Intercomparison of estimating metal binding ligand parameters from simulated titration data using different fitting approaches (CROSBI ID 619611)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Pižeta, Ivanka ; Sander, Sylvia G.
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
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Podaci o prilogu
158-158.
2014.
objavljeno
Podaci o matičnoj publikaciji
17th Ocean Sciences Meeting
Itsweire, Eric
Honolulu (HI): American Geophysical Union (AGU)
Podaci o skupu
17th Ocean Science Meeting
poster
23.02.2014-28.02.2014
Honolulu (HI), Sjedinjene Američke Države