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NIR spectroscopy on moving solids using a scanning grating spectrometer - impact on multivariate process analysis

Andersson, M; Svensson, O; Folestad, S; Josefson, M and Wahlund, Karl-Gustav LU (2005) In Chemometrics and Intelligent Laboratory Systems 75(1). p.1-11
Abstract
The effect of sample movement on spectral response during fiber probe diffuse reflectance near-infrared spectrometry (NIR) sampling was characterized. This is of central importance in Process Analytical Chemistry (PAC) and Process Analytical Technology (PAT). The incitement to this study was the observation of spectral artifacts during measurements of powder samples in process streams when using a mechanically scanning spectrometer. Artifacts appeared as momentary changes in the spectral response during acquisition of a scan. These transitions emanate from continuous replacement of the sample subfraction seen by the probe and are typical for turbid media where sample properties may vary locally with respect to scattering and/or absorption.... (More)
The effect of sample movement on spectral response during fiber probe diffuse reflectance near-infrared spectrometry (NIR) sampling was characterized. This is of central importance in Process Analytical Chemistry (PAC) and Process Analytical Technology (PAT). The incitement to this study was the observation of spectral artifacts during measurements of powder samples in process streams when using a mechanically scanning spectrometer. Artifacts appeared as momentary changes in the spectral response during acquisition of a scan. These transitions emanate from continuous replacement of the sample subfraction seen by the probe and are typical for turbid media where sample properties may vary locally with respect to scattering and/or absorption. The impact on qualitative and quantitative analysis using chemometric methods such as principal component analysis (PCA) and partial least squares (PLS) regression was evaluated through experimental and theoretical simulations. It was generally found that spectra with the smallest residuals after projection onto the models came from non-moving samples or samples moving only slowly. It is shown that the magnitude of the spectral residuals is directly connected to the effective sample size, which relates both to sample speed as well as to the sample area presented to the probe. Implications for in-line/on-line process analysis of solids are discussed. (C) 2004 Elsevier B.V. All rights reserved. (Less)
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organization
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type
Contribution to journal
publication status
published
subject
in
Chemometrics and Intelligent Laboratory Systems
volume
75
issue
1
pages
1 - 11
publisher
Elsevier
external identifiers
  • wos:000226391200001
  • scopus:11044232183
ISSN
0169-7439
DOI
10.1016/j.chemolab.2003.10.007
language
English
LU publication?
yes
id
500ce3a9-adf6-44db-ac9a-14ef5ba542c3 (old id 152673)
date added to LUP
2007-06-26 11:50:38
date last changed
2017-10-08 04:15:24
@article{500ce3a9-adf6-44db-ac9a-14ef5ba542c3,
  abstract     = {The effect of sample movement on spectral response during fiber probe diffuse reflectance near-infrared spectrometry (NIR) sampling was characterized. This is of central importance in Process Analytical Chemistry (PAC) and Process Analytical Technology (PAT). The incitement to this study was the observation of spectral artifacts during measurements of powder samples in process streams when using a mechanically scanning spectrometer. Artifacts appeared as momentary changes in the spectral response during acquisition of a scan. These transitions emanate from continuous replacement of the sample subfraction seen by the probe and are typical for turbid media where sample properties may vary locally with respect to scattering and/or absorption. The impact on qualitative and quantitative analysis using chemometric methods such as principal component analysis (PCA) and partial least squares (PLS) regression was evaluated through experimental and theoretical simulations. It was generally found that spectra with the smallest residuals after projection onto the models came from non-moving samples or samples moving only slowly. It is shown that the magnitude of the spectral residuals is directly connected to the effective sample size, which relates both to sample speed as well as to the sample area presented to the probe. Implications for in-line/on-line process analysis of solids are discussed. (C) 2004 Elsevier B.V. All rights reserved.},
  author       = {Andersson, M and Svensson, O and Folestad, S and Josefson, M and Wahlund, Karl-Gustav},
  issn         = {0169-7439},
  language     = {eng},
  number       = {1},
  pages        = {1--11},
  publisher    = {Elsevier},
  series       = {Chemometrics and Intelligent Laboratory Systems},
  title        = {NIR spectroscopy on moving solids using a scanning grating spectrometer - impact on multivariate process analysis},
  url          = {http://dx.doi.org/10.1016/j.chemolab.2003.10.007},
  volume       = {75},
  year         = {2005},
}