Insights into information contained in multiplicative scatter correction parameters and the potential for estimating particle size from these parameters

Yi Chieh Chen, Suresh N. Thennadil

Research output: Contribution to journalArticleResearchpeer-review

Abstract

This paper investigates the nature of information contained in scatter correction parameters. The study had two objectives. The first objective was to examine the nature and extent of information contained in scatter correction parameters. The second objective is to examine whether this information can be effectively extracted by proposing a method to obtain particularly the mean particle diameter from the scatter correction parameters. By using a combination of experimental data and simulated data generated using fundamental light propagation theory, a deeper and more fundamental insight of what information is removed by the multiplicative scatter correction (MSC) method is obtained. It was found that the MSC parameters are strongly influenced not only by particle size but also by particle concentration as well as refractive index of the medium. The possibility of extracting particle size information in addition to particle concentration was considered by proposing a two-step method which was tested using a 2-component and 4-component data set. This method can in principle, be used in conjunction with any scatter correction technique provided that the scatter correction parameters exhibit a systematic dependence with respect to particle size and concentration. It was found that the approach which uses the MSC parameters gave a better estimate of the particle diameter compared to using partial least squares (PLS) regression for the 2-component data. For the 4 component data it was found that PLS regression gave better results but further examination indicated this was due to chance correlations of the particle diameter with the two of the absorbing species in the mixture.

Original languageEnglish
Pages (from-to)37-46
Number of pages10
JournalAnalytica Chimica Acta
Volume746
DOIs
Publication statusPublished - 9 Oct 2012
Externally publishedYes

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Particle Size
Particle size
particle size
Least-Squares Analysis
Light propagation
Refractometry
Refractive index
Light
parameter
refractive index
particle
method

Cite this

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title = "Insights into information contained in multiplicative scatter correction parameters and the potential for estimating particle size from these parameters",
abstract = "This paper investigates the nature of information contained in scatter correction parameters. The study had two objectives. The first objective was to examine the nature and extent of information contained in scatter correction parameters. The second objective is to examine whether this information can be effectively extracted by proposing a method to obtain particularly the mean particle diameter from the scatter correction parameters. By using a combination of experimental data and simulated data generated using fundamental light propagation theory, a deeper and more fundamental insight of what information is removed by the multiplicative scatter correction (MSC) method is obtained. It was found that the MSC parameters are strongly influenced not only by particle size but also by particle concentration as well as refractive index of the medium. The possibility of extracting particle size information in addition to particle concentration was considered by proposing a two-step method which was tested using a 2-component and 4-component data set. This method can in principle, be used in conjunction with any scatter correction technique provided that the scatter correction parameters exhibit a systematic dependence with respect to particle size and concentration. It was found that the approach which uses the MSC parameters gave a better estimate of the particle diameter compared to using partial least squares (PLS) regression for the 2-component data. For the 4 component data it was found that PLS regression gave better results but further examination indicated this was due to chance correlations of the particle diameter with the two of the absorbing species in the mixture.",
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Insights into information contained in multiplicative scatter correction parameters and the potential for estimating particle size from these parameters. / Chen, Yi Chieh; Thennadil, Suresh N.

In: Analytica Chimica Acta, Vol. 746, 09.10.2012, p. 37-46.

Research output: Contribution to journalArticleResearchpeer-review

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