Open-source code for manifold-based 3D rotation recovery of X-ray scattering patterns

TL;DR

This paper introduces an open-source software tool for accurately estimating the orientations of 2D X-ray scattering patterns in single particle 3D imaging, addressing challenges in orientation determination without controlled sample delivery.

Contribution

The paper presents a novel open-source implementation of a manifold-based method for 3D rotation recovery in X-ray scattering, including practical solutions for real-world issues.

Findings

Effective orientation estimation in experimental conditions

Open-source implementation available for community use

Addresses practical challenges in 3D reconstruction

Abstract

Single particle 3D imaging with ultrashort X-ray laser pulses is based on collecting and combining the information content of 2D scattering patterns of an object at different orientations. Typical sample-delivery schemes leave little or no room for controlling the orientations. As such, the orientation associated with a given snapshot should be estimated after the experiment. Here we present an open-source code for the most rigorous technique having been reported in this context. Some practical issues along with proposed solutions are also discussed.