Expert system for developing multivariate calibrations

R. E. Aries; D. P. Lidiard; R. A. Spragg

doi:10.1117/12.166599

31 January 1994 Expert system for developing multivariate calibrations

R. E. Aries, D. P. Lidiard, R. A. Spragg

Proceedings Volume 2089, 9th International Conference on Fourier Transform Spectroscopy; (1994) https://doi.org/10.1117/12.166599
Event: Fourier Transform Spectroscopy: Ninth International Conference, 1993, Calgary, Canada

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.

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R. E. Aries, D. P. Lidiard, and R. A. Spragg "Expert system for developing multivariate calibrations", Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); https://doi.org/10.1117/12.166599

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