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（NMR）实验，这些实验依赖于一种新的方法从多维时间信号中提取信息。 滤波器对角化方法（FDM）将被用作快速傅立叶变换方法的替代方法，以处理原始时域NMR数据。 使用FDM算法程序，将提取以下频谱参数：频率、线宽、幅度和相位。 这种方法预计将导致有用的输入各种分配和结构优化包，并提供了一个机会，重新制定有多少NMR实验进行脉冲序列/数据采集阶段。 核磁共振光谱是一种分析技术，被化学家和其他科学家广泛用于获得分子的结构信息。 这种新的NMR分析方法的发展成果预计将对广泛的化学分析问题产生影响，从小分子的大型组合库的光谱的常规分配到大的生物相关分子的结构测定。

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.