利用红外光谱和化学计量学确定商用瓶中回收 PET 的定量

Analytica Pub Date : 2024-05-08 DOI:10.3390/analytica5020014
Alessandro Zappi, A. Biancolillo, Nicholas Kassouf, Valentina Marassi, Pietro Morozzi, L. Tositti, Dora Melucci
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引用次数: 0

摘要

本文介绍了一种用于定量检测商用瓶中回收聚对苯二甲酸乙二酯(r-PET)含量的新方法。从市场上购买了 58 个瓶子样品,这些样品来自多个品牌和生产商,含有不同比例的 r-PET。采用两种光谱方法对样品进行了分析:近红外(NIR)光谱和中红外(MIR)区域的衰减全反射(ATR)光谱。分析前未进行化学预处理。光谱分析采用偏最小二乘法(PLS)回归,并计算了近红外和中红外数据的两个模型。然后,应用多区块回归将两个数据集连接起来。所有模型都通过交叉验证以及排除每次一个样本的重复光谱并将其投影到模型上的方法进行了验证。结果表明了这种方法的潜力,特别是考虑到商业样品在添加剂、形状或瓶子厚度方面的可变性:对于接近模型中心点的样品(即从 10%到 50%的 r-PET),多块法的预测值很少偏离 ±10% 的预期值。只有在 r-PET 为 0% 的样品中,模型的预测能力较差。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantification of Recycled PET in Commercial Bottles by IR Spectroscopy and Chemometrics
A novel approach for the quantification of recycled polyethylene terephthalate (r-PET) in commercial bottles is presented. Fifty-eight bottle samples from several brands and producers containing different percentages of r-PET were purchased from the market. Samples were analyzed by two spectroscopic methods: near-infrared (NIR) spectroscopy and attenuated total reflection (ATR) spectroscopy in the mid-infrared (MIR) region. No chemical pre-treatment was applied before analyses. The spectra were analyzed by partial-least squares (PLS) regression, and two models for NIR and MIR data were computed. Then, a multi-block regression was applied to join the two datasets. All models were validated by cross-validation and by excluding and projecting onto the model the replicated spectra of one sample at a time. Results demonstrated the potential of this approach, especially considering the variability of commercial samples in terms of additives, shape, or thickness of the bottles: for samples close to the centroids of the models (i.e., from 10 to 50% r-PET), the predictions of multi-block method seldom departed from the expected values of ±10%. Only for samples with 0% declared r-PET, the models showed poor prediction abilities.
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