On-the-fly Data Assessment for High Throughput X-ray Diffraction Measurement

TL;DR

This paper presents an automatic, real-time data assessment method for high-throughput X-ray diffraction measurements, enhancing data quality, coverage, and resource optimization amidst rapid data acquisition.

Contribution

The authors develop a real-time, automated data assessment approach that visualizes and evaluates data quality during high-speed X-ray diffraction experiments, enabling immediate decision-making.

Findings

Improved data quality and coverage through real-time assessment.

Enhanced resource efficiency by prioritizing high-impact measurements.

Potential for automated decision-making in high-throughput experiments.

Abstract

Investment in brighter sources and larger and faster detectors has accelerated the speed of data acquisition at national user facilities. The accelerated data acquisition offers many opportunities for discovery of new materials, but it also presents a daunting challenge. The rate of data acquisition far exceeds the current speed of data quality assessment, resulting in less than optimal data and data coverage, which in extreme cases forces recollection of data. Herein, we show how this challenge can be addressed through development of an approach that makes routine data assessment automatic and instantaneous. Through extracting and visualizing customized attributes in real time, data quality and coverage, as well as other scientifically relevant information contained in large datasets is highlighted. Deployment of such an approach not only improves the quality of data but also helps optimize usage of expensive characterization resources by prioritizing measurements of highest scientific impact. We anticipate our approach to become a starting point for a sophisticated decision-tree that optimizes data quality and maximizes scientific content in real time through automation. With these efforts to integrate more automation in data collection and analysis, we can truly take advantage of the accelerating speed of data acquisition.