| 李文龙1，叶子寒2，王琰1，孙悦文1，毕艳兰1，彭丹1，李军1.基于FTIR的环氧化植物油开环过程中
指标监测研究[J].中国油脂,2025,50(3):.[LI Wenlong1, YE Zihan2, WANG Yan1, SUN Yuewen1, BI Yanlan1,
PENG Dan1, LI Jun1.FTIR-based method for indicator monitoring during the ring-opening of epoxidized vegetable oils[J].China Oils and Fats,2025,50(3):.] |
| 基于FTIR的环氧化植物油开环过程中
指标监测研究 |
| FTIR-based method for indicator monitoring during the ring-opening of epoxidized vegetable oils |
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| DOI： |
| 中文关键词: FTIR 植物油基多元醇 羟基值 环氧值 聚合羟基值 化学计量学 |
| 英文关键词:vegetable oils-based polyols hydroxyl value epoxy value polymeric hydroxyl value chemometrics |
| 基金项目:河南工业大学粮油食品学院省部级科研平台开放课题项目（GO202306）；学生学术及科技创新培育项目（GJXY202406） |
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| Author Name | Affiliation | | LI Wenlong1, YE Zihan2, WANG Yan1, SUN Yuewen1, BI Yanlan1,
PENG Dan1, LI Jun1 | 1.Food Engineering Technology Research Center/Key Laboratory of Henan Province, Henan University of
Technology, Zhengzhou 450001, China
2.College of International Education, Henan
University of Technology, Zhengzhou 450001, China |
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| 中文摘要: |
| 为满足工业化生产过程中对植物油基多元醇性能的在线快速检测，以环氧大豆油为原料，合成了57个不同羟基含量的植物油基多元醇〔羟基值（KOH）94.1~229.4 mg/g、环氧值0~3.68%、聚合羟基值（KOH）85.1~207.5 mg/g〕，采用傅里叶红外光谱（FTIR）仪对样品进行扫描，以43个样品作为建模集，14个样品作为验证集，建立基于FTIR的不同植物油基多元醇的羟基值、环氧值和聚合羟基值的定量模型。考察了归一化、二阶导数、标准正态变量变换、多元散射校正、正交散射校正（OSC）光谱预处理方法对定量模型的影响，确定了最佳建模波段，并比较了主成分回归（PCR）、偏最小二乘法（PLS）和支持向量机回归（SVR）3种建模方法的建模效果。结果表明：使用OSC预处理方法得到的羟基值、环氧值和聚合羟基值PLS模型的校正集均方根误差，相比于原始数据PLS模型分别降低12.2%、12.2%和13.0%；羟基值、环氧值和聚合羟基值建模的最佳波段分别为500~4 000 cm-1、800~900 cm-1、1 000~1 200 cm-1；羟基值和聚合羟基值模型的最佳建模方法为PLS，环氧值模型的最佳建模方法为PLS和PCR，羟基值、环氧值和聚合羟基值最优模型的决定系数（R2）均达到0.98以上。综上，采用FTIR技术在线快速检测植物油基多元醇羟基值、环氧值和聚合羟基值的方法是可行的。 |
| 英文摘要: |
| To meet the online rapid monitoring of properties of vegetable oils-based polyols during industrial production, epoxidized soybean oils were used as the raw material to prepare 57 vegetable oils-based polyols (hydroxyl value of 94.1-229.4 mgKOH/g, epoxy value of 0-3.68%, polymeric hydroxyl value of 85.1-207.5 mgKOH/g) with different hydroxyl contents. Fourier transform infrared spectroscopy (FTIR) was taken to scan those vegetable oils-based polyols with 43 of them as the calibration set and the rest as the validation set so as to establish the quantitative models of hydroxyl, epoxy, and polymeric hydroxyl values. The effects of Normalization, Second-order derivatives, Standard Normal Variable Transformation, Multiple Scattering Correction, and Orthogonal Scattering Correction (OSC) on the quantitative models of the three indicators were examined. The optimal modeling wavenumber ranges were identified and the effects of three modeling methods Principal Component Regression (PCR), Partial Least Squares (PLS), and Support Vector Machine Regression（SVR） were compared on modeling performance. The results showed that the root mean square errors of calibration of PLS models obtained using the OSC-preprocessed data were reduced by 12.2%, 12.2%, and 13.0% for hydroxyl, epoxy, and polymeric hydroxyl values, respectively, compared to those using the original data. The optimal wavenumber ranges were 500-4 000 cm-1, 800-900 cm-1, and 1 000-1 200 cm-1 for hydroxyl value, epoxy value, and polymeric hydroxyl value models, respectively. The best modeling method for hydroxyl value and polymeric hydroxyl value models was PLS, and for epoxy value model was PLS and PCR. The coefficients of determination (R2) of the optimal models for the three indicators all reached above 0.98. Thus, it is feasible that FTIR technique is used to establish quantitative models for rapid monitoring of hydroxyl, epoxy, and polymeric hydroxyl values of vegetable oils-based polyols. |
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