分段直接校正模型转移结合近红外光谱技术的甲醇汽油中甲醇定量分析方法研究

引用本文: 温晓燕, 徐艳艳, 李茂刚, 张天龙, 汤宏胜, 李华. 分段直接校正模型转移结合近红外光谱技术的甲醇汽油中甲醇定量分析方法研究[J]. 分析化学, 2021, 49(10): 1758-1765. doi: 10.19756/j.issn.0253-3820.211033 shu

Citation: WEN Xiao-Yan, XU Yan-Yan, LI Mao-Gang, ZHANG Tian-Long, TANG Hong-Sheng, LI Hua. Study on Transfer Performance of Methanol Gasoline Quantitative Analysis Model Based on Near-Infrared Spectroscopy Combined with Piecewise Direct Standardization[J]. Chinese Journal of Analytical Chemistry, 2021, 49(10): 1758-1765. doi: 10.19756/j.issn.0253-3820.211033 shu

分段直接校正模型转移结合近红外光谱技术的甲醇汽油中甲醇定量分析方法研究

温晓燕 ^1, ,
徐艳艳 ^2, ,
李茂刚 ^2, ,
张天龙 ^2, ,
汤宏胜 ^{2,
,} ,
李华 ^{2,3,
,}

1.
西安近代化学研究所, 西安 710065;
2.
西北大学化学与材料科学学院, 合成与天然功能分子化学教育部重点实验室, 西安 710127;
3.
西安石油大学化学化工学院, 西安 710065

通讯作者: 汤宏胜,E-mail:tanghongsheng@nwu.edu.cn; 李华,E-mail:huali@nwu.edu.cn

基金项目:
国家自然科学基金项目（Nos.22073074，21873076，21675123，21605123）资助。

摘要: 发展了一种基于分段直接校正（PDS）算法结合偏最小二乘法（PLS）的近红外光谱（NIR）定量分析模型转移方法，用于甲醇汽油中甲醇的准确定量分析。首先，制备了20个不同甲醇含量的甲醇汽油样品，并采集其NIR光谱；其次，考察了不同输入变量（800~2000 nm、1100~1900 nm、1100~1700 nm、1390~1700 nm）和光谱预处理方法对PLS校正模型预测性能的影响。在最优化的输入变量（1390~1700 nm）和光谱预处理方法（归一化（Nor）结合多元散射校正（MSC））条件下，分别构建了PLS校正模型和PDS-PLS转移模型。为了进一步验证PDS-PLS模型的预测性能，采用优化后的光谱分别构建了基于域自适应（DA）结合PLS的DA-PLS模型以及核域自适应（KDA）结合PLS的KDA-PLS模型。结果表明，相比其它PLS模型，采用PDS-PLS算法校正转移后构建的模型显著提升了子机预测集的预测性能，决定系数（R_P²）为0.9984，均方根误差（RMSE_P）为0.0056，平均相对误差（MRE_P）为4.36%。本研究成功建立了一种基于NIR光谱技术结合PDS-PLS的简单高效定量分析甲醇汽油中甲醇的模型转移方法，可为甲醇汽油品质快速分析与评价提供新的思路和方法。

关键词:

English

Study on Transfer Performance of Methanol Gasoline Quantitative Analysis Model Based on Near-Infrared Spectroscopy Combined with Piecewise Direct Standardization

1.
Xi'an Modern Chemistry Research Institute, Xi'an 710065, China;
2.
Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education, College of Chemistry & Materials Science, Northwest University, Xi'an 710127, China;
3.
College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an 710065, China

Corresponding author: TANG Hong-Sheng, ; LI Hua,

Received Date: 14 January 2021
Revised Date: 08 June 2021
Fund Project:
Supported by the National Natural Science Foundation of China (Nos.22073074, 21873076, 21675123, 21605123).

Abstract: The transfer performance of near infrared (NIR) spectrometry quantitative analysis model for methanol gasoline was studied based on piecewise direct standardization (PDS) algorithm. First, in the experimental environment, 20 methanol gasoline samples were prepared and their NIR spectra were collected. Secondly, the influence of different NIR wave ranges as input variables on the prediction performance of the model was explored. Thirdly, the effects of different spectral pretreatment methods on the NIR spectra were investigated. Based on the spectral data preprocessed by normalization (Nor) and multiple scattering correction (MSC), the initial PLS calibration model and PDS-PLS transfer model were constructed. Finally, to further verify the prediction performance of PDS-PLS model, PLS model based on original spectrum, domain adaptive (DA) and kernel domain adaptive (KDA) were constructed. The results showed that, compared with other PLS models, the model constructed by PDS-PLS calibration model had a significant improvement on the prediction performance. The coefficient of determination of prediction set (R_P²) was 0.9984, the root mean square error of prediction set (RMSE_P) was 0.0056, and the mean relative error (MRE_P) was 4.36%. The results showed that PDS-PLS was a simple and efficient model transfer method for NIR quantitative analysis of methanol gasoline.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

分段直接校正模型转移结合近红外光谱技术的甲醇汽油中甲醇定量分析方法研究

通讯作者: 汤宏胜,E-mail:tanghongsheng@nwu.edu.cn; 李华,E-mail:huali@nwu.edu.cn

English

Study on Transfer Performance of Methanol Gasoline Quantitative Analysis Model Based on Near-Infrared Spectroscopy Combined with Piecewise Direct Standardization

Corresponding author: TANG Hong-Sheng, ; LI Hua,

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

分段直接校正模型转移结合近红外光谱技术的甲醇汽油中甲醇定量分析方法研究

通讯作者: 汤宏胜,E-mail:tanghongsheng@nwu.edu.cn; 李华,E-mail:huali@nwu.edu.cn

English

Study on Transfer Performance of Methanol Gasoline Quantitative Analysis Model Based on Near-Infrared Spectroscopy Combined with Piecewise Direct Standardization

Corresponding author: TANG Hong-Sheng, ; LI Hua,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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