A comparison of different Fourier transform procedures for analysis of diffraction data from noble gas fluids

TL;DR

This paper compares three Fourier transform methods for analyzing neutron and X-ray diffraction data from noble gas fluids, evaluating their accuracy and suitability for different data types.

Contribution

It provides a systematic comparison of Fourier transform procedures, including the Lorch and Soper-Barney modifications, for noble gas fluid diffraction data analysis.

Findings

Lorch modification's mathematical validity is critically analyzed

Different Fourier methods have varying reliability depending on data type

Recommendations are made for selecting appropriate Fourier methods for diffraction analysis

Abstract

A comparison is made between the three principal methods for analysis of neutron and X-ray diffraction data from noble gas fluids by direct Fourier transform. All three methods (standard Fourier transform, Lorch modification and Soper-Barney modification) are used to analyse four different sets of diffraction data from noble gas fluids. The results are compared to the findings of a full-scale real space structure determination, namely Empirical Potential Structure Refinement. Conclusions are drawn on the relative merits of the three Fourier transform methods, what information can be reliably obtained using each method, and which method is most suitable for analysis of different kinds of diffraction data. The mathematical validity of the Lorch method is critically analysed.