Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions.

ABSTRACT: An approach for the comparison of pair distribution functions (PDFs) has been developed using a similarity measure based on cross-correlation functions. The PDF is very sensitive to changes in the local structure, i.e. small deviations in the structure can cause large signal shifts and significant discrepancies between the PDFs. Therefore, a comparison based on pointwise differences (e.g. R values and difference curves) may lead to the assumption that the investigated PDFs as well as the corresponding structural models are not in agreement at all, whereas a careful visual inspection of the investigated structural models and corresponding PDFs may reveal a relatively good match. To quantify the agreement of different PDFs for those cases an alternative approach is introduced:

SUBMITTER: Habermehl S 

PROVIDER: S-EPMC8056768 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature