Integration techniques for surface X-ray diffraction data obtained with a two-dimensional detector

• Published in: Journal of applied crystallography Vol. 47; no. 1; pp. 365 - 377
• Main Authors: Drnec, Jakub, Zhou, Tao, Pintea, Stelian, Onderwaater, Willem, Vlieg, Elias, Renaud, Gilles, Felici, Roberto
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.02.2014; Blackwell Publishing Ltd; International Union of Crystallography / Wiley
• Subjects: Chemical Physics; Chemical Sciences; Converting; Cristallography; Crystallography; Detectors; Diffraction; integration methods; Mathematical analysis; Physics; Pixels; Reciprocal space; surface X-ray diffraction; Two dimensional; two-dimensional detectors; X-ray diffraction; X-rays
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S1600576713032342

This article proposes two integration methods to determine the structure factors along a surface diffraction rod measured with a two‐dimensional detector. The first method applies the classic way of calculating integrated intensities in angular space. This is adapted to work efficiently with two‐dimensional data. The second method is based on integration in reciprocal space. An intensity map is created by converting the detected intensity pixel by pixel to the reciprocal space. The integration is then performed directly on this map. A theoretical framework, as well as a comparison between the two integration methods, is provided.