Assessing the relative information content of different types of diffraction measurements for liquids and glasses

Abstract

A simple numerical method is proposed whereby the relative information content of different total structure factors can be determined, whether obtained by neutron diffraction with isotopic substitution, X-ray diffraction with anomalous scattering or EXAFS. By taking into account the likely level of experimental errors it can then be decided which experiments provide the maximum information and which provide no additional information. The method is illustrated by creating different sets of data corresponding to a two component Lennard Jones liquid, and then determining the partial radial distribution functions from these sets of data.