公开(公告)号：US6133736A

公开(公告)日：2000-10-17

申请号：US164278

申请日：1998-10-01

申请人： Konstantin Pervushin ,  Gerhard Wider ,  Roland Riek ,  Kurt Wuthrich

发明人： Konstantin Pervushin ,  Gerhard Wider ,  Roland Riek ,  Kurt Wuthrich

IPC分类号： G01N24/08 ,  A61K49/06 ,  G01R33/46 ,  G01R33/465 ,  G01V3/00

CPC分类号： G01R33/4608 ,  A61K49/06

摘要： A method for obtaining a nuclear magnetic resonance (NMR) correlation spectrum of heteronuclear spin systems, in particular comprising large molecules, especially biological macromolecules in solution, the spin system being subjected to a homogeneous magnetic field B.sub.0, being irradiated by a sequence of radio frequency (rf) pulses, is characterized in that the spin system comprises at least two kinds of spin 1/2 nuclei I and S being coupled to each other, whereby the sequence of rf pulses is chosen such that line broadening in the observed spectrum due to transverse relaxation (T.sub.2) is significantly reduced because of cross correlation between dipole--dipole (DD) coupling of the spins and chemical shift anisotropy (CSA), giving rise to different relaxation rates of the individual multiplet components of the spin system and chosen such that the relaxation effects of the two different mechanisms cancel each other out to a large degree. Thus, even very large biological macromolecules can be measured.

摘要翻译： 一种获得异核自旋体系的核磁共振（NMR）相关谱的方法，特别是包括大分子，尤其是溶液中的生物大分子，旋转系统受到均匀磁场B0的照射，由射频序列 （rf）脉冲的特征在于，自旋系统包括至少两种旋转+ E，fra 1/2 + EE核I和S彼此耦合，由此选择rf脉冲序列使得线展宽 由于横向松弛（T2）的观察光谱由于自旋的偶极 - 偶极（DD）耦合和化学位移各向异性（CSA）之间的相互关系而显着降低，导致了各种多重态分量的松弛率不同 旋转系统并选择使得两种不同机制的松弛效果在很大程度上相互抵消。 因此，甚至可以测量非常大的生物大分子。

公开(公告)号：US06396267B1

公开(公告)日：2002-05-28

申请号：US09487929

申请日：2000-01-19

申请人： Roland Riek ,  Gerhard Wider ,  Konstantin Pervushin ,  Kurt Wuethrich

发明人： Roland Riek ,  Gerhard Wider ,  Konstantin Pervushin ,  Kurt Wuethrich

IPC分类号： G01V300

CPC分类号： G01R33/4608

摘要： A method for performing polarization transfer in NMR experiments with coupled spin ½ nuclei I and S being irradiated by a sequence of rf pulses comprising a first 90° pulse exciting the spins of the nuclei I and after a delay time a further 90° pulse exciting the spins of the nuclei S is characterized in that there is no inversion pulse acting on the spins of the nuclei S during a time period T between the first 90° pulse exciting the spins of the nuclei I and either the further 90° pulse exciting the spins of the nuclei S or a second 90° pulse acting on the spins of the nuclei I, and that the length of the time period T is chosen such that d/dT[{square root over (sinh+L (RCT+L )2+L +sin(&pgr;JIST+L )2+L )} exp(−RIT)] is minimized, where RC is the transverse cross-correlation-relaxation rate of nuclei I, RI is the total transverse relaxation rate of nuclei I and JIS is the scalar coupling constant between nuclei I and S. This provides a novel polarization transfer element which can be used as a “building block” for a great variety of complex NMR experiments including macromolecules with molecular weights far beyond 100000 and yielding higher sensitivity in comparison with methods according to the state of the art such as INEPT.

摘要翻译： 在NMR实验中进行极化转移的方法，其中耦合的自旋½核I和S被包括激发核I的自旋的第一90°脉冲的rf脉​​冲序列照射，并且在延迟时间之后进一步90°脉冲激发 核S的自旋特征在于，在激发核I的自旋的第一90°脉冲和激励自旋的另外的90°脉冲之间的时间段T期间，没有反作用脉冲作用在核S的自旋上 的核S或作用在核I的自旋上的第二90°脉冲，并且选择时间段T的长度，使得最小化，其中，C i是核I的横向互相关松弛率，RI是 核I和JIS的总横向松弛率是核I和S之间的标量耦合常数。这提供了一种新型的极化转移元件，其可以用作各种复杂NMR实验的“构建块”，包括 分子量远远超过100000的uding大分子，与根据现有技术的方法如INEPT相比，产生更高的灵敏度。

公开(公告)号：US20060273797A1

公开(公告)日：2006-12-07

申请号：US11439161

申请日：2006-05-24

申请人： Francesco Fiorito ,  Sebastian Hiller ,  Gerhard Wider ,  Kurt Wuthrich

发明人： Francesco Fiorito ,  Sebastian Hiller ,  Gerhard Wider ,  Kurt Wuthrich

IPC分类号： G01V3/00

CPC分类号： G01R33/4625

摘要： A method of projection spectroscopy for N-dimensional NMR experiments with the following steps. Data recording comprising: a) selection of N-dimensional NMR experiments out of a group of N-dimensional experiments, selection of the dimensionalities (Di) of the projections and unconstrained selection of j sets of projection angles, with j≧2; b) recording of discrete sets of j projections from the N-dimensional NMR experiments at the selected projection angles; c) peak picking and creating a peak list for each of the j projection spectra is characterized by d) automated identification of peaks in the projection spectra that arise from the same resonance in the N-dimensional spectrum (N≧3) using vector algebra to exploit geometrical properties of projections in the N-dimensional space, and computation of a N-dimensional peak list using vector algebra to exploit geometrical properties of projections in the N-dimensional space. A reliable method of automated projection spectroscopy without restrictions on projection angles and dimensionality is thereby realized.

摘要翻译： 一种用于N维NMR实验的投影光谱的方法，具有以下步骤。 数据记录包括：a）从一组N维实验中选择N维NMR实验，选择投影的维度（D）和投影角度的j组投影角度的非约束选择 ，j> = 2; b）以所选投影角从N维NMR实验记录离散的j个投影集; c）对于每个j个投影光谱的峰值采样和创建峰值列表的特征在于d）使用矢量代数在N维谱中从相同共振产生的投影光谱中自动识别峰值（N> = 3） 利用N维空间中的投影的几何特性，以及使用向量代数计算N维峰值列表，以利用N维空间中的投影的几何特性。 从而实现了对投影角度和维度没有限制的自动投影光谱的可靠方法。

公开(公告)号：US07308365B2

公开(公告)日：2007-12-11

申请号：US11439161

申请日：2006-05-24

申请人： Francesco Fiorito ,  Sebastian Hiller ,  Gerhard Wider ,  Kurt Wüthrich

发明人： Francesco Fiorito ,  Sebastian Hiller ,  Gerhard Wider ,  Kurt Wüthrich

IPC分类号： G06F19/00

CPC分类号： G01R33/4625

摘要： A method of projection spectroscopy for N-dimensional NMR experiments with the following steps. Data recording through; a) selection of N-dimensional NMR experiments out of a group of N-dimensional experiments, selection of the dimensionalities (Di) of the projections and unconstrained selection of j sets of projection angles, with j≧2; b) recording of discrete sets of j projections from the N-dimensional NMR experiments at the selected projection angles; c) peak picking and creating a peak list for each of the j projection spectra is characterized by d) automated identification of peaks in the projection spectra that arise from the same resonance in the N-dimensional spectrum (N≧3) using vector algebra to exploit geometrical properties of projections in the N-dimensional space, and computation of a N-dimensional peak list using vector algebra to exploit geometrical properties of projections in the N-dimensional space. A reliable method of automated projection spectroscopy without restrictions on projection angles and dimensionality is thereby realized.

摘要翻译： 一种用于N维NMR实验的投影光谱的方法，具有以下步骤。 数据记录通过; a）从一组N维实验中选择N维NMR实验，选择投影的维数（D）和投影角度的j组的无约束选择，其中j> = 2; b）以所选投影角从N维NMR实验记录离散的j个投影集; c）对于每个j个投影光谱的峰值采样和创建峰值列表的特征在于d）使用矢量代数在N维谱中从相同共振产生的投影光谱中自动识别峰值（N> = 3） 利用N维空间中的投影的几何特性，以及使用向量代数计算N维峰值列表，以利用N维空间中的投影的几何特性。 从而实现了对投影角度和维度没有限制的自动投影光谱的可靠方法。