October 2025 - Ifeffit - millenia.cars.aps.anl.gov

Query: abnormal FT-EXAFS peak at ~1.1A
by Huaming 24 Dec '25

24 Dec '25

Hello! I faced an issue with fitting of FT-EXAFS data (Rh@zeolite) with Artemis. There is one distinct peak located at ~1.1 angstron. The intensity is comparable to the nearby peak of Rh-O scattering. I wonder the peak (~1.1A) is a real peak or just noise. Raw data is enclosed. Another question is why S02 can be negative in data fitting with Artemis. Cheers, Huaming

3 2

Shifting FDMNES spectra for comparison between multi-site and single-site runs
by oliel1995＠gmail.com 08 Oct '25

08 Oct '25

Hello everyone, I’m running FDMNES calculations, and I have the following situation: Run A: Multi-site calculation with 3 non-equivalent positions. FDMNES internally applies epsii shifts, and I merge the per-site spectra — the merged spectrum is correct internally, meaning the relative positions between sites are preserved. Run B: Single-site calculation with 1 non-equivalent position. My goal is to compare the merged spectrum from Run A with the single-site spectrum from Run B. The challenge: because FDMNES aligns energies internally per run, the merged spectrum from Run A is not correctly referenced to the same absolute energy scale as Run B. My question: What is the recommended way to shift the merged multi-site spectrum from Run A so that it can be meaningfully compared with a completely different single-site calculation? Is it acceptable to use the position of a peak B, WL, etc, for a rigid shift, and are there best practices for doing this while preserving the internal relative positions of the merged spectrum? Thank you! Sincerely, Olga Olga Filimonova Post-doc researcher - ID26 European Synchrotron Radiation Facility (ESRF), Grenoble, France

1 0

Symposium on Data-Driven Approaches in X-ray Absorption Spectroscopy
by Clark, Adam Hugh 08 Oct '25

08 Oct '25

Dear Colleagues, The upcoming Symposium on Data-Driven Approaches in X-ray Absorption Spectroscopy, is presently accepting abstracts for oral presentations and registration is open. The symposium aims at bringing together researchers in the field of x-ray absorption spectroscopy, machine learning, and computational modelling. This symposium will focus on recent developments in data-driven and machine learning techniques for the interpretation of XANES and EXAFS spectra, enabling new insights into materials structure and dynamics from large complex operando/in situ datasets. The program will feature four themed sessions: 1. Data-Driven Decomposition and Spectral Extraction 2. Machine Learning for XANES Prediction and Analysis 3. Advanced Approaches to EXAFS Analysis 4. Bridging Simulations and Experiments with Machine Learning Date: 5th-6th January 2026 Location: ETH Zurich Hönggerberg campus, Switzerland Abstract submission deadline: 15th October 2025 Symposium Webpage: https://urldefense.us/v3/__https://indico.psi.ch/event/dataxas2026__;!!G_uC… We warmly invite your participation in this symposium and look forward to your contributions and discussions. __________________________________________ Paul Scherrer Institut Adam Hugh Clark WLGA/219 Forschungsstrasse 111 5232 Villigen PSI Schweiz Telefon: +41563104151 E-Mail: adam.clark(a)psi.ch

1 0