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arXiv · 2611.00611

SeriesXRD: automated reflection tracking and phase identification in high-pressure X-ray diffraction series

Rush Maples·Zackary Rehfuss·Hongyi Liu·Sheng Ran
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Abstract

High-pressure synchrotron X-ray diffraction increasingly produces hundreds to thousands of detector frames in a single experiment, while separating, assigning, and tracking weak reflections across an entire series often remain manual. This bottleneck is particularly severe for micron- and nanoscale samples in diamond-anvil cells, where scattering from the anvils, gasket, pressure medium, and pressure markers can dominate the sample signal. We present SeriesXRD, an open-source workflow that analyzes diffraction as a series rather than as independent patterns. The program suppresses azimuthally localized diamond scattering, subtracts background, fits and tracks reflections between frames, matches known phases using pressure-dependent lattice parameters, subtracts confidently assigned contributions, and groups persistent unexplained reflections for follow-up as candidate sample-associated or unknown-phase features. We demonstrate the method on 1288 frames collected from an approximately 30-nm-thick layered UOTe flake in a diamond-anvil cell over 3.5-50.7 GPa. The dataset is strongly background dominated, with detectable UOTe diffraction in only approximately 4% of the frames. SeriesXRD recovered the sample-associated reflections identified in the original manual analysis while reducing the corresponding phase-assignment and residual-analysis workflow from more than two months of researcher time to an overnight automated run. Across the full series, 17,143 peaks were fitted, 14,395 passed quality criteria, and 90% of accepted peaks were assigned to known background or reference phases. SeriesXRD therefore converts large, background-dominated diffraction series into a tractable set of phase assignments and coherent unexplained reflections while retaining a traceable record of each decision.

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Rush Maples, Zackary Rehfuss, Hongyi Liu, Sheng Ran. 2026-10-31. SeriesXRD: automated reflection tracking and phase identification in high-pressure X-ray diffraction series. https://arxiv.org/abs/2611.00611

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