X-Ray Diffraction talk by Laura Folkers from STOE & Cie GmbH: Introduction to INTEGRATE3D

Abstract

STOE, founded in 1887, has been a pioneer in powder and single-crystal X-ray diffraction since the 1960s. STOE invented the transmission geometry for powder XRD and developed the first open Eulerian cradle XRD system with a pixel detector for single crystals. With in-house R&D, programming, electrical and mechanical engineering, and production, STOE offers both standard and customized solutions, delivering unparalleled quality and precision. As a result, STOE has become THE partner in X-ray diffraction for crystallographers worldwide!

This talk will provide a general introduction to STOE and delve into our latest advancement for the single-crystal software, INTEGRATE3D.

The new automatic integration routine, INTEGRATE3D, performs 3D profile fitting integration based on ab initio profiles [1-2] rather than learned profiles. These profiles are not only used for profile fitting but also to optimize the integration areas when summation integration is applied. The size of the integration area around a reflection automatically adjusts depending on the intensity of a given reflection in a given frame, resulting in a "breathing" motion of the integration area that ultimately improves the I/σI ratio. The INTEGRATE3D program is especially beneficial for datasets containing weak reflections, where profile fitting improves intensity estimation (I) and enhances the I/σI ratio. It also improves integration results for average datasets.

[1] A. J. M. Duisenberg, L. M. J. Kroon-Batenburg, A. M. M. Schreurs, An intensity evaluation method: EVAL-14, J. Appl. Cryst. (2003). 36, 220-229

[2] A. M. M. Schreurs, X. Xian, L. M. J. Kroon-Batenburg, EVAL15: a diffraction data integration method based on ab initio predicted profiles, J. Appl. Cryst. (2010). 43, 70–82

About Dr Laura Folkers

Laura Folkers studied chemistry at ETH Zürich, graduating with a master’s degree in 2015. She began working in crystallography during her bachelor’s and master’s projects in the group of Professor R. Nesper.

Fascinated by crystallography, she pursued her PhD in the group of Professor Sven Lidin at Lund University, focusing on modulated, intermetallic crystallography. After graduating in 2019, she moved to TU Dresden to conduct postdoctoral research on topological insulators under Professor Anna Isaeva.

As her next step, she began working for the diffractometer manufacturer STOE, where she now serves as the Customer Liaison Officer.