Monitoring a Polyurethane Synthesis by Fiber-Coupled Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Multivariate Curve Resolution-Alternating Least Squares
- 1Department of Physical Chemistry, University of Duisburg-Essen, D-45117 Essen, Germany
- 2Photothermal Spectroscopy Corporation GmbH, D-45465 Mülheim/Ruhr, Germany
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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BibTeX
@article{neves2026monitoring,
title = {{Monitoring a Polyurethane Synthesis by Fiber-Coupled Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Multivariate Curve Resolution-Alternating Least Squares}},
author = {Marina de Gea Neves and Miriam Unger and Heinz W. Siesler},
journal = {Applied Spectroscopy},
year = {2026},
month = jun,
doi = {10.1177/00037028261464644},
url = {https://doi.org/10.1177/00037028261464644},
note = {CC BY-NC 4.0},
}
RIS
TY - JOUR
TI - Monitoring a Polyurethane Synthesis by Fiber-Coupled Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Multivariate Curve Resolution-Alternating Least Squares
AU - Marina de Gea Neves
AU - Miriam Unger
AU - Heinz W. Siesler
PY - 2026
DA - 2026/06/19
JO - Applied Spectroscopy
DO - 10.1177/00037028261464644
UR - https://doi.org/10.1177/00037028261464644
AB - 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.
SN - 0003-7028
SN - 1943-3530
ER -