肾结石中钙离子含量红外光谱快速分析

摘要

含钙性肾结石是泌尿结石的主要成分,因此对钙离子含量的快速定量分析具有重要意义.采用衰减全反射傅里叶变换红外光谱法(attenuated total reflection-fourier transform infrared spectroscopy,ATR-FTIR)对由35份肾结石和46份配制结石组成的混合样品集的钙离子进行定量分析,不同的预处理方法和蒙特卡罗变量筛选方法(Monte Carlo uninformation variable elimination,MCUVE)用于模型的优化.光谱经多元散射校正(multiplicative scatter correction,MSC)和MCUVE处理后,模型的交互验证均方根误差(RMSECV)和预测均方根误差(RMSEP)都得到了降低,分别由2.62和3.04减小为2.06和1.88,预测相关系数为0.966.MSC结合MCUVE方法可以提高中红外光谱定量分析钙离子含量的分析精度,为肾结石的成因分析和分类提供一种快速的辅助分析方法.%Calcium in Renal Calculi is the main component for urinary' calculus, therefore, it has important significance for fast determination of the calcium content of renal calculi. Attenuated total reflection-Fourier transform infrared spectroscopy ( ATR-FTIR) technology is adopted for quantitative analysis of the calcium content both in 35 renal calculi and 46 preparation calculi samples. Spectral preprocessing methods and Monte Carlo uninformation variable elimina-tion( MCUVE) are used for model optimization. The RMSECV and RMSEP are reduced from 2. 62 and 3. 04 to 2. 06 and 1.88,and the correlation coefficient(Rv) is 0.966 when the spectra are preprocessed with multiplicative scatter correction( MSC) and MCUVE methods. MSC combined with MCUVE method can be used for improving the analysis precision of the calcium content by using ATR-FTIR technology, it also provide an auxiliary analytical methods for the cause analysis and classification of renal calculi.