Q2XAFS 2023

The International Workshop on Improving Data Quality and Quantity in XAFS Spectroscopy (Q2XAFS2023) will be held at the Australian Synchrotron in Melbourne (Australia), August 17-18, 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

REGISTRATION BURSARIES

International Programme Committee

Sofia Diaz-Moreno (Diamond Light Source, United Kingdom)
Christopher T. Chantler (The University of Melbourne, Australia)
Matthew Newville (Advanced Photon Source, USA)
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

Download in PDF format

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

Location: Australian Synchrotron (Melbourne)

Day 1: Thursday 17th August 2023

08.45h	Registration
09.00h	Welcome

09.10h	Session 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 LS
10.25h	Morning tea
10.55h	1.4: 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, ANSTO
12.10h	Session 1 - discussion and conclusion
12.30h	Lunch

13.15h	Session 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, SOLEIL
14.55h	Session 2 - discussion and conclusion

15.15h	Tour to the Australian Synchrotron (focus on XAS beamlines)
16.00- 18.00h	Afternoon tea and poster session

Day 2: Friday 18th August 2023

09.00h	Welcome - Day 2

09.05h	Session 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, ANSTO
10.45h	Morning tea
11.15h	Session 3 - discussion and conclusions
11.35h	Session 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 LS
12.25h	Lunch
13.15h	4.3: tba	Ritimukta 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, SLAC
14.30h	Afternoon tea
15.00h	4.6: 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 Melbourne
15.50h	Session 4 - discussion

16.20h	Poster Awards presentation Wrap-up and Q2XAFS-23 Close

17.00h	Departure to Melbourne CBD
evening	Workshop dinner (venue TBA)

Call for Poster Award

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!!

Conference Report

Conference participants 2023.

Conference bursary recipients 2023. From left to right, Sebastian Paripsa (Germany) – bursary for travel, accommodation and subsistence, Angelo Rillera (Japan) – bursary for subsistence (to be combined with a bursary from the XAFS workshop), Farzana Kastury (Australia) – bursary for accommodation, Anand Kumar (Australia) – bursary for accommodation, Shuhao Li (Australia) – bursary for accommodation, Susan Nehzati (Sweden) – bursary for accommodation (she was already in Australia doing an experiment at ANSTO).

The international conference was jointly organized with the International XAFS Society, and was held at the Australian Synchrotron, ANSTO, as a satellite meeting of the 26th Congress and General Assembly of the IUCr in Melbourne. Just under 70 participants came together, discussing via presentations and posters the latest in XAFS data formats and shareability, machine learning and data processing, improved XAFS measurements and data acquisition, and ways to effectively report data. More than half of the participants were international, with representatives of 13 different countries: Brazil, Finland, France, Germany, Italy, Japan, Poland, Singapore, Sweden, Taiwan, Thailand, United Kingdom, and United States of America. The proceedings of the conference will be published in Radiation Chemistry and Physics.

The CXAFS secured sponsorship and financial support from the IUCr for travel and subsistence for young researchers. Three bursaries were awarded to researchers coming from Australia, while an additional three were given to international researchers - Sweden, Germany and Japan.

Statement on Gender Balance at Q2XAFS 2023

The Q2XAFS Organizing Committee fully supports and promotes gender equality in accordance with the IUCr policy https://www.iucr.org/iucr/principles-and-policies/gender-balance.

We will ensure gender equality in our committees (including the Organizing Committee itself), among our lecturers and participants and pay special attention to the gender balance in evaluating bursary applications.

In accordance with IUCr policy, our gender statistics are here. We have developed a committee and lecturer policy, setting up the 40% ratio as a bare minimum to be looked for by the organizers. More specifically, the ratio in the International Programme and Local Organizing Committees is 44% (9 people; 4/9) and 50% (8 people; 4/8) respectively. This ratio is also looked for in the lecturers though with more flexibility, given that not all fields have the same representation. The above ratios compared to previous information on past IUCr Q2XAFS workshop in 2017, where only 20% and 33% members of the International Programme and Local Organizing Committees, respectively, were women, clearly show the positive evolution of the XAFS community to a fair gender balance.

Further information can be found on the web site of IUCr’s Gender Equity and Diversity Committee GEDC (https://www.iucr.org/iucr/governance/advisory-committees/gedc). This page contains a code of conduct, a GEDC conference speaker statement and a toolkit for conference organisers.

Scientific Freedom Policy Statement

The Organizing Committee of Q2XAFS shall observe the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science. At Q2XAFS no barriers will exist which would prevent the participation of bona fide scientists.

Diversity, Equality and Inclusion Statement

We welcome all crystallographers and scientists working in related fields, regardless of their ethnic origin, race, citizenship, language, political views, gender, sex, sexual preferences, physical disabilities and age. We strive to create a culture of diversity, equality and inclusion.

These pages are maintained by the Commission Last updated: 15 Apr 2024

Commission on XAFS