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Figure 12
Predictions of satellite structure and intensity using the Thomas, Roy and Mukoyama models for the evolution of shake probabilities. The models are evaluated against the test data set, a background-subtracted HERFD-XES scan collected at an incident energy of 9000 eV, beyond the range of our experimental training data. Visual inspection reveals that all three models overestimate observed satellite intensities. This discrepancy may stem from intrinsic limitations of the models or, alternatively, from systematic errors or noise in the test data that reduce the measured satellite intensity. Comparison with the satellite component (p1), scaled to match the intensity of the test data, indicates excellent agreement with the structure predicted using PCA, particularly in the fine structure surrounding the main dual peak at 6550 eV and high-energy shoulder at 6560 eV. This strong consistency underscores the efficacy of PCA as a tool for probing suppressed satellite structures.

IUCrJ
Volume 12| Part 5| September 2025| Pages 548-562
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525005573