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Issue 1, 2014
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Quantification of pharmaceuticals via transmission Raman spectroscopy: data sub-selection

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Abstract

We report the first systematic characterisation of data sub-selection with multivariate analysis to be applied to either TRS or the low-wavenumber Raman region. A model pharmaceutical formulation comprising two polymorphs mixed in the range of 1–99% is investigated. For data sub-selection, sparse partial least squares is for the first time applied to TRS data and compared with principal component analysis. It is found that low-wavenumber data (50–340 cm−1) are demonstrably superior for quantitative modelling than data in the more conventional mid-wavenumber range (340–2000 cm−1). Our results point the way to enhanced quantitative analytical capabilities for TRS, with potential application areas including pharmaceuticals, security and process-analytical technology, by combining data sub-selection with low-wavenumber-capable optics.

Graphical abstract: Quantification of pharmaceuticals via transmission Raman spectroscopy: data sub-selection

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Supplementary files

Article information


Submitted
05 Jul 2013
Accepted
25 Oct 2013
First published
25 Oct 2013

Analyst, 2014,139, 74-78
Article type
Paper

Quantification of pharmaceuticals via transmission Raman spectroscopy: data sub-selection

J. C. Burley, A. Aina, P. Matousek and C. Brignell, Analyst, 2014, 139, 74
DOI: 10.1039/C3AN01293J

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