Chemometric resolution of ATR-IRspectra data for polycondensation reaction of bis(hydroxyethylterephthalate) with a combination of self-modeling curve resolution (SMCR) and local rank analysis

Abstract

Self-modeling curve resolution (SMCR) methods, simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) and alternating least squares (ALS) were used to calculate pure concentration profiles and pure spectra for the two-way spectral data collected during the on-line polycondensation reaction of bis(hydroxyethylterephthalate) with an ATR-FT-IR spectrometer. In order to improve the resolution results, SIMPLISMA was combined with local rank analysis method, fixed size moving window evolving factor analysis (FSMWEFA) to search for selective regions of various components and then look for the purest wavenumber variables in the selective regions. Such combination allows more accurate determination of the number of chemical components in the reaction system and the calculations of more accurate concentration profiles and spectra.