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Comparison of different variable selection methods conducted on NIR transmission measurements on intact tablets

Abrahamsson, Christoffer LU ; Johansson, J; Sparen, A and Lindgren, F (2003) In Chemometrics and Intelligent Laboratory Systems 69(1-2). p.3-12
Abstract
Near infrared (NIR) transmission spectroscopy is a promising method for fast quantitative measurements on pharmaceutical tablets, but there are still some problems to overcome in order to incorporate the technique as a control tool in tablet production. The main problem is the limited precision for multivariate calibrations based on NIR transmission data. The precision is affected by several factors, where one of the most important is which variable to include in the multivariate calibration model. In this work, four different methods for variable selection in partial least square (PLS) regression were studied and compared to a calibration made with manually selected wavelengths. The methods used were genetic algorithm (GA), iterative PLS... (More)
Near infrared (NIR) transmission spectroscopy is a promising method for fast quantitative measurements on pharmaceutical tablets, but there are still some problems to overcome in order to incorporate the technique as a control tool in tablet production. The main problem is the limited precision for multivariate calibrations based on NIR transmission data. The precision is affected by several factors, where one of the most important is which variable to include in the multivariate calibration model. In this work, four different methods for variable selection in partial least square (PLS) regression were studied and compared to a calibration made with manually selected wavelengths. The methods used were genetic algorithm (GA), iterative PLS (IPLS), uninformative variable elimination by PLS (UVE-PLS) and interactive variable selection for PLS (IVS-PLS). All methods improved the predictive abilities of the model compared to the model where the wavelengths were selected manually. For the data set used in this work, IVS-PLS and GA achieved the best results with improvements in prediction error by 20%, but further measurements and investigations have to be made before any general conclusion can be drawn. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
intact tablets, pharmaceuticals, precision, near-infrared spectroscopy, transmission, variable selection
in
Chemometrics and Intelligent Laboratory Systems
volume
69
issue
1-2
pages
3 - 12
publisher
Elsevier
external identifiers
  • wos:000186533000001
  • scopus:0142184413
ISSN
0169-7439
DOI
language
English
LU publication?
yes
id
969fa385-820d-4d3c-8877-1f5fa25cf4d4 (old id 295451)
date added to LUP
2007-08-21 11:01:57
date last changed
2018-05-29 10:09:56
@article{969fa385-820d-4d3c-8877-1f5fa25cf4d4,
  abstract     = {Near infrared (NIR) transmission spectroscopy is a promising method for fast quantitative measurements on pharmaceutical tablets, but there are still some problems to overcome in order to incorporate the technique as a control tool in tablet production. The main problem is the limited precision for multivariate calibrations based on NIR transmission data. The precision is affected by several factors, where one of the most important is which variable to include in the multivariate calibration model. In this work, four different methods for variable selection in partial least square (PLS) regression were studied and compared to a calibration made with manually selected wavelengths. The methods used were genetic algorithm (GA), iterative PLS (IPLS), uninformative variable elimination by PLS (UVE-PLS) and interactive variable selection for PLS (IVS-PLS). All methods improved the predictive abilities of the model compared to the model where the wavelengths were selected manually. For the data set used in this work, IVS-PLS and GA achieved the best results with improvements in prediction error by 20%, but further measurements and investigations have to be made before any general conclusion can be drawn.},
  author       = {Abrahamsson, Christoffer and Johansson, J and Sparen, A and Lindgren, F},
  issn         = {0169-7439},
  keyword      = {intact tablets,pharmaceuticals,precision,near-infrared spectroscopy,transmission,variable selection},
  language     = {eng},
  number       = {1-2},
  pages        = {3--12},
  publisher    = {Elsevier},
  series       = {Chemometrics and Intelligent Laboratory Systems},
  title        = {Comparison of different variable selection methods conducted on NIR transmission measurements on intact tablets},
  url          = {http://dx.doi.org/},
  volume       = {69},
  year         = {2003},
}