Uncertainty in calculated values of uncomplexed metal ion concentration

Combined ion selective electrode and fluorescence quenching detection for copper-dissolved organic matter titrations

“…Inorganic copper complexation complicates metal-DOM binding calculations at high pH. Calculating Mbnd from ISE data alone requires an estimate of [MI], and significant errors may occur in calculating inorganic speciation (5,20,21).…”

Propagation of Uncertainty in Aqueous Equilibrium Calculations: Non-Gaussian Output Distributions

“…Under these conditions, the uncertainty in calculated concentrations can be predicted directly from the uncertainties in the inputs and the partial derivatives of the relevant equation(s), and the predicted concentrations will have a Gaussian uncertainty distribution. 19,20 (A more complete discussion of the necessary conditions can be found in standard texts, e.g., ref 21). Several authors have used Monte Carlo methods to calculate standard deviations of output concentrations for Al speciation in natural waters, [22][23][24] metal complexation, 25 pH in natural waters, 26 and carbonate equilibria.…”

“…Derivative methods of predicting uncertainty typically assume that the input constraints have a Gaussian distribution of uncertainty, that these uncertainties are mutually independent, and that the constraint/concentration relationships are nearly linear. Under these conditions, the uncertainty in calculated concentrations can be predicted directly from the uncertainties in the inputs and the partial derivatives of the relevant equation(s), and the predicted concentrations will have a Gaussian uncertainty distribution. , (A more complete discussion of the necessary conditions can be found in standard texts, e.g., ref ). Several authors have used Monte Carlo methods to calculate standard deviations of output concentrations for Al speciation in natural waters, − metal complexation, pH in natural waters, and carbonate equilibria …”