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Development of calibration models for quality control in the production of ethylene/propylene copolymers by FTIR spectroscopy, multivariate statistical tools, and artificial neural networks
Author(s) -
Marengo Emilio,
Longo Valentina,
Robotti Elisa,
Bobba Marco,
Gosetti Fabio,
Zerbinati Orfeo,
Di Martino Silvana
Publication year - 2008
Publication title -
journal of applied polymer science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.575
H-Index - 166
eISSN - 1097-4628
pISSN - 0021-8995
DOI - 10.1002/app.28487
Subject(s) - partial least squares regression , calibration , chemometrics , fourier transform infrared spectroscopy , principal component analysis , principal component regression , artificial neural network , multivariate statistics , biological system , copolymer , materials science , test set , mathematics , computer science , statistics , artificial intelligence , machine learning , engineering , chemical engineering , composite material , biology , polymer
Abstract Principal component regression (PCR), partial least squares (PLS), StepWise ordinary least squares regression (OLS), and back‐propagation artificial neural network (BP‐ANN) are applied here for the determination of the propylene concentration of a set of 83 production samples of ethylene–propylene copolymers from their infrared spectra. The set of available samples was split into (a) a training set, for models calculation; (b) a test set, for selecting the correct number of latent variables in PCR and PLS and the end point of the training phase of BP‐ANN; (c) a production set, for evaluating the predictive ability of the models. The predictive ability of the models is thus evaluated by genuine predictions. The model obtained by StepWise OLS turned out to be the best one, both in fitting and prediction. The study of the breakdown number of samples to be included in the training set showed that at least 52 experiments are necessary to build a reliable and predictive calibration model. It can be concluded that FTIR spectroscopy and OLS can be properly employed for monitoring the synthesis or the final product of ethylene–propylene copolymers, by predicting the concentration of propylene directly along the process line. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008