Rapid Determination of Cetane Value of Diesel Oil by Raman Spectroscopy Combined with Partial Least Square Method
摘 要
建立了拉曼光谱法结合偏最小二乘法(PLS)测定柴油十六烷值的方法。采集124个含有不同十六烷值柴油样品的拉曼光谱图,通过对校正集和预测集数量、光谱预处理方法、主因子数及光谱范围进行优化,建立了PLS模型。优化后的建模条件为:校正集和预测集的数量分别为103和21,采用卷积平滑和标准正态变量变换对光谱进行预处理,选择主因子数为7,对700~1 700 cm-1和2 700~3 100 cm-1两个光谱范围同时进行建模。结果显示:PLS模型的校正均方根误差为0.913,校正相关系数为0.954 3,预测均方根误差为0.911,预测相关系数为0.924 6。利用该模型对柴油进行分析,所得结果与标准发动机法测定结果相符,绝对误差为-2.9~2.9。
Abstract
A method for the determination of cetane value of diesel oil by Raman spectroscopy combined with partial least square (PLS) was established. 124 Raman spectra of diesel oil samples with different cetane values were collected. The amount of calibration set and prediction set, the spectral pretreatment method, the number of principal factor and the spectral region were optimized to accomplish PLS model. The optimized modeling conditions were as follows. The quantity of calibration set and prediction set was 103 and 21, respectively. The spectra was preprocessed by smoothing convolution and standard normal variable change.The number of principal factor was 7. The spectral regions were 700-1 700 cm-1 and 2 700-3 100 cm-1. The results showed that the root mean square error of correction of the PLS model was 0.913, the correlation coefficient was 0.954 3, the root mean square error of prediction of model was 0.911 and the prediction coefficient was 0.924 6. This model was used to analyze diesel oil, and the results of PLS model were consistent with the results of standard engine method, with absolute error in the range of -2.9-2.9.
中图分类号 O657.3 DOI 10.11973/lhjy-hx202110004
所属栏目 工作简报
基金项目 国家重点研发计划项目(2017YFF018905)
收稿日期 2020/6/17
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备注邱丰,高级工程师,主要从事石油及石化产品检验鉴定工作,qiufeng@customs.gov.cn
引用该论文: QIU Feng,YU Yanwen,WEI Yufeng,LI Xiaofei,SHU Xi,LIU Shu. Rapid Determination of Cetane Value of Diesel Oil by Raman Spectroscopy Combined with Partial Least Square Method[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2021, 57(10): 885~889
邱丰,俞艳文,魏宇锋,黎霄斐,舒锡娜,刘曙. 拉曼光谱法结合偏最小二乘法快速测定柴油十六烷值[J]. 理化检验-化学分册, 2021, 57(10): 885~889
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【3】ALVES J C L, HENRIQUES C B, POPPI R J. Determination of diesel quality parameters using support vector regression and near infrared spectroscopy for an in-line blending optimizer system[J]. Fuel, 2012, 97:710-717.
【4】DUBROVKIN J. Linear transformations of multivariate calibration models in near infrared spectroscopy:A comparative study[J]. Journal of Near Infrared Spectroscopy, 2017, 25(4):223-230.
【5】徐广通, 刘泽龙, 杨玉蕊, 等.近红外光谱法测定柴油组成及其应用[J].石油学报(石油加工), 2002, 18(4):65-71.
【6】李敬岩, 安晓春, 田松柏, 等.柴油十六烷值快速分析技术研究[J].石油炼制与化工, 2016, 47(5):101-107.
【7】詹白勺, 杨建国, 刘雪梅, 等.应用近红外可见光谱快速测量柴油十六烷值[J].光谱学与光谱分析, 2017, 37(6):1749-1753.
【8】FENG F, WU Q S, ZENG L B. Rapid analysis of diesel fuel properties by near infrared reflectance spectra[J]. Spectrochimica Acta Part A:Molecular and Biomolecular Spectroscopy, 2015, 149:271-278.
【9】王正方.近红外分析仪测定柴油十六烷值分析方法的建立[J].石油化工技术与经济, 2015, 31(1):31-34.
【10】林彬, 陈国需, 杜鹏飞, 等.拉曼光谱技术在石油产品分析中的研究进展[J].重庆理工大学学报(自然科学), 2017, 31(9):145-151.
【11】包丽丽, 齐小花, 张孝芳, 等.几种常用油品拉曼光谱的检测及分析[J].光谱学与光谱分析, 2012, 32(2):394-397.
【12】高波, 李哲.柴油组成对十六烷值与十六烷指数关联性的影响[J].石化技术与应用, 2010, 28(1):27-30.
【13】SANTOS V O, OLIVEIRA F C C, LIMA D G, et al. A comparative study of diesel analysis by FTIR, FTNIR and FT-Raman spectroscopy using PLS and artificial neural network analysis[J]. Analytica Chimica Acta, 2005, 547(2):188-196.
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