奇异值分解最小二乘法解析平衡态光谱数据  

Analysis or IR Spectra at Equilibrium States by Singular Value Decomposition Least Squares Method

作　　者：朱永春[1] 卢志玉[1] 李玉侠[2] 

机构地区：[1]沈阳医学院医学基础部化学教研室,沈阳110031 [2]沈阳农业大学基础部物理学教研室,沈阳110161

出　　处：《沈阳医学院学报》2000年第4期209-211,共3页Journal of Shenyang Medical College

摘　　要：目的　以化学计量学为基础，建立一种用于解析平衡态红外光谱数据 的奇异值分解最小二乘法。方法以数值模拟方法构造二组分酸碱平衡体系及其 光谱数据，在 ＭＡＴＬＡＢ环境下实现奇异值分解最小二乘法并对数据进行分析。结 果该方法既可以获得引起红外光谱变化的组分数及其光谱，又能给出各组分数 随时间的变化，与酸碱平衡原理相结合，获得模拟物质的酸碱平衡常数为ｐＫａ＝ ６．１５。结论　奇异值分解最小二乘法是处理平衡态红外光谱的有效工具。Objective To analyse IR spectra at equilibrium states of biomolecular. Methods The Singular Value Decompostiton Least Squares (SVDLS) method was developed according to the principle of stoichiometry. Results Acid-base equilibrium system with two components and their IR spectra were established by numerical simulation methods, and analyzed by SVDLS. The SVDLS treatment of IR spectra from acid-base equilibrium system calculated not only. the number of components and their spectra, but also the concentration distribution of each component. With acid.base equilibrium principle, the chemical equilibrium constant pKa=6. 15 was also obtained. Conclusion The SVDLS method is a powerful tool in treating the IR apectra at equilibrium states of biomolecular.

关 键 词：奇异值分解最小二乘法 酸碱平衡体系 红外光谱 

分 类 号：O657.33[理学—分析化学]