化学计量学
质谱法
偏最小二乘回归
材料科学
主成分分析
气相色谱法
气相色谱-质谱法
环境科学
色谱法
工艺工程
制浆造纸工业
计算机科学
化学
人工智能
机器学习
工程类
作者
Tian-Ying Hao,Xiaowen Xu,Qin‐Bao Lin,Siliang Wu,Xuefeng Wu,Jia-Ling Hu,Hao Zhong,Ben Dong,Zhifeng Chen,Zhikang Ye,Zhiwei Wang
标识
DOI:10.1016/j.fpsl.2022.100978
摘要
Increasing interest has been given to the use of recycled poly(ethylene terephthalate) (PET) as food contact materials. However, the use of recycled PET without decontamination in food packages causes serious safety hazards for consumers, thus representing a major limit hurdling the recycling and reuse of PET in many countries. Herein, a feasible study was employed for the discrimination of 105 total types of virgin and recycled PET samples based on 267 semi-volatile organic compounds (SVOCs) tentatively identified by direct sample introduction/comprehensive two-dimensional gas chromatography and quadrupole time-of-flight mass spectrometry (DSI/GC×GC-Q-TOF-MS) coupled with various chemometrics. 100% prediction accuracy was accomplished using orthogonal partial least squares discrimination analysis (OPLS-DA), and principal component analysis (PCA) combined with nonparametric tests. Cross-discrimination based on misclassified samples with various chemometrics enabled identifying large sample sizes and improving prediction accuracy. The possible origins of the markers containing 46 substances could be food, medicine, cosmetics, pesticides, fuel, plastic and industrial sources, where most of them are highly toxic chemicals, indicative of the urgent requirement of employing closed-loop recycling and sorting of plastic wastes. More importantly, our strategy could also act as a basis for discriminating against other plastics, making it promising as a novel, efficient and versatile approach for sorting of plastic wastes. Finally, this report also demonstrates the combination of various chemometrics and chromatography tool is reliable and powerful to effectively address PET adulteration, thereby facilitating food contact uses of rPET bottles, which is also beneficial for the health and safety of consumers.
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