Effect of Different Cuvettes on Detection of Acidity of Water by Near Infrared Spectroscopy and Correction Analysis
摘 要
为减小不同比色皿对近红外光谱测量结果的影响,提高水质酸度定量分析模型的预测精度,探讨了正交信号校正(OSC)用于不同比色皿的光谱背景干扰的去除效果。用两个同一批次的石英比色皿对32个不同pH的水样装样,采集近红外光谱数据,采用OSC对原始光谱进行预处理。比较OSC预处理前后两组光谱间的差异,并建立了水质酸度的偏最小二乘(PLS)定量分析模型,分析了光谱差异对模型预测精度的影响。结果表明:经OSC预处理后,两组光谱的平均差异值由0.004 2降低至0.001 3,光谱校正率达90%;与原始光谱建立的PLS模型相比,基于OSC预处理后的光谱建立的PLS模型的预测精度显著提高,预测均方根误差差值由0.912降低至0.205,相关系数差值由0.364降低至7.00×10-3,二者分别减小了78%和98%。
Abstract
In order to reduce the effect of different cuvettes on the measurement results of near infrared spectroscopy, as well as improve the prediction accuracy of quantitative analysis model for the acidity of water, the removel effect of orthogonal signal correction (OSC) on the spectral background interference from different curvettes was discussed. Two cuvettes from the same batch were used to load 32 water samples with different pH values, and near infrared spectral data were collected, and OSC was used to preprocess the original spectra. The difference between the two groups of spectra before and after OSC preprocessing was compared, and the partial least squares (PLS) quantitative analysis models were established to analyze the effect of spectral difference on the prediction accuracy of the models. As shown by the results, after OSC preprocessing, the average difference value between the two groups of spectra decreased from 0.004 2 to 0.001 3, and the spectral correction rate reached 90%. Compared with the PLS models established by the original spectra, the prediction accuracy of the PLS models established by the spectra after the OSC preprocessing was significantly improved, and the difference values of predicted root-mean-square error decreased from 0.912 to 0.205, and that of correlation coefficient decreased from 0.364 to 7.00×10-3, and both of them reduced by 78% and 98%, respectively.
中图分类号 O657.33 DOI 10.11973/lhjy-hx202304006
所属栏目 工作简报
基金项目 国家自然科学基金青年科学基金项目(51805177);华侨大学科研启动基金项目(11BS413)
收稿日期 2021/9/14
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备注李登珊,硕士研究生,主要从事近红外光谱分析研究
引用该论文: LI Dengshan,LI Lina,ZHANG Rencheng. Effect of Different Cuvettes on Detection of Acidity of Water by Near Infrared Spectroscopy and Correction Analysis[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2023, 59(4): 405~408
李登珊,李丽娜,张认成. 不同比色皿对近红外光谱法检测水质酸度的影响及校正分析[J]. 理化检验-化学分册, 2023, 59(4): 405~408
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【4】唐永生,陈争光.卷积神经网络和近红外光谱的土壤pH值预测[J].光谱学与光谱分析, 2021,41(3):892-897.
【5】李思,范开峰,黄启玉.利用NIRS和RI技术测试石油流体析蜡温度新方法[J].化工学报, 2020,71(7):3333-3344.
【6】刘振丙,高春洋,杨辉华,等.基于近红外光谱检测和平衡级联稀疏分类的药品鉴别方法[J].光谱学与光谱分析, 2017,37(2):435-440.
【7】程欲晓,张继东,邵敏,等.近红外光谱分析原油中水分和硫含量模型的建立及验证[J].理化检验-化学分册, 2020,56(6):621-626.
【8】何金成,杨祥龙,王立人,等.基于近红外光谱法的废水COD、BOD5、pH的快速测量[J].环境科学学报, 2007,27(12):2105-2108.
【9】杜艳红,张伟玉,杨仁杰,等.基于可见-近红外光谱的水质pH值分析[J].湖北农业科学, 2012,51(3):612-614.
【10】BAO Y D, LIU F, KONG W W, et al. Measurement of soluble solid contents and pH of white vinegars using VIS/NIR spectroscopy and least squares support vector machine[J]. Food and Bioprocess Technology, 2014,7(1):54-61.
【11】SJÖBLOM J, SVENSSON O, JOSEFSON M, et al. An evaluation of orthogonal signal correction applied to calibration transfer of near infrared spectra[J]. Chemometrics and Intelligent Laboratory Systems, 1998,44(1/2):229-244.
【12】PORNPRASIT R, PORNPRASIT P, BOONMA P, et al. A study on prediction performance of the mechanical properties of rubber using Fourier-transform near infrared spectroscopy[J]. Journal of Near Infrared Spectroscopy, 2018,26(6):351-358.
【13】WANG A D, YANG P, CHEN J, et al. A new calibration model transferring strategy maintaining the predictive abilities of NIR multivariate calibration model applied in different batches process of extraction[J]. Infrared Physics&Technology, 2019,103:103046.
【14】KUMAR K. Orthogonal signal correction assisted PLS analysis of EEMF spectroscopic data sets:Fluorimetric analysis of polycyclic aromatic hydrocarbon mixtures[J]. SN Applied Sciences, 2020,2(5):831-831.
【15】王其滨,杨辉华,潘细朋,等.随机森林结合直接正交信号校正的模型传递方法[J].激光与红外, 2020,50(9):1081-1087.
【16】胡国田,何东健,SUDDUTH K A.基于直接正交信号校正的土壤磷和钾VNIR测定研究[J].农业机械学报, 2015,46(7):139-145.
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