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Proceedings Paper

Expert system for developing multivariate calibrations
Author(s): R. E. Aries; D. P. Lidiard; R. A. Spragg
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Paper Abstract

The introduction of multivariate methods such as PCR and PLS has considerably extended the scope of quantitative FT-IR analysis. However method development is now an area for specialists who can interpret the wealth of diagnostic information generated by current chemometric software packages. Inexperienced users are faced with so much information that they simply do not know where to start. We have developed a rule-based system that uses this information in an iterative procedure to develop calibrations automatically. The main task is to identify and eliminate outliers of various types, namely spectra, variables and property values. The system is capable of generating robust calibrations from data sets containing multiple errors, using either PCR or PLS.

Paper Details

Date Published: 31 January 1994
PDF: 2 pages
Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); doi: 10.1117/12.166599
Show Author Affiliations
R. E. Aries, Perkin-Elmer Ltd. (United Kingdom)
D. P. Lidiard, Perkin-Elmer Ltd. (United Kingdom)
R. A. Spragg, Perkin-Elmer Ltd. (United Kingdom)

Published in SPIE Proceedings Vol. 2089:
9th International Conference on Fourier Transform Spectroscopy
John E. Bertie; Hal Wieser, Editor(s)

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