Using Chemometrics and Raman Spectra for Quantitative Predictions of Physical and Chemical Properties of Polymers

Concentration profiles of the different constituants.

Inspection of the data set indicates that the two monomers have different conversion rates. Indeed, the intensity ratio of the bands at 1612cm-1 and 1632 cm-1 attributed to VC2 and ACM respectively is not constant. This important information is then validated by the concentrations profiles derived from the univariate and multivariate analyses.

Multivariate or Chemometrics techniques are normally applied to spectra of solutions, or mixtures of materials, in an effort to develop methods to “predict” concentrations of the various chemical species. In fact, the same mathematical techniques can be applied to elucidate physical properties as well. Actually, these two applications of Chemometrics are useful in the polymer field.

Indeed, as far as polymeric fibres are concerned, slight modifications of Raman features are directly related to differences in the molecular orientation and the degree of crystallinity of the fibres. To utilize these subtle spectral changes and correlate them with physical properties of the polymer, one is obliged to use Chemometrics on the Raman spectra.

The resulting synergism between Raman spectroscopy and Chemometrics will provide a powerful tool for monitoring and control of manufacturing of polymeric materials.

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