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  

Influence of Concentration Sequence on the Signal-to-Noise Ratio of Cross Peaks of 2D Asynchronous Spectra Generated by Using the DAOSD Approach

作　　者：张瑾[1,2] 郭然[2] 康廷国[1] 贺安琪[2] 翁诗甫[2] 夏锦明[3] 凌晓锋[4] 徐怡庄[2] 吴瑾光[2] 

机构地区：[1]辽宁中医药大学药学院,辽宁大连110032 [2]北京分子科学国家实验室,稀土材料化学及应用国家重点实验室,北京大学化学与分子工程学院,北京100871 [3]沈阳度太生物制药研究中心,辽宁沈阳110031 [4]北京大学第三医院,北京100083

出　　处：《光谱学与光谱分析》2015年第5期1193-1198,共6页Spectroscopy and Spectral Analysis

基　　金：国家自然科学基金项目(51373003);北京市自然科学基金项目(2122059)资助

摘　　要：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。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 increases 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 concentration sequence to maximize S/N ratio of cross peaks in the 2Dasynchronous spectra generated by using the DAOSD approach proposed in our previous study so that weak intermolecular interaction can be probed.

关 键 词：双异步正交样品设计 红外光谱 交叉峰强 

分 类 号：O657.3[理学—分析化学]