浓度序列对基于双异步正交样品设计构建的二维异步谱峰信噪比的影响

摘要

In the present work ,computer simulation was performed on a model chemical system where two solutes (denoted as P and Q ,respectively) are dissolved in the same solution .Under intermolecular interaction between P and Q ,part of P undergoes subtle structural variation and converts into U while part of Q converts into V .The strength of intermolecular interaction can be characterized by the corresponding equilibrium constant K .Our preliminary studies indicate that the S/N ratio of cross peak in-creases considerably as n increases .Moreover ,the S/N ratio of the cross peak from the asynchronous spectra can be improved significantly when the suitable concentrations of P and Q are adopted .This work is helpful for a selection of suitable concentra-tion sequence to maximize S/N ratio of cross peaks in the 2D asynchronous spectra generated by using the DAOSD approach pro-posed in our previous study so that weak intermolecular interaction can be probed .%双异步正交样品设计（DAOSD）是通过对样品体系施加浓度的微扰，诱导光谱信号产生动态变化，并通过数学处理研究样品中物质间相互作用的二维相关光谱方法。提高二维谱图的信噪比对于谱图中交叉峰的分辨乃至物质间相互作用的考察有着十分重要的意义。通过计算机模拟考察了DAOSD构建二维相关光谱的方法中样品浓度序列对光谱行为影响。结果表明，在溶液数量较少的情况下，通过改变样品的浓度和组合顺序，可以有效提高交叉峰的信噪比，从而得到更高质量的二维谱图。