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New Raman Spectrometer Using a Digital Micromirror Device and a Photomultiplier Tube Detector for Rapid On-Line Industrial Analysis. Part II: Choice of Analytical Methods

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Abstract:

In this paper, the performances of four improved analytical methods (backward stepwise selection of peak intensities, sum of characteristic peaks of a component, moving window partial least squares, and genetic algorithms) using wavelength selection for the analysis of xylene mixtures by Raman spectroscopy are tested for further use on the new "digital micromirror device associated with a photomultiplier tube" Raman spectrometer. It is shown that the errors of prediction using only a few selected points (from 4 to 49 depending on the method) are almost the same as when using the whole spectral range (1050 points). Compared to the last two methods, the "backward stepwise selection of peak intensities" and "sum of characteristic peaks of a component" methods are robust under industrial conditions and appear to be well suited for chemical quantitative analysis with the new Raman spectrometer, which allows the measurements of the total intensity to be made simultaneously for a number of pre-selected frequencies. Results show that the errors of prediction can be near to or even lower than 2%.

Keywords: GENETIC ALGORITHMS; PARTIAL LEAST SQUARES; PLS; QUANTITATIVE ANALYSIS; RAMAN SPECTROSCOPY; VARIABLE SELECTION; WAVELENGTH SELECTION; XYLENE MIXTURES

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/000370208783759713

Affiliations: 1: Laboratoire Structure, Propriétés et Modélisation des Solides-UMR 8580 CNRS, Ecole Centrale Paris, Grande voie des Vignes, 92295 Châtenay-Malabry Cedex, France 2: University of Natural Sciences, 227 Nguyen Van Cu, District 5, HoChiMinh city, Vietnam

Publication date: March 1, 2008

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