Tummino Maria Laura, Chrimatopoulos Christoforos, Bertolla Maddalena, Tonetti Cinzia, Sakkas Vasilios
Institute of Intelligent Industrial Technologies and Systems for Advanced Manufacturing, National Research Council of Italy (CNR-STIIMA), Corso G. Pella 16, 13900 Biella, Italy.
Department of Chemistry, School of Sciences, University of Ioannina, 45110 Ioannina, Greece.
Polymers (Basel). 2023 Jul 26;15(15):3166. doi: 10.3390/polym15153166.
This study proposes a simple approach for the recognition of polyamide 6.9 samples differing in impurity amounts and viscosities (modulated during the synthesis), which are parameters plausibly variable in polymers' manufacturing processes. Infrared spectroscopy (ATR-FTIR) was combined with chemometrics, applying statistical methods to experimental data. Both non-supervised and supervised methods have been used (PCA and PLS-DA), and a predictive model that could assess the polyamide type of unknown samples was created. Chemometric tools led to a satisfying degree of discrimination among samples, and the predictive model resulted in a great classification of unknown samples with an accuracy of 88.89%. Traditional physical-chemical characterizations (such as thermal and mechanical tests) showed their limits in the univocal identification of sample types, and additionally, they resulted in time-consuming procedures and specimen destruction. The spectral modifications have been investigated to understand the main signals that are more likely to affect the discrimination process. The proposed hybrid methodology represents a potential support for quality control activities within the production sector, especially when the spectra of compounds with the same nominal composition show almost identical signals.
本研究提出了一种简单的方法,用于识别在杂质含量和粘度(合成过程中调节)方面存在差异的聚酰胺6.9样品,这些参数在聚合物制造过程中可能会发生变化。将红外光谱(衰减全反射傅里叶变换红外光谱法,ATR-FTIR)与化学计量学相结合,将统计方法应用于实验数据。同时使用了非监督和监督方法(主成分分析,PCA和偏最小二乘判别分析,PLS-DA),并创建了一个可以评估未知样品聚酰胺类型的预测模型。化学计量工具在样品之间实现了令人满意的区分度,预测模型对未知样品的分类效果很好,准确率达到88.89%。传统的物理化学表征方法(如热学和力学测试)在明确识别样品类型方面存在局限性,此外,这些方法耗时且会破坏样品。对光谱变化进行了研究,以了解更可能影响鉴别过程的主要信号。所提出的混合方法对生产部门的质量控制活动具有潜在的支持作用,特别是当具有相同标称组成的化合物光谱显示几乎相同的信号时。