正交试验设计在近红外光谱建模参数优化选择中的应用
Application of Orthogonal Experimental Design to Optimized Selection of Modeling Factors in NIR Spectral Analysis
摘 要
应用正交试验设计法，以测定胺类燃料中水分为实例进行近红外光谱（NIR）建模参数的优化选择。以样本集划分方法、校正集比例、光谱预处理方法和波段选择等作为因素进行正交设计，分别建立校正模型，以验证集的标准预测偏差（SEP）为正交试验结果。通过正交试验结果分析，确定最佳建模参数，并且围绕最大影响因素进行优化调整，使预测模型的稳健性和测量结果的准确性得到提高。
建模参数
优化选择
近红外光谱
orthogonal experimental design
modeling factor
optimized selection
near infrared spectroscopy
Abstract
Orthogonal experimental design (OED) was applied to the optimization of selection of parameters for modeling in NIR spectroscopy by taking determination of moisture in amine fuel as example. The method of division of sample sets, proportion of the calibration set, pretreatment of spectra and selection of spectral band were taken as the factors in the OED. Calibration models were established separately, and standard prediction deviations (SEP) of the valication set obtained by the model were taken as the results of OED. Through analysis of the results of OED, optimum modeling parameters were determined, and optimal adjustments were made further around the most influential factor, in order to improve the steadiness of the prediction models and the accuracy of predicted results.
中图分类号 O657.33 DOI 10.11973/lhjy-hx201804010
所属栏目 工作简报
基金项目
收稿日期 2017/4/3
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备注邢志娜,副教授,硕士,主要从事液体推进剂与燃油分析测试技术研究,xingna112@sina.com
引用该论文: XING Zhina,WANG Juxiang,LIU Jie,GUO Hengguang. Application of Orthogonal Experimental Design to Optimized Selection of Modeling Factors in NIR Spectral Analysis[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2018, 54(4): 419～422
邢志娜,王菊香,刘洁,郭恒光. 正交试验设计在近红外光谱建模参数优化选择中的应用[J]. 理化检验－化学分册, 2018, 54(4): 419～422
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参考文献
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【2】詹雪艳,赵娜,林兆洲,等.校正集选择方法对于积雪草总苷中积雪草苷NIR定量模型的影响[J].光谱学与光谱分析, 2014,34(12):3267-3272.
【3】石鲁珍,张景川,蒋霞,等.校正样品的选择对南疆红枣水分NIR定量模型的影响研究[J].食品科技, 2016,41(1):82-85.
【4】邢志娜,王菊香,刘洁.航空煤油初馏点近红外光谱分析模型的预处理方法及波段优选[J].理化检验-化学分册, 2013,49(1):29-32.
【5】TRYGG J, WOLD S. Orthogonal projections to latent structures (O-PLS)[J]. Chemometrics, 2002,16(3):119-128.
【6】耿颖,相秉仁,何兰.净分析信号算法用于近红外模型优化的研究[J].光谱学与光谱分析, 2015,35(10):2730-2733.
【7】丁家欣,张秋海,李树莉,等.应用近红外光谱法快速测定蜂蜜中葡萄糖和果糖含量[J].光谱学与光谱分析, 2016,36(10):197-198.
【8】郑少华,姜奉华.试验设计与数据处理[M].北京:中国建材工业出版社, 2004:67-69.
【9】王丽杰,蔡丽娟,周真,等.直接正交校正用于牛奶成分近红外光谱分析[J].红外技术, 2008,30(9):546-550.
【10】SOLDADO A, FEARN T, MARTÍNEZ-FERNÁNDEZ A, et al. The transfer of NIR calibrations for undried grass silage from the laboratory to on-site instruments:Comparison of two approaches[J]. Talanta, 2013,105:8-14.
【11】马永恒,杨力.正交试验在能谱仪定量分析中的应用[J].理化检验-物理分册, 2013,49(6):378-382.
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