, Volume 13, Issue 1, pp 32-41

Quantification of polydimethylsiloxane concentration in turbid samples using raman spectroscopy and the method of partial least squares

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Abstract

This paper presents a preliminary application of Raman spectroscopy in conjunction with the chemometric method of partial least squares to predict silicone concentrations in homogenous turbid samples. The chemometric technique is applied to Raman spectra to develop an empirical, linear model relating sample spectra to polydimethylsiloxane (silicone) concentration. This is done using a training set of samples having optical properties and known concentrations representative of those unknown samples to be predicted. Partial least squares, performed via cross-validation, was able to predict silicone concentrations in good agreement with true values. The detection limit obtained for this preliminary investigation is similar to that reported in the magnetic resonance spectroscopy literature. The data acquisition time for this Raman-based method is 200 s which compares favourably with the 17 h acquisition required for magnetic resonance spectroscopy to obtain a similar sensitivity. The combination of Raman spectroscopy and chemometrics shows promise as a tool for quantification of silicone concentrations from turbid samples.