CONEXS: COllaborative NEtwork for X-ray Spectroscopy
Lead Research Organisation:
Newcastle University
Department Name: Sch of Natural & Environmental Sciences
Abstract
Scientific breakthroughs are strongly associated with technological developments, which enable the measurement of matter to an increased level of detail. A prime example of this is the development of femtosecond lasers, which opened up the field of ultrafast spectroscopy. This had a huge impact on our understanding of chemical reactions, biological functions and phase transitions in materials owing to their ability to probe, in real-time, the nuclear motion within these different types of systems.
A modern revolution is underway in X-ray science with the emergence of tools capable of delivering high-brilliance ultrashort pulses of X-rays. The UK, through the Diamond Light source, investment into the European X-FEL and world-leading research groups are at the forefront of these experimental endeavors. Crucially, the complicated nature and high information context of X-ray spectroscopic observables means that a strong synergy between experiment and theory is required. However, despite the development of new theoretical methods, the exploitation of the high level methods remains relatively uncommon resulting in the full potential of the experiments not being realised. This status-quo is unacceptable, and overcoming it is one of the primary objectives of the COllaborative NEtwork for X-ray Spectroscopy (CONEXS), which will bring together experimentalists and theoreticians working in this area to achieve new levels of understanding. From the perspective of the computational community, direct engagement with experimentalists can highlight theoretical challenges and act as a catalyst for the development of new methods. From the experimental community, direct engagement with theoreticians will provide expertise in the new theoretical developments providing new opportunities for data analysis.
A modern revolution is underway in X-ray science with the emergence of tools capable of delivering high-brilliance ultrashort pulses of X-rays. The UK, through the Diamond Light source, investment into the European X-FEL and world-leading research groups are at the forefront of these experimental endeavors. Crucially, the complicated nature and high information context of X-ray spectroscopic observables means that a strong synergy between experiment and theory is required. However, despite the development of new theoretical methods, the exploitation of the high level methods remains relatively uncommon resulting in the full potential of the experiments not being realised. This status-quo is unacceptable, and overcoming it is one of the primary objectives of the COllaborative NEtwork for X-ray Spectroscopy (CONEXS), which will bring together experimentalists and theoreticians working in this area to achieve new levels of understanding. From the perspective of the computational community, direct engagement with experimentalists can highlight theoretical challenges and act as a catalyst for the development of new methods. From the experimental community, direct engagement with theoreticians will provide expertise in the new theoretical developments providing new opportunities for data analysis.
Planned Impact
The aim of the COllaborative NEtwork for X-ray Spectroscopy (CONEXS) is to nurture a strong synergy between experiment and theory in all research areas relevant to X-ray spectroscopy ensuring maximum impact from the UK's research and investment in this area. The main impact of this network will therefore be to overcome one of the major limitations in the field of X-ray spectroscopy, namely the often-disjointed approach by which experimental and theoretical groups work.
The relevance of X-ray Spectroscopy to a wide field of research domains leads to a large scope of potential beneficiaries. All of whom will have the opportunities to join or access the information related to CONEXS. In the short term (<2 years) the most likely beneficiaries will be academic researchers, both theoretical and experimental. In the immediate term this will be the initial members of the network. However, networking events, workshops and conferences will ensure that these benefits are effectively disseminated and are extended to include the wider X-ray user community within the UK. This will provide the impetus for researchers in research areas, such as Materials for Energy Applications, Catalysis, Chemical Biology and Biological Chemistry, Energy Storage and Solar Energy that X-ray spectroscopy all of which wide use X-ray spectroscopy.
In the mid (2-5 years) and long-term (>5 years), it is expected a wider academic user base and the commercial private sector, most likely in the aforementioned research areas. This will be achieved by the development of a virtual beam line at Diamond Light Source (DLS), whose aim will be to work alongside the physical beamlines leading to an increased capacity for interpretation of complex experimental data. Once successfully demonstrated for X-ray spectroscopy, this concept of a virtual beam line will be extended into other areas of X-ray science, including diffraction and imaging.
The relevance of X-ray Spectroscopy to a wide field of research domains leads to a large scope of potential beneficiaries. All of whom will have the opportunities to join or access the information related to CONEXS. In the short term (<2 years) the most likely beneficiaries will be academic researchers, both theoretical and experimental. In the immediate term this will be the initial members of the network. However, networking events, workshops and conferences will ensure that these benefits are effectively disseminated and are extended to include the wider X-ray user community within the UK. This will provide the impetus for researchers in research areas, such as Materials for Energy Applications, Catalysis, Chemical Biology and Biological Chemistry, Energy Storage and Solar Energy that X-ray spectroscopy all of which wide use X-ray spectroscopy.
In the mid (2-5 years) and long-term (>5 years), it is expected a wider academic user base and the commercial private sector, most likely in the aforementioned research areas. This will be achieved by the development of a virtual beam line at Diamond Light Source (DLS), whose aim will be to work alongside the physical beamlines leading to an increased capacity for interpretation of complex experimental data. Once successfully demonstrated for X-ray spectroscopy, this concept of a virtual beam line will be extended into other areas of X-ray science, including diffraction and imaging.
Organisations
People |
ORCID iD |
Thomas Penfold (Principal Investigator) |
Publications
Rankine CD
(2020)
A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra.
in The journal of physical chemistry. A
Rankine CD
(2021)
Progress in the Theory of X-ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics.
in The journal of physical chemistry. A
Rankine CD
(2022)
Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network.
in The Journal of chemical physics
Middleton C
(2023)
An on-the-fly deep neural network for simulating time-resolved spectroscopy: predicting the ultrafast ring opening dynamics of 1,2-dithiane.
in Physical chemistry chemical physics : PCCP
Madkhali MMM
(2021)
Enhancing the analysis of disorder in X-ray absorption spectra: application of deep neural networks to T-jump-X-ray probe experiments.
in Physical chemistry chemical physics : PCCP
Northey T
(2020)
Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy.
in Physical chemistry chemical physics : PCCP
Watson L
(2022)
Beyond structural insight: a deep neural network for the prediction of Pt L2/3-edge X-ray absorption spectra.
in Physical chemistry chemical physics : PCCP
Description | The aim of the COllaborative NEtwork for X-ray Spectroscopy (CONEXS) is to establish a strong UK community for Xray spectroscopy whose primary focus is to nurture a strong synergy between experiment and theory ensuring maximum impact from the UK's research and investment in this area. We have organised three summer school and three workshops aligned with the objectives outlined in the proposal. Both of these were attended by between 50-100 people. These have been disseminate significant information between experimental and theoretical groups and provided training to over 250 students on theoretical approaches for X-ray spectroscopy. To support the dissemination of information all information, the talks and practical exercises associated with each event have been uploaded on the CONEXS website (http://research.ncl.ac.uk/conexs). This community has also formed the basis for the formation of the UK High-End Computing Consortium for X-ray Spectroscopy (HPC-CONEXS) which will develop computational tools to advance the detailed analysis of experimental data. It will also provide resources and training for both experts and non-experts to further enhance the synergy between experiment and theory ensuring maximum impact from the UK's research and investment in this area. We have also initiated a bimonthly newsletters (over 600 subscribers) which contains all the information about the network and recent progress and opportunities. The opportunities include travel support for researchers to undergo research exchange and attend conferences. We have also initiated a Youtube channel (https://www.youtube.com/@conexsncl1746) with regular webinars. This has over 100 subscribers and acquired more than 2000 views. It provides training on all aspects of x-ray spectroscopy. Finally, we have also delivered the webCONEXS tool. This web portal provide researchers that are not experts in simulations can perform some very simple XANES simulations. Through the web portal, three codes can be run: FDMNES, ORCA and Quantum Espresso. It will provide the framework to achieve accessible simulations, while also ease of access for computational researchers. To run web-CONEXS, you need to have a federal ID and password, and also have had a proposal accepted in one of the spectroscopy beamlines at some point in the past. Its focus at present is to support the analysis of experiments that have been performed at Diamond light source. |
Exploitation Route | The focus of this network has been knowledge generation and dissemination. Its objective is to support the funding already made in the UK in this area and ensure it can be used most effectively. The training provided will provide this knowledge to support new scientific opportunities. |
Sectors | Chemicals,Education,Energy,Environment |
URL | http://research.ncl.ac.uk/conexs |
Description | Advancing the Analysis of Time-resolved Spectroscopy using Machine Learning |
Amount | £46,433 (GBP) |
Organisation | Science and Technologies Facilities Council (STFC) |
Sector | Public |
Country | United Kingdom |
Start | 10/2020 |
End | 10/2024 |
Description | Deep Neural Networks for Real-Time Spectroscopic Analysis |
Amount | £1,493,949 (GBP) |
Funding ID | EP/W008009/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 09/2022 |
End | 09/2027 |
Description | Femtosecond Coherences in Single-Molecule Magnets |
Amount | £891,005 (GBP) |
Funding ID | EP/V010573/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 04/2021 |
End | 04/2024 |
Description | Transforming the Analysis of X-ray Spectroscopy with Machine Learning |
Amount | £263,550 (GBP) |
Funding ID | RPG-2020-268 |
Organisation | The Leverhulme Trust |
Sector | Charity/Non Profit |
Country | United Kingdom |
Start | 09/2021 |
End | 09/2025 |
Description | UK High-End Computing Consortium for X-ray Spectroscopy (HPC-CONEXS) |
Amount | £371,871 (GBP) |
Funding ID | EP/X035514/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 01/2023 |
End | 12/2026 |
Title | webCONEXS |
Description | We have released a web portal where researchers that are not experts in simulations can perform some very simple XANES simulations. Through the web portal, three codes can be run: FDMNES, ORCA and Quantum Expresso. There are instructions of how to access the web-CONEXS and how to run the different codes available at Diamond light source when users are granted beam time. To run web-CONEXS, you need to have a federal ID and password, and also have had a proposal accepted in one of the spectroscopy beamlines at some point in the past. |
Type Of Technology | Webtool/Application |
Year Produced | 2023 |
Open Source License? | Yes |
Impact | Too early to tell. |
Description | CONEXS Conference 2020 |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | The first CONEXS Conference took place at Newcastle University on the 18-20 February 2020, bringing together leading national and international experts to discuss emerging trends in X-Ray Spectroscopy and the intersection of experiment and theory. It was attended by 70 people and discussions held at the conference at likely to initiate new collaborations, achieving the objectives outlined. |
Year(s) Of Engagement Activity | 2020 |
URL | https://research.ncl.ac.uk/conexs/conference/ |
Description | CONEXS Summer and Conference School 2022 |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | The third conference for the Collaborative Network for X-Ray Spectroscopy (CONEXS) will take place on Wednesday 30 March - Friday 1 April 2022, bringing together expert speakers from across the world to discuss the theme of 'Emerging Trends in X-ray Spectroscopy'. |
Year(s) Of Engagement Activity | 2022 |
URL | https://research.ncl.ac.uk/conexs/conference/ |
Description | First CONEXS Summer School on X-ray Spectroscopy |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | The Summer Schools will provide introductory lectures to X-Ray Spectroscopy, as well as lectures and practical workshops led by experts in the field. Our first Summer School was hosted by Newcastle University on the 10-12 September 2019, focusing on the near-edge structure of X-Ray absorption spectra including FDMNES and CP2K. |
Year(s) Of Engagement Activity | 2019 |
URL | https://research.ncl.ac.uk/conexs/summerschool/ |
Description | Workshop on Chemical Dynamics and Energy at X-FELs |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | As part of the exercise by STFC to develop a science case for a potential UK X-ray free-electron laser (X-FEL), we held a workshop on Chemical Dynamics and Energy at an X-FEL on Wednesday 11th December in the Urban Sciences Building, Newcastle University. It was attended by 60 people. |
Year(s) Of Engagement Activity | 2019 |