TY  - JOUR
A1  - Habermehl, Stefan
A1  - Schlesinger, Carina
A1  - Prill, Dragica
T1  - Comparison and evaluation of pair distribution functions, using a similarity measure based on cross-correlation functions
T2  - Journal of applied crystallography
N2  - 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: the similarity measure based on cross-correlation functions. In this paper, the power of this application of the similarity measure to the analysis of PDFs is highlighted. The similarity measure is compared with the classical Rwp values as representative of the comparison based on pointwise differences as well as with the Pearson product-moment correlation coefficient, using polymorph IV of barbituric acid as an example.
KW  - pair distribution functions
KW  - similarity measures
KW  - total scattering techniques
KW  - cross-correlation functions
KW  - R values
Y1  - 2021
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/61837
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-618376
SN  - 1600-5767
VL  - 54
SP  - 612
EP  - 623
PB  - Wiley-Blackwell
CY  - Oxford
ER  -