拉曼光谱法分析与鉴别4种不同的白色蜡质  

Analysis and identification of four different white waxes by Raman spectroscopy

作　　者：张书迪 高水天 陈芳芳 庞海月 王贵弘 ZHANG Shu-di;GAO Shui-tian;CHEN Fang-fang;PANG Hai-yue;WANG Gui-hong(Engineering Research Center of Natural Cosmeceuticals of College of Fujian Province,Xiamen Medical College,Xiamen Fujian 361023,China;Department of Public Health and Medical Technology,Xiamen Medical College,Xiamen Fujian 361023,China)

机构地区：[1]厦门医学院天然化妆品福建省高校工程研究中心,福建厦门361023 [2]厦门医学院公共卫生与医学技术系,福建厦门361023

出　　处：《当代化工》2023年第12期3002-3008,共7页Contemporary Chemical Industry

基　　金：福建省自然科学基金青年创新项目(项目编号:2022J05321);厦门市自然科学基金(项目编号:3502Z20227312)。

摘　　要：对来自白蜂蜡、聚乙烯蜡、地蜡以及石蜡的28个样品进行拉曼光谱法分析,考察532 nm和633 nm激发光对拉曼信号的影响,并分别使用PCA和PLS算法构建数学模型,比较2种模型的聚类、分类和预测能力。最终发现532 nm激发光下不同蜡质的拉曼信号差异更大,使用PCA算法建模将4种蜡质区分的效果不佳,而PLS-DA模型则有更好的聚类和预测能力,成功预测了石蜡、聚乙烯蜡和白蜂蜡样品,但由于训练集样本量不足,导致没能准确预测地蜡测试集样品。用PMT分析证明以上模型没有出现过拟合现象,结果可信。同时本文还通过变量投影重要性分析得知C—H键对激光波长的反应最敏感,C—C键最不敏感;而造成4种蜡质不同的主要原因在于它们醚、酮类含氧物质的含量或形态的不同。28 Samples from white beeswax,polyethylene wax,ground wax and paraffin wax were analyzed by Raman spectroscopy,and the effects of 532 nm and 633 nm excitation light on Raman signals were investigated.PCA and PLS algorithms were used to build mathematical models,and the clustering,classification and prediction capabilities of the two models were compared.Finally,it was found that the Raman signals of different waxes under 532 nm excitation light were more different.PCA algorithm modeling was not effective in distinguishing the four waxes,while PLS-DA model had better clustering and prediction capabilities.It successfully predicted paraffin wax,polyethylene wax and white beeswax samples.However,due to insufficient training set samples,it failed to accurately predict the samples of the test set of paraffin wax.PMT analysis proved that the above models had no over fitting phenomenon,and the results were reliable.At the same time,it was found that the C—H bond was the most sensitive to the laser wavelength and the C—C bond was the least sensitive through the analysis of variable projection importance;The main reason for the difference of the four waxes was the difference in the content or morphology of ether and ketone oxygenates.

关 键 词：拉曼光谱技术 蜡质检测 主成分分析 偏最小二乘-判别分析 

分 类 号：O657.3[理学—分析化学]