Immersive Analysis of Crystallographic Diffraction Data

ABSTRACT Single crystal structure determination is the foremost method to determine atomic structures – from minerals to viruses. However, it is a complex process in which errors do not only lead to flawed structures, but may also hinder structure solution entirely. Many of these errors can be recognized by visualizing the measured diffraction data in reciprocal space. Here, we present an immersive tool to support such an analysis. We aim to supplement this traditionally 2D desktop-based investigation of 3D diffraction data with the strengths of immersive visualization, especially depth perception and spatially tracked input devices.