engleski

Intercomparison of estimating metal binding ligand parameters from simulated titration data using different fitting approaches

Simulated titration data with predetermined ligand concentrations (Lx) and metal-ligand stability constants (logKx) were used to evaluate the procedures regularly applied by the participants working in the field of metal-ligand binding characterization in aquatic environments. Data sets comprised noised and unnoised simulated titration curves for one to three ligands, different metal addition distributions, and emulate anodic stripping voltammetric or competing ligand exchange – adsorptive cathodic stripping voltammetric titrations. The later also included three multiple analytical window datasets. 23 distinct responses were received. Evaluation of results consisted of calculating the goodness-of-fit for each dataset, a relative error of parameters (Lx, logKx)rep compared to predetermined values. and relative error of the calculated free copper concentration for two presumed ambient total Cu levels in the presence of fitted ligand parameters. As a result of this intercomparison exercise we summarize general recommendations for a best practice to evaluate metal-ligand titrations. We further suggest that anybody working in this field of research should first verify their entire evaluation method using simulated data before applying it to data from real samples. The dataset used in this study is provided through the SCOR WG 139 webpage (http://neon.otago.ac.nz/research/scor/index.html).

metal-ligand binding parameters

ePoster: http://neon.otago.ac.nz/research/scor/index.html