为提高磁力仪的性能,给出了自主研发的JOM-1型Overhauser磁力仪的工作原理及系统硬件构成,主要介绍了射频激励电路、信号调理电路、工作时序、仪器的噪声水平及实验结果。野外测试表明该仪器实现了数据采集、显示、存储和查看等基本功能...为提高磁力仪的性能,给出了自主研发的JOM-1型Overhauser磁力仪的工作原理及系统硬件构成,主要介绍了射频激励电路、信号调理电路、工作时序、仪器的噪声水平及实验结果。野外测试表明该仪器实现了数据采集、显示、存储和查看等基本功能,信号的初始信噪比为96∶1,约为自主研发的JPM-1型普通质子旋进磁力仪的3倍,灵敏度可达0.14 n T。展开更多
利用Weaver海浪模型,对拖曳式Overhauser海洋磁场传感器海浪磁噪声与深度、波幅等之间的关系进行了理论分析,证明了在极端海况条件下对海浪磁噪声进行抑制的必要性.为提高海洋磁测灵敏度,提出了一种基于改进的Sage-Husa自适应Kalman算...利用Weaver海浪模型,对拖曳式Overhauser海洋磁场传感器海浪磁噪声与深度、波幅等之间的关系进行了理论分析,证明了在极端海况条件下对海浪磁噪声进行抑制的必要性.为提高海洋磁测灵敏度,提出了一种基于改进的Sage-Husa自适应Kalman算法的海浪磁场噪声抑制方法.仿真结果表明,该方法能在不需要先验的噪声统计或实时参考噪声的情况下,实现磁场噪声协方差的快速收敛;且与常规的Sage-Husa算法相比,改进后的Sage-Husa算法降低了对初始参数的依赖性.另外,设计了一种拖曳式Overhauser海洋磁场传感器测试仪来测试上述算法.对比结果表明该方法不仅实现了磁场噪声统计参数的自适应估计,而且比经典Kalman滤波具有更好的滤波效果;此外,海浪磁噪声的功率谱密度由50 p T/Hz1/2@1Hz下降到6 p T/Hz1/2@1Hz.展开更多
为了获取多分量的地磁场信息,设计了基于OVERHAUSER效应磁探头的矢量磁场测量仪。首先详细阐述矢量磁场测量的工作原理,分析磁偏角、磁倾角与总强度的几何关系,确定一组正交偏置线圈的磁轴方向和一个测量周期所得测量数据的数学关系;然...为了获取多分量的地磁场信息,设计了基于OVERHAUSER效应磁探头的矢量磁场测量仪。首先详细阐述矢量磁场测量的工作原理,分析磁偏角、磁倾角与总强度的几何关系,确定一组正交偏置线圈的磁轴方向和一个测量周期所得测量数据的数学关系;然后分析正交偏置球形线圈的均匀区和偏置磁场的幅度对研制测量仪的噪声影响。为验证理论分析,在地磁台站对研制测量仪的性能进行测试和对比观测。结果表明,球形线圈的非均匀度优于5‰,偏置磁场幅度约为总强度磁场幅度的20%左右可以获得较好的噪声性能,总强度F、磁偏角D和磁倾角I的噪声（峰峰值）分别为0.19 n T、0.002 9°、0.003 3°。展开更多
针对磁力仪输出信号信噪比低的问题,同时为给Overhauser磁力仪的研制提供参考依据,提出一种低噪声信号处理技术。首先根据质子旋进信号(FID)特点,建立系统噪声模型,分析探头电阻热噪声和放大器等效输入噪声对测量造成的影响,提出LC谐振...针对磁力仪输出信号信噪比低的问题,同时为给Overhauser磁力仪的研制提供参考依据,提出一种低噪声信号处理技术。首先根据质子旋进信号(FID)特点,建立系统噪声模型,分析探头电阻热噪声和放大器等效输入噪声对测量造成的影响,提出LC谐振方案和低噪声放大电路以提高系统信噪比并通过实验测试仪器噪声水平。最后,将所研制的磁力仪与商用磁力仪进行对比测试,实验表明:提出的信号处理技术能有效降低系统噪声,FID信号信噪比>36 d B,研制的Overhauser磁力仪磁场测量精度0.2 n T,性能接近商用仪器水平,证明其在磁场测量中的有效性。展开更多
Nuclear magnetic resonance spectroscopy offers a powerful method for validation of molecular dynamics simulations as it provides information on the molecular structure and dynamics in solution. We performed 10 ns MD s...Nuclear magnetic resonance spectroscopy offers a powerful method for validation of molecular dynamics simulations as it provides information on the molecular structure and dynamics in solution. We performed 10 ns MD simulations using the CHARMM27 force field of four palindromic oligonucleotides and compared the results with experimental NOESY data using the full relaxation matrix formalism. The correlation coefficients between theoretical and experimental data for the four molecular species under study ranged from 0.82 to 0.98 confirming the high quality of the selected force field and providing a valid basis for the identification of force field imperfections. Hence, we observed an unsatisfactory treatment of deoxyribose conformational equilibrium, which resulted in the overrepresentation of the energetically favorable C3'-endo conformation in the MD trajectory. Our developed approach for force field validation based on NMR NOESY spectral data is applicable to a wide range of molecular systems and appropriate force fields.展开更多
Nuclear magnetic resonance(NMR)spectroscopy is a powerful and broadly used spectroscopic technique for characterizing molecular structures and dynamics.Yet the power of NMR is restricted by its inherently low sensitiv...Nuclear magnetic resonance(NMR)spectroscopy is a powerful and broadly used spectroscopic technique for characterizing molecular structures and dynamics.Yet the power of NMR is restricted by its inherently low sensitivity due to the weak polarization of nuclear spins under conventional experiment conditions.Dynamic nuclear polarization(DNP)and chemically induced dynamic nuclear polarization(CIDNP)have been emerging as powerful in-situ hyperpolarization methods to boost NMR sensitivity.This review provides a brief overview of DNP mechanisms in the context of both solid-state and liquidstate.We delve into the molecular features of different polarizing agents and their impacts on DNP applications,which are now steadily progressing towards modern NMR magnetic field strengths and ambient temperatures.Furthermore,the progress of CIDNP,particularly photo-CIDNP as a potential alternative hyperpolarization technique of DNP,in studying protein dynamics and chemical reaction mechanisms,will be covered.This review also highlights the chemical diversity and experimental strategies crucial for these hyperpolarization techniques,showcasing their transformative role in NMR spectroscopy.展开更多
All-atom molecular simulations and two-dimensional nuclear overhauser effect spectrum have been used to study the conformations of carnosine in aqueous solution. Intramolecular distances, root-mean-square deviation, r...All-atom molecular simulations and two-dimensional nuclear overhauser effect spectrum have been used to study the conformations of carnosine in aqueous solution. Intramolecular distances, root-mean-square deviation, radius of gyration, and solvent-accessible surface are used to characterize the properties of the carnosine. Carnosine can shift between extended and folded states, but exists mostly in extended state in water. Its preference for extension in pure water has been proven by the 2D nuclear magnetic resonance （NMR） experiment. The NMR experimental results are consistent with the molecular dynamics simulations.展开更多
文摘为提高磁力仪的性能,给出了自主研发的JOM-1型Overhauser磁力仪的工作原理及系统硬件构成,主要介绍了射频激励电路、信号调理电路、工作时序、仪器的噪声水平及实验结果。野外测试表明该仪器实现了数据采集、显示、存储和查看等基本功能,信号的初始信噪比为96∶1,约为自主研发的JPM-1型普通质子旋进磁力仪的3倍,灵敏度可达0.14 n T。
文摘利用Weaver海浪模型,对拖曳式Overhauser海洋磁场传感器海浪磁噪声与深度、波幅等之间的关系进行了理论分析,证明了在极端海况条件下对海浪磁噪声进行抑制的必要性.为提高海洋磁测灵敏度,提出了一种基于改进的Sage-Husa自适应Kalman算法的海浪磁场噪声抑制方法.仿真结果表明,该方法能在不需要先验的噪声统计或实时参考噪声的情况下,实现磁场噪声协方差的快速收敛;且与常规的Sage-Husa算法相比,改进后的Sage-Husa算法降低了对初始参数的依赖性.另外,设计了一种拖曳式Overhauser海洋磁场传感器测试仪来测试上述算法.对比结果表明该方法不仅实现了磁场噪声统计参数的自适应估计,而且比经典Kalman滤波具有更好的滤波效果;此外,海浪磁噪声的功率谱密度由50 p T/Hz1/2@1Hz下降到6 p T/Hz1/2@1Hz.
文摘为了获取多分量的地磁场信息,设计了基于OVERHAUSER效应磁探头的矢量磁场测量仪。首先详细阐述矢量磁场测量的工作原理,分析磁偏角、磁倾角与总强度的几何关系,确定一组正交偏置线圈的磁轴方向和一个测量周期所得测量数据的数学关系;然后分析正交偏置球形线圈的均匀区和偏置磁场的幅度对研制测量仪的噪声影响。为验证理论分析,在地磁台站对研制测量仪的性能进行测试和对比观测。结果表明,球形线圈的非均匀度优于5‰,偏置磁场幅度约为总强度磁场幅度的20%左右可以获得较好的噪声性能,总强度F、磁偏角D和磁倾角I的噪声（峰峰值）分别为0.19 n T、0.002 9°、0.003 3°。
文摘针对磁力仪输出信号信噪比低的问题,同时为给Overhauser磁力仪的研制提供参考依据,提出一种低噪声信号处理技术。首先根据质子旋进信号(FID)特点,建立系统噪声模型,分析探头电阻热噪声和放大器等效输入噪声对测量造成的影响,提出LC谐振方案和低噪声放大电路以提高系统信噪比并通过实验测试仪器噪声水平。最后,将所研制的磁力仪与商用磁力仪进行对比测试,实验表明:提出的信号处理技术能有效降低系统噪声,FID信号信噪比>36 d B,研制的Overhauser磁力仪磁场测量精度0.2 n T,性能接近商用仪器水平,证明其在磁场测量中的有效性。
文摘Nuclear magnetic resonance spectroscopy offers a powerful method for validation of molecular dynamics simulations as it provides information on the molecular structure and dynamics in solution. We performed 10 ns MD simulations using the CHARMM27 force field of four palindromic oligonucleotides and compared the results with experimental NOESY data using the full relaxation matrix formalism. The correlation coefficients between theoretical and experimental data for the four molecular species under study ranged from 0.82 to 0.98 confirming the high quality of the selected force field and providing a valid basis for the identification of force field imperfections. Hence, we observed an unsatisfactory treatment of deoxyribose conformational equilibrium, which resulted in the overrepresentation of the energetically favorable C3'-endo conformation in the MD trajectory. Our developed approach for force field validation based on NMR NOESY spectral data is applicable to a wide range of molecular systems and appropriate force fields.
基金supported by the National Natural Science Foundation of China(Grant No.22403029)the Postdoctoral Fellowship Program of China Postdoctoral Science Foundation(Grant No.GZC20240475,2024M760922)+5 种基金supported by National Natural Science Foundation of China(Grant No.22174099)supported by the National Natural Science Foundation of China(Grant No.22273023)the National Key R&D Program of China(Grant No.2019YFA0905200)Shanghai Municipal Natural Science Foundation(Grant No.23ZR1418200)Natural Science Foundation of Chongqing,China(Grant No.CSTB2023NSCQ-MSX0616)Shanghai Frontiers Science Center of Molecule Intelligent Syntheses,and the Fundamental Research Funds for the Central Universities.
文摘Nuclear magnetic resonance(NMR)spectroscopy is a powerful and broadly used spectroscopic technique for characterizing molecular structures and dynamics.Yet the power of NMR is restricted by its inherently low sensitivity due to the weak polarization of nuclear spins under conventional experiment conditions.Dynamic nuclear polarization(DNP)and chemically induced dynamic nuclear polarization(CIDNP)have been emerging as powerful in-situ hyperpolarization methods to boost NMR sensitivity.This review provides a brief overview of DNP mechanisms in the context of both solid-state and liquidstate.We delve into the molecular features of different polarizing agents and their impacts on DNP applications,which are now steadily progressing towards modern NMR magnetic field strengths and ambient temperatures.Furthermore,the progress of CIDNP,particularly photo-CIDNP as a potential alternative hyperpolarization technique of DNP,in studying protein dynamics and chemical reaction mechanisms,will be covered.This review also highlights the chemical diversity and experimental strategies crucial for these hyperpolarization techniques,showcasing their transformative role in NMR spectroscopy.
文摘All-atom molecular simulations and two-dimensional nuclear overhauser effect spectrum have been used to study the conformations of carnosine in aqueous solution. Intramolecular distances, root-mean-square deviation, radius of gyration, and solvent-accessible surface are used to characterize the properties of the carnosine. Carnosine can shift between extended and folded states, but exists mostly in extended state in water. Its preference for extension in pure water has been proven by the 2D nuclear magnetic resonance （NMR） experiment. The NMR experimental results are consistent with the molecular dynamics simulations.
