International Workshop on Improving Data Quality and Quantity in XAFS Spectroscopy (Q2XAFS2023)

The International Workshop on Improving Data Quality and Quantity in XAFS Spectroscopy (Q2XAFS2023) will be held at the Australian Synchrotron in Melbourne (Australia), August 17-19, 2023. This is a Satellite Meeting of the IUCr Congress. The workshop aims to bring together experts in the field of X-ray Absorption Spectroscopy to discuss aspects of the technique that affect data quality in XAFS experiments.

Q2XAFS2023 will provide a forum for discussions with the goal of reviewing international standards and protocols and developing revised recommendations for best practice when performing XAFS experiments. The workshop will be attended by scientists working at international facilities as well as academics.

The event aims to cover the following elements:

• Portability of XAFS data and scientific content between beamlines and facilities (e.g. data formats, traceability and data provenance)
• Data repositories and access to data
• Precision and reproducibility of data and data treatment
• XAFS data and analyses for industry (e.g. standards, quality control)
• New analytical methods
• Discipline-specific data standardisation
• Fluorescence XAFS data
• Theory development underscoring data quality and quantity

International Programme Committee

• Sofia Diaz-Moreno (Diamond Light Source, United Kingdom)Â
• Christopher T. Chantler (The University of Melbourne, Australia)
• Matthew Newville (Advanced Photon Source, USA)Â
• Edmund Welter (Desy, Germany)
• Simon Bare (SLAC, USA)
• Giuliana Aquilanti (Elettra, Italy)
• Wantana Klysubun (SLRI, Thailand)
• Kiyotaka Asakura (Japan)
• Ritimukta Sarangi (SLAC, USA)

Local Organising Committee

• Christopher T. Chantler (The University of Melbourne, Australia)
• Chanh Q. Tran (La Trobe University, Australia)
• Peter Kappen (Australian Synchrotron, Australia)
• Richard Garrett (ANSTO, Australia)
• Rosalie Hocking (Swinburne University of Technology, Australia)
• Claire Weekley (The University of Adelaide, Australia)

Session outline

Session 1: Sharing and re-using XAS data

• Data formats (plain text, XDI, xasCIF, NeXus/HDF5, CIF)
• Metadata (Essential meta data, ontology of XAFS related terminology)
• XAFS databases
• Comparability of XAFS data (Round Robin)

Session 2: Improving the interpretation of XAS data

• Quantification of uncertainties during EXAFS data evaluation and propagation of uncertainties
• Quantification and correction of experimental uncertainties (dark currents, dead time etc.)
• Quantifying uncertainties in XANES evaluation methods (PCA etc.)
• Novel methods (Machine Learning, AI...)

Session 3: Improving the quality of XAS measurements

• Bio and other fragile samples (beam damage)
• Extreme conditions (ultrafast, high-pressure, in-operando)
• Fast measurements (Q-XAFS, dispersive XAFS)

Session 4: Improving the reporting of XAS results

• General reporting guidelines for XAS publications
• IUCr and CXAFS reports
• Assessing experimental data quality
• Including uncertainties in pre-processed data and reported results
• Specific challenges and reporting for photon in/photon out spectroscopies
• Specific challenges and reporting for lab-based XAFS

Programme

Note: each presentation is 20+5 minutes in length.

Day 1: Thursday 17th August 2023

08.45hRegistration09.00hWelcome 09.10hSession 1: Sharing and re-using of XAFS data 1.1: First experiences and results from an interlaboratory round robin test of XAFS spectroscopy measurements.Edmund Welter, DESY     1.2: XAS Reference Database under DAPHNE4NFDI.Abhijeet Gaur, KIT     1.3: Sharing XAFS data and repositories: where to go?Giannantonio Cibin, Diamond LS10.25hMorning tea10.55h1.4: Trends in X-ray absorption data sharing, reproducibility, and measurement and interpretation challenges.Shelly Kelly, APS     1.5: Quantity yields quality, using and building XAFS database.Hitoshi Abe, KEK     1.6: Making a comprehensive XAFS data standard actually happen.James Hester, ANSTO12.10hSession 1 - discussion and conclusion12.30hLunch 13.15hSession 2: Improving the interpretation of XAFS data 2.1: Notes from another world: Precise and accurate X-ray attenuation measurements in the vicinity of the absorption edge.Martin de Jonge, ANSTO     2.2: A 20-year journey hunting down uncertainties and extracting physical information in Absorption and Fluorescence X-ray Spectroscopy.Chanh Tran, La Trobe University     2.3: Improving the interpretation of XAS data using artificial neural networks.Janis Timoshenko, FHI Berlin     2.4: Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS) Analysis applied to XAS data: Principles, Strength, Weakness and Strategies to overcome intrinsic limitations.Valérie Briois, SOLEIL14.55hSession 2 - discussion and conclusion 15.15hTour to the Australian Synchrotron (focus on XAS beamlines)16.00-
18.00hAfternoon tea and poster session

Day 2: Friday 18th August 2023

09.00hWelcome - Day 2 09.05hSession 3 - Improving the quality of XAS measurements 3.1: A new protocol for monitoring radiation damage of XAS data, multiple datasets and fitting of XAS measurements with propagated uncertainties.Ruwini Ekanayake, KIT     3.2: Comparing the quality of XAFS data collected with different acquisition rates.Diego Gianolio, Diamond LS     3.3: tba     3.4: Winds of change at the XAS beamline in Melbourne.Bernt Johannessen, ANSTO10.45hMorning tea11.15hSession 3 - discussion and conclusions11.35hSession 4: Improving the reporting of XAFS results 4.1: Formats for Sharing XAFS Data, Metadata, and Analysis Results.Matthew Newville, University of Chicago     4.2: From data collection to reporting in photon-in/photon-out spectroscopies.Sofia Diaz-Moreno, Diamond LS12.25hLunch13.15h4.3: tbaRitimukta Sarangi, SLAC     4.4: Best Practice for High Data Quality in Laboratory-Based X-ray Absorption Spectroscopy.Gerald Seidler, University of Washington     4.5: Addressing Rigor and Reproducibility in Heterogeneous Catalysis: XAS.Simon Bare, SLAC14.30hAfternoon tea15.00h4.6: Assessing data quality and experimental challenges at medium-energy K-edge absorption (1.5-4 keV) for dilute samples.Wantana Klysubun, SLRI     4.7: IUCr, ITC I, IXAS, XERT, Hybrid, Measurement Standards, Reporting Guidelines and Soliloquy on Q2XAFS 2023.Chris Chantler, University of Melbourne15.50hSession 4 - discussion 16.20hPoster Awards presentation
Wrap-up and Q2XAFS-23 Close 17.00hDeparture to Melbourne CBDeveningWorkshop dinner (venue TBA)Â

Location: Australian Synchrotron (Melbourne)

Call for Poster AwardÂ

Q2XAFS2023 will include a poster session for early career scientists, including students and post-docs. Please present your achievements and your own problems concerning XAFS data quality including, experimental and theoretical efforts. To promote your participation, the IXAS has created poster awards based on the kind donation from Dr Matthew Newville and Dr Bruce Ravel who received the Edward Stern Prize in XAFS2022 in Sydney. We need all young powers to blow in a new wind. Please join the Q2XAFS and get the prize!!