xrayutilities: A versatile tool for reciprocal space conversion of scattering data recorded with linear and area detectors

TL;DR

This paper introduces a versatile, open-source software tool that accurately converts scattering data from various detector geometries into reciprocal space, accommodating complex goniometer setups and large detectors without approximations.

Contribution

The authors present general algorithms for reciprocal space conversion applicable to any goniometer configuration, implemented in an open-source package, improving accuracy over existing methods.

Findings

Algorithms work for large detectors at small sample-detector distances.

The software accounts for misalignments and complex geometries.

Open-source implementation facilitates widespread use.

Abstract

We present general algorithms to convert scattering data of linear and area detectors recorded in various scattering geometries to reciprocal space coordinates. The presented algorithms work for any goniometer configuration including popular four-circle, six-circle and kappa goniometers. We avoid the use of commonly employed approximations and therefore provide algorithms which work also for large detectors at small sample detector distances. A recipe for determining the necessary detector parameters including mostly ignored misalignments is given. The algorithms are implemented in a freely available open-source package.