Managing electron-counted MicroED data

TL;DR

This paper discusses how to manage data from electron-counting detectors in MicroED to improve efficiency and accuracy in structure determination.

Contribution

The paper introduces an automated approach for metadata bookkeeping in electron-counted MicroED data.

Findings

Electron-counting detectors improve data accuracy but increase data management demands.

Metadata completeness is crucial for both current and future analysis of MicroED data.

Automating metadata handling can streamline the process from data collection to structure determination.

Abstract

In microcrystal electron diffraction (MicroED) a series of diffraction images is recorded from a continuously rotating crystal in a transmission electron microscope. Recent electron-counting direct detectors have significantly improved data accuracy while reducing acquisition time. These cameras capture diffraction images at higher frame rates, increasing the demands on data management. They often rely on specialized image formats, which require processing tools to be adapted. Ensuring that metadata remains complete and accurate throughout data collection and processing is essential not only for current analysis but also for future reprocessing with improved methods. This poses a challenge in MicroED, as most microscopes and detectors are not specifically designed for diffraction data collection and metadata often needs to be supplemented by the user. With increasing data volumes, computational efficiency and robust data management are becoming critical to avoid bottlenecks in structure determination. Here, we outline how past experience has shaped our approach to automating metadata bookkeeping for electron- counted data, setting the stage for future improvements that will further streamline the path from MicroED data to structure.