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Automated system and method for spectroscopic analysis

  • US 6,549,861 B1
  • Filed: 08/10/2000
  • Issued: 04/15/2003
  • Est. Priority Date: 08/10/2000
  • Status: Expired due to Term
First Claim
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1. An automated method for modeling spectral data, the spectral data generated by one of diffuse reflectance, clear transmission, or diffuse transmission, comprising the steps ofaccessing a set of spectral data, the set of spectral data including, corresponding spectral data for each of a plurality of samples, the spectral data for each of the plurality of samples having associated therewith at least one constituent value, the at least one constituent value being a reference value for a target substance in the sample which is measured by a independent measurement technique;

  • dividing the set of spectral data, with its associated constituent values, into a calibration sub-set and a validation sub-set;

    applying a plurality of data transforms to the calibration subset and the validation subset to generate, for each sample, a set of transformed and untransformed calibration data;

    applying one or more of a partial least squares, a principal component regression, a neural net, or a multiple linear regression analysis on the transformed and untransformed calibration data sub-sets to obtain corresponding modeling equations for predicting the amount of the target substance in a sample;

    identifying a best modeling equation as a function of the correlation between the spectral data in the validation sub-set and the corresponding constituent values in the validation sub-set.

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