Monitoring a Polyurethane Synthesis by Fiber-Coupled Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Multivariate Curve Resolution-Alternating Least Squares.

IF 2.2 3区化学 Q2 INSTRUMENTS & INSTRUMENTATION

Applied Spectroscopy Pub Date : 2026-06-19 DOI:10.1177/00037028261464644

Marina de Gea Neves, Miriam Unger, Heinz W Siesler

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引用次数: 0

Abstract

The step-growth polymerization of 1,4-butanediol with 4,4'-diphenylmethanediisocyanate (MDI) was monitored in situ by fiber-coupled attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy between 40 and 70 °C. In contrast to previous kinetic and two-dimensional correlation spectroscopy (2D-COS) studies of this system, the present work applies multivariate curve resolution alternating least squares (MCR-ALS) to temperature-dependent spectral data. The method enables decomposition of overlapping urethane-related bands and extraction of concentration profiles for chemically and physically distinct species, including dissolved and precipitated polymer phases. The MCR-ALS results are consistent with previously reported kinetic trends while providing additional quantitative insight into transient species and phase evolution. These findings demonstrate the added value of multivariate analysis for the concise interpretation of complex polymerization processes.

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用光纤耦合衰减全反射傅立叶变换红外光谱和多元曲线分辨率-交替最小二乘法监测聚氨酯合成。

利用光纤耦合衰减全反射傅里叶变换红外光谱（ATR - ir）原位监测了1,4-丁二醇与4,4'-二苯基甲烷二异氰酸酯（MDI）在40 ~ 70 °C间的阶梯生长聚合过程。与之前对该体系的动力学和二维相关光谱（2D-COS）研究相反，本研究将多变量曲线分辨率交替最小二乘（MCR-ALS）应用于温度相关光谱数据。该方法能够分解重叠的聚氨酯相关带，并提取化学和物理上不同物种的浓度分布，包括溶解和沉淀的聚合物相。MCR-ALS结果与先前报道的动力学趋势一致，同时为瞬态物种和相演化提供了额外的定量见解。这些发现证明了多元分析对复杂聚合过程简明解释的附加价值。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Applied Spectroscopy 工程技术-光谱学

CiteScore

6.60

自引率

5.70%

发文量

139

审稿时长

3.5 months

期刊介绍： Applied Spectroscopy is one of the world''s leading spectroscopy journals, publishing high-quality peer-reviewed articles, both fundamental and applied, covering all aspects of spectroscopy. Established in 1951, the journal is owned by the Society for Applied Spectroscopy and is published monthly. The journal is dedicated to fulfilling the mission of the Society to “…advance and disseminate knowledge and information concerning the art and science of spectroscopy and other allied sciences.”