Apparatus and methods for the analytical determination of sample component concentrations that account for experimental error

摘要

The present invention provides apparatus and methods for determining the concentration of sample components of a sample by an analytical technique that yields a spectrum that can be written as Y(&ohgr;)=P(. omega.)·C. The apparatus and methods of the invention account for experimental errors that give rise to distortions in the observed spectrum and that consequently result in inaccurate determinations of sample component concentrations. The invention accounts for such errors by modeling the total experimental error as the sum of one or more types of errors that can be written as &xgr;·K. The spectrum is then modeled as Y=P·C+&xgr;·K. Using the observed spectrum, known values for P, and a mathematical model for &xgr;, this equation can be solved for the best fit value of the sample component concentrations, C, and the magnitudes of the errors, K. The method can be used for any error that can be modeled in the foregoing manner, such as a shift in the spectrum. Particular types of shift include constant shift as well as linear shift across the entire spectrum. The apparatus and methods are advantageously used in absorbance spectroscopy and chromatography.