葡萄糖水溶液FTIR/ATR光谱分析的吸收峰组合模型  

Combination Models of Absorption Peaks for FTIR/ATR Spectroscopy Analysis of Glucose Aqueous Solutions

作　　者：吴灵玲[1,2] 潘涛[1] 谢军[1] 

机构地区：[1]暨南大学光电信息与传感技术广东普通高校重点实验室,广东广州510632 [2]暨南大学生物工程学系,广东广州510632

出　　处：《佳木斯大学学报（自然科学版）》2011年第3期367-369,共3页Journal of Jiamusi University：Natural Science Edition

基　　金：国家自然科学基金(10771087;61078040);广东省科技计划项目(2009B030801239)

摘　　要：利用傅立叶变换红外光谱(FTIR)结合衰减全反射(ATR)技术建立葡萄糖水溶液的分析模型.基于葡萄糖水溶液与去离子水的差谱,找到5个吸收峰:1150,1103,1078,1034,991(cm-1).建立吸收峰组合多元线性回归(MLR)模型,最优组合为1103,1034,991(cm-1),对应预测均方根偏差(RMSEP)、预测相关系数(RP)分别为0.933 mmol/L,0.989,大幅度优于全谱(4500-600 cm-1)偏最小二乘(PLS)模型的预测效果,并且大大降低了模型复杂性.为了得到稳定可靠的结果,所有模型都是基于50个定标集和预测集划分的平均效果得到的.By using Fourier transform infrared spectroscopy（FTIR） and attenuated total reflection（ATR） technology,the analysis models for glucose aqueous solution was established.Based on the subtracted spectra of glucose aqueous solution for de-ionized water,five absorption peaks 1150,1103,1078,1034,991（cm-1） were found.Multiple linear regression（MLR） models of absorption peaks combination were established,the optimal absorption peaks combination was 1103,1034,991（cm-1）,the corresponding root mean squared error of predication（RMSEP）,correlation coefficient of predication（RP） were 0.993 mmol/L,0.989 respectively.It was greatly better than one of partial least squares（PLS） model in the whole spectral collecting region（4500-600 cm-1）,and model complexity was reduced largely.To get the stable and reliable results,all models were obtained by the average data based on 50 different divisions of calibration set and prediction set.

关 键 词：葡萄糖水溶液 FTIR/ATR光谱 吸收峰组合 MLR模型 

分 类 号：O657.3[理学—分析化学]