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人体血红蛋白FTIR/ATR光谱分析的模型优选
Model Optimization of FTIR/ATR Spectroscopy Analysis for Human Blood Hemoglobin
【作者】 潘涛; 韩筠; 彭爱红; 尹浩; 田佩玲; 韦相才;
【Author】 PAN Tao~1,HAN Yun~1,PENG Ai-hong~1,YIN Hao~1,TIAN Pei-ling~2,WEI Xiang-cai~(2*) 1.Key Laboratory of Optoelectronic Information and Sensing Technologies of Guangdong Higher Educational Institutes,Jinan University,Guangzhou 510632,China 2.Family Planning Research Institute of Guangdong,Guangzhou 510600,China
【机构】 光电信息与传感技术广东普通高校重点实验室(暨南大学); 广东省计划生育科学技术研究所;
【摘要】 采用傅里叶变换红外光谱(FTIR)结合衰减全反射(ATR)技术、Savitzky-Golay(SG)光谱平滑方法和偏最小二乘(PLS)回归建立人体血红蛋白(HGB)的快速定量分析模型。利用计算机算法平台,将483种SG平滑模式和不同PLS因子数(从1~30)任意组合,分别建立SG平滑PLS模型,按照预测效果进行优选,得到最优SG平滑模式为1阶导数平滑,2次多项式,59平滑点数,最优PLS因子数为8,最优RMSEP,RP和RRMSEP分别为2.11 g·L-1,0.962和3.11%。结果表明,SG平滑模式和PLS因子数的联合优选可以明显改善模型的预测效果。
【Abstract】 The rapid quantitative analysis models of the human blood hemoglobin(HGB) were developed by FTIR spectrometer. ATR techniques,Savitzky-Golay(SG) smoothing method and PLS regression.By computer algorithm,for any combination of 483 SG smoothing modes and PLS factors(1-30),PLS models were established respectively.By the prediction effect,the optimal SG smoothing mode was first order derivation,2 degree polynomial,59 smoothing points,the optimal PLS factor,RMSEP. Rp and RRMSEP were 8,2.11 g·L-1,0.962 and 3.11%respectively.The results showed joint optimization of SG smoothing modes and PLS factors improved the model prediction effect obviously.
【Key words】 HGB; FTIR/ATR; Savitzky-Golay smoothing; PLS;
- 【会议录名称】 第十六届全国分子光谱学学术会议论文集
- 【会议名称】第十六届全国分子光谱学学术报告会
- 【会议时间】2010-11-02
- 【会议地点】中国河南郑州
- 【分类号】R446.1;O657.3
- 【主办单位】中国光学学会、中国化学会