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Expediting Combinatorial Data Set Analysis by Combining Human and Algorithmic Analysis.

Helge Sören Stein, Sally Jiao¹, Alfred Ludwig

¹Department of Chemical and Biological Engineering, Princeton University , Princeton, New Jersey 08544, United States.

ACS Combinatorial Science

|December 22, 2016

Summary

This summary is machine-generated.

A new software, htAx (high-throughput analysis of X-ray and functional properties data), efficiently analyzes X-ray diffraction data. It rapidly identifies material phases and correlates them to properties, accelerating materials discovery.

Keywords:

X-ray diffraction clustering combinatorial materials science crystal structures phase-region identification

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Area of Science:

Materials Science
Crystallography
Computational Materials Science

Background:

Efficient analysis of X-ray diffraction (XRD) data is crucial for combinatorial materials science.
Rapid identification of phase-regions and crystal structures is needed to match advances in materials synthesis and characterization.
Current methods struggle to keep pace with high-throughput materials discovery.

Purpose of the Study:

To present a new modular software, htAx (high-throughput analysis of X-ray and functional properties data), for efficient XRD data analysis.
To couple human intelligence with algorithmic verification for accurate phase identification in materials libraries.
To enable rapid correlation of identified phases and phase-regions with material functional properties.

Main Methods:

Developed htAx software integrating human expertise for initial phase-region identification and algorithmic verification.
Applied htAx to analyze two benchmark XRD datasets: Al-Cr-Fe-O and Ni-Ti-Cu.
Utilized a novel daisy ternary plot for identifying regions with previously unpublished crystal structures.

Main Results:

htAx analyzed approximately 1000 XRD patterns in less than one day.
The software reliably identified phase-region boundaries and robustly characterized multiphase structures.
The method successfully addressed the identification of novel crystal structures.

Conclusions:

htAx provides an efficient and robust solution for analyzing XRD data in high-throughput materials science.
The software accelerates the correlation of material phases with their functional properties.
htAx facilitates the discovery of new materials, including those with unknown crystal structures.