Patent ID: 6549861
Filing Date: 2003-04-15
Classification: G01J

Abstract:
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.