Propagation of uncertainty in experiment: structures of Ni (II) coordination complexes.

ABSTRACT: Accurate experimental XAFS (X-ray absorption fine-structure) data including uncertainties are required during analysis for valid comparison of results and conclusions of hypothesis testing on structural determinations. Here an approach is developed to investigate data without standard interpolation of experimental data and with minimal loss of information content in the raw data. Nickel coordination complexes bis(i-n-propylsalicylaldiminato)nickel(II) (i-pr) and bis(N-n-propylsalicylaldiminato)nickel(II) (n-pr) are investigated. The additional physical insight afforded by the correct propagation of experimental uncertainty is used to determine newly refined structures for the innermost co-ordination shell. Two sets of data are investigated for each complex; one optimized for high point acc

SUBMITTER: Schalken MJ 

PROVIDER: S-EPMC6038609 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature