Iterative Bragg peak removal on X-ray absorption spectra with automatic intensity correction

Shimogawa, Ryuichi; Marcella, Nicholas; O'Connor, Christopher R.; Kim, Taek-Seung; Reece, Christian; Lubomirsky, Igor; Frenkel, Anatoly I.

doi:10.1107/s1600577524002327

Title: Iterative Bragg peak removal on X-ray absorption spectra with automatic intensity correction

Journal Article · 08 April 2024 · Journal of Synchrotron Radiation (Online)

DOI: https://doi.org/10.1107/s1600577524002327 · OSTI ID:2470305

^[1];

^[2]; O'Connor, Christopher R. ^[3];

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^[3]; Lubomirsky, Igor ^[4];

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Stony Brook Univ., NY (United States); Mitsubishi Chemical Corporation, Yokohama (Japan). Science and Innovation Center
Stony Brook Univ., NY (United States); Univ. of Illinois at Urbana-Champaign, IL (United States)
Harvard Univ., Cambridge, MA (United States)
Weizmann Institute of Science, Rehovot (Israel)
Stony Brook Univ., NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

This study introduces a novel iterative Bragg peak removal with automatic intensity correction (IBR-AIC) methodology for X-ray absorption spectroscopy (XAS), specifically addressing the challenge of Bragg peak interference in the analysis of crystalline materials. The approach integrates experimental adjustments and sophisticated post-processing, including an iterative algorithm for robust calculation of the scaling factor of the absorption coefficients and efficient elimination of the Bragg peaks, a common obstacle in accurately interpreting XAS data, particularly in crystalline samples. The method was thoroughly evaluated on dilute catalysts and thin films, with fluorescence mode and large-angle rotation. The results underscore the technique's effectiveness, adaptability and substantial potential in improving the precision of XAS data analysis. While demonstrating significant promise, the method does have limitations related to signal-to-noise ratio sensitivity and the necessity for meticulous angle selection during experimentation. Overall, IBR-AIC represents a significant advancement in XAS, offering a pragmatic solution to Bragg peak contamination challenges, thereby expanding the applications of XAS in understanding complex materials under diverse experimental conditions.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: National Science Foundation (NSF); U.S-Israel Binational Science Foundation (BSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704

OSTI ID:: 2470305

Journal Information:: Journal of Synchrotron Radiation (Online), Journal Name: Journal of Synchrotron Radiation (Online) Journal Issue: 3 Vol. 31; ISSN 1600-5775

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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73 NUCLEAR PHYSICS AND RADIATION PHYSICS
Bragg peak
Bragg peak removal
Instruments & Instrumentation
Optics
Physics
X-ray absorption coefficient
X-ray absorption spectroscopy
crystalline materials

Title: Iterative Bragg peak removal on X-ray absorption spectra with automatic intensity correction

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