New NMR Techniques Exploiting the Filter Diagonalization Method

加州大学欧文分校的Athan Shaka在实验物理化学计划的支持下开发了一系列新的脉冲核磁共振实验，这些实验依赖于一种从多维时间信号中提取信息的新方法。滤波对角化方法将被用来替代快速傅立叶变换方法来处理原始的时间域核磁共振数据。使用频分复用算法程序，将提取以下频谱参数：频率、线宽、幅度和相位。这种方法有望为各种赋值和结构改进程序包提供有用的输入，并提供机会重新制定在脉冲序列/数据采集阶段进行多少核磁共振实验。核磁共振波谱是化学家和其他科学家广泛使用的一种分析技术，用于获取分子的结构信息。这种新的核磁共振分析方法的开发结果预计将对广泛的化学分析问题产生影响，从常规的从大的小分子组合库中指定光谱到能够确定与生物相关的大分子的结构。

Athan Shaka of the University of California, Irvine is supported by the Experimental Physical Chemistry Program to develop a new family of pulsed nuclear magnetic resonance (NMR) experiments that rely on a novel approach to extract information from multi-dimensional time signals. The filter diagonalization method (FDM) will be used as an alternative to the fast Fourier transform method to process raw time-domain NMR data. Using the FDM algorithm procedure, the following spectral parameters will be extracted: frequencies, linewidths, amplitudes, and phases. This approach is expected to lead to useful input for various assignment and structural refinement packages, and provide an opportunity to reformulate how many NMR experiments are carried out at the pulse sequence/data acquisition stage. Nuclear magnetic resonance spectroscopy is an analysis technique that is widely used by chemists and other scientists to derive structural information about molecules. Outcomes from development of this new NMR analysis method are expected to have impact across a wide range of chemical analysis problems, ranging from routine assignment of spectra from large combinatorial libraries of small molecules to enabling the structure determinations of large biologically relevant molecules.