顶空—气相色谱质谱联用结合化学计量学鉴别原生和再生PET  

Identifications of Virgin and Recycled PET Using Headspace-Gas Chromatography-Mass Spectrometry Combined with Chemometrics

作　　者：华心雨 林勤保[1] 王奕 谢琰灵 HUA Xinyu;LIN Qingbao;WANG Yi;XIE Yanling(College of Packaging Engineering,Jinan University,Zhuhai 519000,China)

机构地区：[1]暨南大学包装工程学院,广东珠海519000

出　　处：《塑料工业》2025年第2期105-111,共7页China Plastics Industry

基　　金：国家重点研发计划项目(2022YFF0607202)。

摘　　要：本研究建立了顶空—气相色谱质谱联用(HS-GC-MS)结合化学计量学对原生和再生聚对苯二甲酸乙二醇酯(PET)的鉴别方法。对205种原生和再生PET中的挥发性化合物进行非靶向筛查,利用MSDIAL软件、NIST质谱库和保留指数识别出152个色谱峰特征并初步定性39种挥发性化合物,主要与塑料助剂、塑料等来源有关。采用多种化学计量学模型对原生和再生PET进行鉴别分析,基于正交偏最小二乘判别分析(OPLS-DA)模型和非参数检验可筛选出38种差异性标记物质,并基于全部特征峰、标记物质和初步定性物质建立了OPLS-DA模型、主成分分析(PCA)模型和线性判别分析(LDA)模型。OPLS-DA模型有着较好的鉴别效果,PCA模型的鉴别效果不理想,基于标记物质的LDA模型训练集和验证集的鉴别准确率分别达到97.6%和96.0%。In this study,a headspace-gas chromatography-mass spectrometry(HS-GC-MS)combined with chemometrics was established to identify virgin and recycled polyethylene glycol terephthalate(PET).A total of 205 volatile compounds in virgin and recycled PET were screened for non-targeted purposes.152 chromatographic peak characteristics were identified by MSDIAL software,NIST mass spectrometry library and retention index,and 39 volatile compounds were preliminarily characterized,mainly related to plastic additives,plastic and other sources.A variety of chemometric models were used to identify virgin and recycled PET,and 38 differential labeled substances were screened based on the orthogonal partial least squares discriminant analysis(OPLS-DA)model and nonparametric tests.The OPLS-DA model,principal component analysis(PCA)model and linear discriminant analysis(LDA)model were established based on all chromatographic peaks,markers and preliminary qualitative substances.The results show that the OPLS-DA model has a good discrimination effect,while the PCA model has an unsatisfactory discrimination effect,and the discrimination accuracy of the training set and validation set of the LDA model based on markers reach 97.6%and 96.0%,respectively.

关 键 词：顶空—气相色谱质谱联用 再生塑料 聚对苯二甲酸乙二醇酯 化学计量学 挥发性有机物 

分 类 号：TQ317.2[化学工程—高聚物工业]