Approximated Uncertainty Propagation of Correlated Independent Variables Using the Ordinary Least Squares Estimator

• Published in: Molecules (Basel, Switzerland) Vol. 29; no. 6; p. 1248
• Main Authors: Lim, Jeong Sik, Kim, Yong Doo, Woo, Jin-Chun
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 11-03-2024; MDPI
• Subjects: Calibration; correlated independent variables; Independent variables; Monte Carlo simulation; ordinary least squares; Polynomials; Propagation; Regression analysis; Software; uncertainty evaluation; Germany; uncertainty evaluation; ordinary least squares; calibration; Monte Carlo simulation; correlated independent variables
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules29061248

For chemical measurements, calibration is typically conducted by regression analysis. In many cases, generalized approaches are required to account for a complex-structured variance-covariance matrix of (in)dependent variables. However, in the particular case of highly correlated independent variables, the ordinary least squares (OLS) method can play a rational role with an approximated propagation of uncertainties of the correlated independent variables into that of a calibrated value for a particular case in which standard deviation of fit residuals are close to the uncertainties along the ordinate of calibration data. This proposed method aids in bypassing an iterative solver for the minimization of the implicit form of the squared residuals. This further allows us to derive the explicit expression of budgeted uncertainties corresponding to a regression uncertainty, the measurement uncertainty of the calibration target, and correlated independent variables. Explicit analytical expressions for the calibrated value and associated uncertainties are given for straight-line and second-order polynomial fit models for the highly correlated independent variables.