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基础数据准确性对近红外光谱分析结果的影响
引用本文:褚小立,袁洪福,陆婉珍.基础数据准确性对近红外光谱分析结果的影响[J].光谱学与光谱分析,2005,25(6):886-889.
作者姓名:褚小立  袁洪福  陆婉珍
作者单位:石油化工科学研究院,北京,100083
基金项目:国家自然科学基金(20075035)资助项目
摘    要:基础数据的准确性是影响近红外光谱分析结果的一个重要因素。文章以人工配制的四组分混合物体系和实际的汽油校正集样本为例,通过人为增加基础数据误差的方法,研究了基础数据的准确性对近红外光谱分析结果的影响。结果表明,基础数据的准确性对近红外分析模型及其预测结果都有一定的影响,基础数据越准确,所建立模型的精度越高,其对未知样本的预测结果也越准确。对于精度相对较差测试方法提供的基础数据,通过大量样本的光谱分析和化学计量学统计处理,近红外方法有可能得到更精确的预测结果。

关 键 词:近红外光谱  化学计量学  偏最小二乘法  校正模型  汽油  辛烷值
文章编号:1000-0593(2005)06-0886-04
修稿时间:2004年1月10日

Effects of the Accuracy of Reference Data on NIR Prediction Results
CHU Xiao-li,YUAN Hong-fu,LU Wan-zhen.Effects of the Accuracy of Reference Data on NIR Prediction Results[J].Spectroscopy and Spectral Analysis,2005,25(6):886-889.
Authors:CHU Xiao-li  YUAN Hong-fu  LU Wan-zhen
Institution:Research Institute of Petroleum Processing, Beijing 100083, China.
Abstract:Reference data are indispensable to build near-infrared spectroscopy (NIR)cal ibration models. In the present paper, the effects of the accuracy of refe re nce data on NIR calibration models and its prediction results were studied throu gh two routine applications based on partial least square regression methods. T he results indicate that the best NIR calibration statistics and the most accura te prediction results were aligned with the most accurate reference data. Howev er, based on statistical analysis of numerous calibration samples, it is possib le for NIR calibration models to obtain more accurate prediction results than th e laboratory reference data used in the calibration sets. It is better to make less search for high accurate reference data and instead to introduce more calib ration samples to improve the ruggedness of the calibration models.
Keywords:Near-infrared spectroscopy  Chemometrics  Par tial least square  Calibration model  Gasoline  Octane number
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