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首页> 外文期刊>Journal of Applied Polymer Science >Prediction of mechanical properties of poly(ethylene terephthalate) using infrared spectroscopy and multivariate calibration
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Prediction of mechanical properties of poly(ethylene terephthalate) using infrared spectroscopy and multivariate calibration

机译：红外光谱和多元校正预测聚对苯二甲酸乙二醇酯的机械性能

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摘要

This work describes a method to determine mechanical properties (tensile strength at break and tensile modulus) of poly(ethylene terephthalate) using median infrared spectroscopy and multivariate calibration. Infrared spectroscopy is very promising for polymer process control and final product analysis because it is rapid and nondestructive. The spectra of the films were obtained using two techniques: attenuated total reflection and direct transmission. The spectra were subjected to various preprocessing procedures, such as smoothing and derivative using the algorithm Savitzy-Golay, standard normal variate, multiplicative scatter correction and, as well, combinations of some of these preprocessing techniques. The predictive ability of the regression models were evaluated using an external validation set. The regression techniques used, partial least square and multiple linear regression, showed, in general, comparable results with root mean square error of prediction similar to the repeatability of the conventional method used to determine these mechanical properties (1.3 kgf/mm~2 for tensile strength at break and 29.6 kgf/mm~2 for tensile modulus).
机译：这项工作描述了一种使用中值红外光谱法和多元校准方法测定聚对苯二甲酸乙二醇酯的机械性能（断裂抗张强度和拉伸模量）的方法。红外光谱法对聚合物的过程控制和最终产品的分析非常有前景，因为它是快速且无损的。使用两种技术获得薄膜的光谱：衰减全反射和直接透射。对光谱进行了各种预处理程序，例如使用Savitzy-Golay算法进行平滑和微分，标准正态变量，乘法散射校正以及其中一些预处理技术的组合。使用外部验证集评估了回归模型的预测能力。所使用的回归技术（偏最小二乘和多元线性回归）通常显示出可比的结果，其均方根预测误差与用于确定这些机械性能的常规方法的可重复性相似（拉伸强度为1.3 kgf / mm〜2断裂强度和拉伸模量为29.6 kgf / mm〜2）。

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