Multicomponent quantitative analytical method and apparatus
First Claim
1. A multicomponent quantitative analytical method for use with an analytical instrument comprising the steps of:
- obtaining calibration values related to spectra for a select number of calibration samples containing predetermined concentrations of selected analytes such that information regarding spectra values proportional to the concentrations of the selected analytes is determined;
performing a transformation of the spectra calibration values using a transform to obtain orthogonal basis vectors;
performing a multivariate analysis to obtain a calibration value matrix relating known concentrations of analytes in the calibration sample to the transformed spectra calibration values;
obtaining values of an unknown spectrum for a sample containing unknown concentrations of analytes;
performing a transformation of the values of the unknown spectrum using said transform having the property of orthogonality;
determining the concentrations of the analytes in the sample using the transformed values of the unknown spectrum and the calibration value matrix; and
displaying or storing information of the concentrations of the analytes.
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Abstract
A multicomponent quantitative analytical method and apparatus wherein the method includes the steps of and the apparatus is capable of performing steps of obtaining a plurality of calibration spectra, transforming the calibration spectra using a transform with orthogonal basis vectors, obtaining a calibration matrix relating the transform spectra to concentrations of analytes in the calibration samples, obtaining a spectrum for an unknown sample, transforming the unknown sample spectrum, and relating the transformed unknown sample spectrum to the calibration matrix to thereby determine the concentration of analytes in the unknown sample.
102 Citations
11 Claims
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1. A multicomponent quantitative analytical method for use with an analytical instrument comprising the steps of:
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obtaining calibration values related to spectra for a select number of calibration samples containing predetermined concentrations of selected analytes such that information regarding spectra values proportional to the concentrations of the selected analytes is determined; performing a transformation of the spectra calibration values using a transform to obtain orthogonal basis vectors; performing a multivariate analysis to obtain a calibration value matrix relating known concentrations of analytes in the calibration sample to the transformed spectra calibration values; obtaining values of an unknown spectrum for a sample containing unknown concentrations of analytes; performing a transformation of the values of the unknown spectrum using said transform having the property of orthogonality; determining the concentrations of the analytes in the sample using the transformed values of the unknown spectrum and the calibration value matrix; and displaying or storing information of the concentrations of the analytes. - View Dependent Claims (2, 3, 4, 5, 6, 7)
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8. A multicomponent quantitative analytical apparatus comprising:
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a first means for obtaining calibration values related to spectra for a select number of calibration samples containing predetermined concentrations of selected analytes such that information regarding spectra values proportional to the concentrations of the selected analytes is determined and; for obtaining values of an unknown spectrum for a sample containing unknown concentrations of analytes; a second means receiving information signals from said first means, for transforming the calibration values using a transform to obtain orthogonal basis vectors and for performing a multivariate analysis to obtain a calibration value matrix relating known concentrations of analytes in the calibration sample to the transformed spectra calibration values and for performing a transformation of the values of the unknown spectrum using said transform having the property of orthogonality and for determining the concentrations of the analytes in the sample using the transformed values of the unknown spectrum and the calibration value matrix; and a third means for displaying or storing information of the concentrations of the analytes. - View Dependent Claims (9, 10, 11)
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Specification