一维核磁共振谱数据的小波变换压缩

本成功地将小波变换的多尺寸信号分解（ＭＲＳＤ）方法用于一维核磁共振（ＮＭＲ）信号的数据压缩。将一幅由３２７６８个数据点构成的ＮＭＲ谱图压缩至５１２个数据点,仍能在均方差很小（２．７７６９×１０＾－４）的情况下很好地重建原始谱图。     

Two-dimensional Fourier transform of arbitrarily sampled NMR data sets

A new procedure for Fourier transform with respect to more than one time variable simultaneously is proposed for NMR data processing. In the case of two-dimensional transform the spectrum is calculated for pairs of frequencies, instead of conventional sequence of one-dimensional transforms. Therefore, it enables one to Fourier transform arbitrarily sampled time domain and thus allows for analysis of high dimensionality spectra acquired in a short time. The proposed method is not limited to radial sampling, it requires only to fulfill the Nyquist theorem considering two or more time domains at the same time. We show the application of new approach to the 3D HNCO spectrum acquired for protein sample with radial and spiral time domain sampling.     

Phasing arbitrarily sampled multidimensional NMR data

The recent re-introduction of the two-dimensional Fourier transformation (2D-FT) has allows for the transformation of arbitrarily sampled time domain signals. In this respect, radial sampling, where two incremented time dimensions (t(1) and t(2)) are sampled such that t(1)=taucosalpha and t(2)=tausinalpha, is especially appealing because of the relatively small leakage artifacts that occur upon Fourier transformation. Unfortunately radially sampled time domain data results in a fundamental artifact in the frequency domain manifested as a ridge of intensity extending through the peak positions perpendicular to +/- the radial sampling angle. Successful removal of the ridge artifacts using existing algorithms requires absorptive line shapes. Here we present two procedures for retrospective phase correction of arbitrarily sampled data.     

Linear phase correction of folded multidimensional NMR data by zero inter-filling

We describe a procedure to enable linear phase correction of extensively folded multidimensional NMR data. This involves adding zeros in between data points in the indirect dimension to increase the effective bandwidth in the associated spectral window. A standard linear phase correction can then be applied to the data and a properly phased spectrum obtained after additional shuffling of the data in many instances.     

An alternative approach for recording of multidimensional NMR data based on frequency dependent folding mechanism

A new scheme for obtaining HSQC spectra with improved resolution or in a shorter time called SHARC (Shaped Arrayed data aCquisition protocol) is proposed, which uses region selective RF pulses and allows the sweep width to be adjusted individually for each region. It thus bypasses the problems with the Nyquist theorem associated with other method suggested for this purpose. Assignment of the cross-peaks to their respective region is achieved by manipulating the phases of the RF pulses and/or their frequencies. SHARC NMR can be applied without any previous knowledge of the chemical shift distribution, but can be further optimized on the basis of a quick overview spectrum.     

Randomization improves sparse sampling in multidimensional NMR

While a number of strategies have been developed to reduce data collection requirements for multidimensional NMR based on non-Fourier methods of spectrum analysis, there is an increasing awareness that the principal differences in the performance of these methods is attributable to the sampling strategies employed, and not the method of spectrum analysis per se. The ability of maximum entropy reconstruction to utilize essentially arbitrary sampling schemes makes it a useful platform for comparative analysis of sampling strategies. Here we use maximum entropy reconstruction to demonstrate that artifacts characteristic of sparse sampling result from regularity in the sampling pattern, and that they can be substantially reduced by introducing a degree of randomness to an otherwise regular sampling scheme, without requiring additional sampling.     

超声断层扫描数据压缩的时间窗构造及数据提取方法

介绍了一种针对三维超声断层扫描系统的数据压缩方法,该方法通过检测最早的目标反射重构目标表面位置;依据表面位置,计算目标回波信号的起止时间;以此为依据构造时间窗,标明成像算法所需数据在采样序列中存在的时间范围;最终提取有用数据,完成数据压缩。临床数据被用于算法的效果评价。结果表明,该方法可达到平均2.27的压缩率和0.21的压缩率标准差,以及2.25的数据传输加速比。较传统数据压缩方法,该方法只利用回波时域信息,可作为预压缩方法和传统方法结合使用以获得更高的压缩率。     

银杏黄酮的NMR指纹图谱分析

通过 GBE水解后的 1H- NMR,13 C- NMR,DEPT及 1H- 1H COSY,HMQC和 HMBC谱的综合分析 ,确定了槲皮素、山萘酚、异鼠李素这三种主要苷元的信号归属和质量百分含量 ;为银杏黄酮混合物提供了一种有效的指纹图谱及定量分析的方法。     

Methods for peak assignment in low-resolution multidimensional NMR cross-correlation relaxometry

Several NMR protocols are presented for assigning peaks in complex T1-T2 spectra, including the effects of varying the spectrometer frequency and the CPMG pulsing rate. Extensions into a third dimension based on chemical-shift; diffusion- and field-cycled weighted T1-T2 cross-correlation methods are also explored as a means of peak assignment. We illustrate the power of these novel techniques with reference to simple aqueous sucrose solutions, but the methodology should be generally applicable.     

基于子波变换的光谱信息数据压缩方法

本文介绍一种基于子波变换的光谱信息数据压缩方法，利用子波变换的多尺度分析原理，将原始光谱数据分解成集中源信号绝大部分能量的模糊信号和反映源信号变化特性的锐化信号。由于锐化信号只有源信号变化梯度大的区域系数值才较大，其他区域都接近零，只需保存少量的系数，就可以实现数据压缩，用本文方法，对２１种典型地物光谱数据进行了数据压缩实验，在１．０～１．７均方根误差情况下，若压缩结果不编码，压缩比一般为４：１～     

Fast multidimensional NMR: radial sampling of evolution space

Multidimensional NMR spectroscopy can be speeded up by limited radial sampling of the time-domain evolution data. The resulting frequency-domain projections are used to reconstruct the full NMR spectrum. New algorithms are proposed to suppress back-projection artifacts while retaining optimum sensitivity. The method is illustrated by experiments on the 900 MHz HNCO spectrum of a protein, HasA.     

Spectral deconvolution of NMR cross polarization data sets

The COmponent-REsolved (CORE) strategy has been employed, for the first time to solid state NMR spectroscopy. CORE was used to extract two time-dependent spectral components in 24 ²⁹Si{¹H} NMR spectra, recorded on a meso-structured silica material under conditions of cross polarization evolution. No prior assumptions were made about the component bandshapes, which were both found to be skewed to higher chemical shifts. For the silica fragments close to protons this skewness could be rationalized by a distribution of the degree of condensation in the silica network; however, for the other component the non-Gaussian shape was unexpected. We expect that the same strategy could be applied to a range of experiments in solid-state NMR spectroscopy, where spectral distributions or kinetic parameters need to be accurately extracted.     

二维核磁共振数据的噪声剔除与数据压缩

讨论了对二维核磁共振数据进行噪声剔除与数据压缩的一般原理与方法,介绍在Sun图形工作站上的实现情况,并给出实验结果与分析。