过了预期的研究目标，部分研究成果达到国际一流的水平。相关研究成果为理解超高磁场下的非线性效应提供了新的见解，由此发展的一系列波谱分析和成像技术为高场下化学、生物医学、物理和材料科学领域的研究提供了新的支持，在国际上建立起超强磁场NMR技术及其应用研究的特色优势。

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  • 1.Review and prospect: NMR spectroscopy denoising and reconstruction with low-rank Hankel matrices and tensors

    • 关键词：
    • Hankel matrix; low rank; NMR spectroscopy; nonuniformly sampling;reconstruction;LINEAR PREDICTION; DOMAIN; ROBUST; FACTORIZATION; ENHANCEMENT;PROJECTIONS; FREQUENCIES; ALGORITHMS; RESOLUTION; RECOVERY

    Nuclear magnetic resonance (NMR) spectroscopy is an important analytical tool in chemistry, biology, and life science, but it suffers from relatively low sensitivity and long acquisition time. Thus, improving the apparent signal-to-noise ratio and accelerating data acquisition became indispensable. In this review, we summarize the recent progress on low-rank Hankel matrix and tensor methods, which exploit the exponential property of free-induction decay signals, to enable effective denoising and spectra reconstruction. We also outline future developments that are likely to make NMR spectroscopy a far more powerful technique.

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  • 2. Henderson, K.L., and J.R. Coats, Editors. 2009. Veterinary Pharmaceuticals in the Environment. American Chemical Society, Washington, DC. 247 pp.

  • 4.Review and Prospect: Deep Learning in Nuclear Magnetic Resonance Spectroscopy

    • 关键词：
    • artificial intelligence; computational chemistry; deep learning; NMRspectroscopy;NMR CHEMICAL-SHIFT; PROTEIN-STRUCTURE GENERATION; PEAK PICKING;NEURAL-NETWORKS; TORSION ANGLES; HANKEL MATRIX; SIDE-CHAIN; BACKBONE;RECONSTRUCTION; RECOGNITION

    Since the concept of deep learning (DL) was formally proposed in 2006, it has had a major impact on academic research and industry. Nowadays, DL provides an unprecedented way to analyze and process data with demonstrated great results in computer vision, medical imaging, natural language processing, and so forth. Herein, applications of DL in NMR spectroscopy are summarized, and a perspective for DL as an entirely new approach that is likely to transform NMR spectroscopy into a much more efficient and powerful technique in chemistry and life sciences is outlined.

    ...

  • 7.High-resolution methods for the measurement of scalar coupling constants

    • 关键词：
    • Nuclear magnetic resonance (NMR); Homonuclear/heteronuclear scalarcoupling; Phase-sensitive J-spectroscopy; Selective measurement;J-upscaling; Spin-state-selective;RESIDUAL DIPOLAR COUPLINGS; PURE-SHIFT NMR; MEASURING PROTON-PROTON;HETERONUCLEAR ONE-BOND; HSQC-TOCSY EXPERIMENTS; STATE-SELECTIVE HMBC;ZERO-FIELD NMR; ACCURATE MEASUREMENT; J-SPECTROSCOPY; CPMG-HSQMBC

    Scalar couplings provide important information regarding molecular structure and dynamics. The measurement of scalar coupling constants constitutes a topic of interest and significance in NMR spectroscopy. However, the measurement of J values is often not straightforward because of complex signal splitting patterns and signal overlap. Many methods have been proposed for the measurement of scalar coupling constants, both for homonuclear and heteronuclear cases. Different approaches to the measurement of scalar coupling constants are reviewed here with several applications presented. The accurate measurement of scalar coupling constants can greatly facilitate molecular structure elucidation and the study of molecule dynamics. (C) 2018 Elsevier B.V. All rights reserved.

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