论文部分内容阅读
基于对三周期多维核磁共振波谱量子相干转移过程的理论分析,给出对任意周期(即任意维数)核磁共振波谱的通用的图论表达。研究结果表明:用多叉树表达多维、多量子谱的实验量子相干转移过程时,树的分叉数对应于量子阶,而树深度对应于时间周期数。在此基础上,运用第一作者所建立的 HBA 算法,实现了多维多量子谱的理论推算。这对于蛋白质 NMR 谱解析研究中的峰与具体自旋子的指认过程具有极重要的意义。作者的算法在 Sun4/280工作站上以 C~(++)语言实现。
Based on the theoretical analysis of the quantum coherent transfer process of the three-cycle multidimensional NMR spectra, a general graph theory expression for any periodic (ie arbitrary dimension) nuclear magnetic resonance spectra is given. The results show that the tree bifurcation number corresponds to the quantum order and the tree depth corresponds to the number of time periods when using multi-tree to express the experimental quantum coherent transfer process of multi-dimensional and multi-quantum spectrum. On this basis, using the HBA algorithm established by the first author, the theoretical calculation of multi-dimensional multi-quantum spectrum is realized. This is of great significance for the analysis of peaks in protein NMR spectra and the identification of specific spintrons. The author’s algorithm is implemented in the C ++ language on Sun4 / 280 workstations.