Patent ID: 6223133
Filing Date: 2001-04-24
Classification: G01N

Abstract:
A method for optimizing the calibration of a multivariate model predicting chemical or physical properties of a sample based on multivariate analytical measurements of the sample, comprising:a) obtaining multivariate analytical and property/composition data for a set of samples for calibrating and validation of said multivariate model;b) dividing said multivariate analytical data or the data obtained by applying a mathematical function to said multivariate analytical data into initial calibration and validation subsets;c) calculating a model with said calibration subset;d) calculating a standard error of calibration, a standard error of validation, and a validation bias with said model;e) determining whether samples in the validation set are outliers relative to the calibration set;f) calculating a fitness function from said standard error of calibration, said standard error of validation, said validation bias, and the number of outliers; andg) interchanging the samples between said calibration and said validation subsets so as to identify a calibration and a validation subset that minimize said fitness function; andh) calibrating an optimized multivariate model using the calibration subset identified in step g).