BEGIN:VCALENDAR VERSION:2.0 PRODID:-//Physical Sciences Data Infrastructure - ECPv6.17.2//NONSGML v1.0//EN CALSCALE:GREGORIAN METHOD:PUBLISH X-ORIGINAL-URL:https://www.psdi.ac.uk X-WR-CALDESC:Events for Physical Sciences Data Infrastructure REFRESH-INTERVAL;VALUE=DURATION:PT1H X-Robots-Tag:noindex X-PUBLISHED-TTL:PT1H BEGIN:VTIMEZONE TZID:Atlantic/Azores BEGIN:DAYLIGHT TZOFFSETFROM:-0100 TZOFFSETTO:+0000 TZNAME:+00 DTSTART:20250330T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0000 TZOFFSETTO:-0100 TZNAME:-01 DTSTART:20251026T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:-0100 TZOFFSETTO:+0000 TZNAME:+00 DTSTART:20260329T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0000 TZOFFSETTO:-0100 TZNAME:-01 DTSTART:20261025T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:-0100 TZOFFSETTO:+0000 TZNAME:+00 DTSTART:20270328T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0000 TZOFFSETTO:-0100 TZNAME:-01 DTSTART:20271031T010000 END:STANDARD END:VTIMEZONE BEGIN:VTIMEZONE TZID:Europe/London BEGIN:DAYLIGHT TZOFFSETFROM:+0000 TZOFFSETTO:+0100 TZNAME:BST DTSTART:20250330T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0100 TZOFFSETTO:+0000 TZNAME:GMT DTSTART:20251026T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:+0000 TZOFFSETTO:+0100 TZNAME:BST DTSTART:20260329T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0100 TZOFFSETTO:+0000 TZNAME:GMT DTSTART:20261025T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:+0000 TZOFFSETTO:+0100 TZNAME:BST DTSTART:20270328T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0100 TZOFFSETTO:+0000 TZNAME:GMT DTSTART:20271031T010000 END:STANDARD END:VTIMEZONE BEGIN:VTIMEZONE TZID:Europe/Paris BEGIN:DAYLIGHT TZOFFSETFROM:+0100 TZOFFSETTO:+0200 TZNAME:CEST DTSTART:20250330T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0200 TZOFFSETTO:+0100 TZNAME:CET DTSTART:20251026T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:+0100 TZOFFSETTO:+0200 TZNAME:CEST DTSTART:20260329T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0200 TZOFFSETTO:+0100 TZNAME:CET DTSTART:20261025T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:+0100 TZOFFSETTO:+0200 TZNAME:CEST DTSTART:20270328T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0200 TZOFFSETTO:+0100 TZNAME:CET DTSTART:20271031T010000 END:STANDARD END:VTIMEZONE BEGIN:VEVENT DTSTART;TZID=Atlantic/Azores:20260709T140000 DTEND;TZID=Atlantic/Azores:20260709T150000 DTSTAMP:20260723T063723Z CREATED:20260519T143425Z LAST-MODIFIED:20260723T063723Z UID:37435-1783605600-1783609200@www.psdi.ac.uk SUMMARY:Webinar: From Project to Platform: New Resources on PSDI – Session 4 DESCRIPTION:Registration link: https://us06web.zoom.us/webinar/register/WN_ws-354zrRTGV6faNNmEUxg   \nPSDI is pleased to launch a new webinar series entitled “From Project to Platform: New Resources on PSDI”. This series aims to showcase the high-quality tools and resources developed through the funding call 2025\, introduce them to a broader community\, and foster engagement with relevant user groups.   \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Abstract\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n SimpNMR – a Tool for Ab initio-assisted analysis of NMR data of paramagnetic metal complexes in solution\n \n \n \n \n \n Challenge\n \n \n \n \n \n \n\n\nNMR spectra of paramagnetic metal complexes in solution are notoriously difficult to interpret\, as unpaired electrons produce large chemical shifts\, broadened lineshapes\, and temperature-dependent behaviour that standard diamagnetic analysis tools cannot handle.\nExtracting meaningful electronic structure information (magnetic susceptibility tensors\, correlation times\, spin-Hamiltonian parameters) from pNMR data requires combining experimental spectra with ab initio calculations\, a workflow that today remains fragmented\, manual\, and inaccessible to many researchers.\n\n\n\n \n \n \n \n \n Approach\n \n \n \n \n \n \n\n\nSimpNMR is a Python package that streamlines pNMR analysis by directly incorporating outputs of ab initio calculations.\nIt provides an end-to-end workflow for paramagnetic complexes in solution\, including:\n\nprediction of 1D NMR spectra (e.g. 1H\, 13C)\nassignment of experimental peaks to molecular sites\nfitting of the magnetic susceptibility tensor and correlation times to experimental pNMR data\n\n\nWith variable-temperature experiments\, SimpNMR extracts spin-Hamiltonian parameters such as the g-tensor\, and in certain cases the D-tensor\, directly from solution pNMR data\, information typically accessible only from EPR or SQUID magnetometry.\n\n\n\n \n \n \n \n \n Innovation\n \n \n \n \n \n \n\n\nSimpNMR transforms pNMR analysis from a bespoke\, expert-only procedure into a reproducible\, scriptable Python workflow that bridges computational and experimental chemistry.\nSimpNMR_DB\, a curated companion database\, stores the input data required for SimpNMR analysis\, enabling:\n\nreuse and benchmarking of ab initio inputs across complexes\nreproducible\, shareable analysis pipelines\naccelerated discovery by lowering the barrier to quantitative pNMR interpretation\n\n\nTogether\, SimpNMR and SimpNMR_DB open up solution pNMR as a practical route to electronic-structure parameters of paramagnetic metal complexes.\n\n\n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Bio\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Dr Elizaveta A. Suturina (University of Bath) is a senior lecturer in Computational Chemistry at the University of Bath. Her research combines computational and experimental approaches to reveal key structural modifications that enhance magnetic properties in cobalt(II) complexes.She currently leads a project developing a Python toolkit for ab initio-assisted analysis of paramagnetic NMR of metal complexes\, which has inspired further research extending these approaches across different chemical systems. \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Register for this webinar\nRegister for this webinar directly through zoom:https://us06web.zoom.us/webinar/register/WN_ws-354zrRTGV6faNNmEUxg \n \n \n \n \n \n The PSDI team looks forward to seeing you at the webinar\, if you have any questions you can always get in contact with us. URL:https://www.psdi.ac.uk/event/new-resources-webinar-4/ LOCATION:Online\, Virtual Event\, Online CATEGORIES:Webinar END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20260716T100000 DTEND;TZID=Europe/London:20260716T160000 DTSTAMP:20260709T104031Z CREATED:20260430T113441Z LAST-MODIFIED:20260709T104031Z UID:37165-1784196000-1784217600@www.psdi.ac.uk SUMMARY:Transitioning from FAIR to AI Ready Data in the Physical Sciences: A PSDI & AIchemy Workshop DESCRIPTION:Event Details\n📅Date: Thursday\, 16 July\n🕘Time: 10:00 am – 4:00 pm\n📍Location: University of Southampton\, B100 Room 6009\, Highfield Campus\, Southampton\, SO17 1BJ\n \n \n \n \n \n About the Workshop\nIn recent years\, the physical sciences community has been generating increasingly large and complex datasets\, at a scale that is now beyond what can be fully explored or analysed by humans alone. As a result\, researchers are turning to AI and machine‑learning techniques\, which have matured significantly and offer powerful new ways to extract insight from data. However\, while the adoption of FAIR data principles has improved data sharing and reuse\, experience is showing that FAIR does not necessarily mean AI‑ready. Many datasets remain difficult to use effectively in AI and Machine Learning models.   \nThis interactive workshop has been co-created by the Physical Sciences Data Infrastructure (PSDI) and the AI in Chemistry Hub (AIchemy). It aims to bring together researchers\, data professional and infrastructure developers to facilitate knowledge exchange and explore what it truly means to be “AI Ready”. The workshop is comprised of invited presentations\, lightning talks from participants and interactive discussion sessions. The talks will share current practices\, highlighting successes and challenges\, and the discussion sessions will explore the practical approaches and tools for evaluating and improving AI readiness.   \nAudience\nThis in-person event is aimed at anyone interested in dataset standards\, curation\, and developing robust methods to assess the applicability and reliability of data for reuse. It will be particularly relevant for researchers and research software engineers working with data and AI/ML\, data stewards and research data managers\, infrastructure and platform developers\, and scientists interested in enabling future reuse of their datasets.  \nLightning Talks\n Applications for Lightning Talks have now closed. \n\nThe organising team is currently reviewing submissions and will notify successful applicants by 26 June 2026. \n\n  \nAgenda  \n\n10:00 – 10:30 Registration + coffee\n10:30 – 10:35 Housekeeping + Intro\n10:35 – 10:45 Introduction to PSDI\n10:45 – 10:55 Introduction to AIChemy\n10:55 – 11:10 Setting the Scene\n11:10 – 11:25 Coffee Break & Networking\n11:25 – 11:45 Aileen Day – What did PSDI learn when making physical sciences datasets AI ready?\n11:45 – 12:05 Matthew Partridge – Making a data collection AI Ready\n12:05 – 12:25 Nessa Carson – Building trustworthy\, reusable reaction data\n12:25 – 12:45 Otello Roscioni – Balancing FAIRness and Data Sovereignty n Computational Materials Science\n12:45 – 13:30 Networking Lunch\n13:30 – 14:20 Lightning Talks / Use Case Presentations  \n14:20 – 14:25 Introduce Discussions\n14:25 – 14:55 Discussion Sessions – part 1  \n14:55 – 15:10 Coffee Break & Networking\n15:10 – 15:40 Discussion Sessions – part 2\n15:40 – 16:00 Wrap Up\n\n\nEvent Travel\nThe University of Southampton is accessible via various different transport links \n\nTravelling by Train: Southampton Airport Parkway is the closest station\, but Highfield Campus is also close to St Denys and Southampton Central Station\n\n\nTravelling by Bus: Highfield Campus is on the bus route for all Unilink Busses\n\n\nTravelling by Car: Highfield Campus has very limited parking\, and unfortunately the usual short stay car park is temporarily closed.  You can find nearby parking at Hampton Car Park – please ensure you pay for your parking using the signs provided to avoid any unnecessary parking charges.\n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Bio\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Dr Aileen Day is currently working as Senior Data Engineer of Physical Sciences Data Infrastructure (PSDI) leading the development of its metadata. This involves applying best practices in designing the metadata schema\, development of tools and workflows to support metadata input\, update and validation\, integration with other PSDI services and providing support and guidance to PSDI contributors and users.  Throughout her career she has worked with one foot in science (Chemistry and Materials Science) and one foot in computing (computer modelling\, programming\, databases).  Aileen initially studied materials science at the University of Cambrige\, then completed a PhD in the chemistry department at University College London (computer modelling zeolites). She has been a Materials Information Consultant for Granta Design where she worked with customers to make databases of materials properties.  She also spent many years at the Royal Society of Chemistry\, developing RSC publications and ChemSpider and linking them to each other and other relevant resources. \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Dr Matthew Partridge is Senior Enterprise Fellow and Director of Outreach in the School of Chemistry and Chemical Engineering at the University of Southampton. His work focuses on physical chemistry data collections\, and on making these more accessible and useful for the wider chemistry community. He works within the Physical Sciences Data Infrastructure (PSDI)\, contributing to Alchemy projects including electronic lab notebook adoption in chemistry and making data AI-ready. He also helps develop and grow the School’s outreach activities\, bringing chemistry to as wide an audience as possible. \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Dr Nessa Carson received Master’s degrees in synthesis and catalysis from Oxford University and the University of Illinois at Urbana-Champaign. She started out as a synthetic chemist for AMRI\, then moved within the company to run the high-throughput automation facility for Eli Lilly in Windlesham\, working across discovery and process chemistry\, then in high-throughput reaction optimization at Pfizer and then Syngenta. Nessa moved to AstraZeneca in 2022 as Digital Champion\, focussing on digital transformation and making life easier for scientists\, and currently works in the Predictive Science\, Digital\, and Automation team. She was awarded the Salters’ Institute Centenary Award for early-career chemists with the potential to make an outstanding long-term contribution to industrial chemistry. \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Dr Otello Roscioni is a PhD-qualified computational chemist who has spent four years working as an Ontologist\, bringing rigorous scientific grounding to knowledge engineering. He made a key contribution to the release of the Elementary Multiperspective Material Ontology (EMMO)\, one of the most significant open ontologies in materials science and engineering. \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Registration Details\nPlease register for this event here\, please note spaces are limited. \n  \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n PSDI Project Shows How Physical Sciences Data Can Be Made Ready for AI\nPlease check out this recent article by Dr Matthew Partridge and Dr Aileen Day  \nPSDI Project Shows How Physical Sciences Data Can Be Made Ready for AI \n  URL:https://www.psdi.ac.uk/event/ai-ready-data/ LOCATION:University of Southampton\, Highfield Campus\, Southampton\, Hampshire\, SO17 1BJ\, United Kingdom CATEGORIES:Workshop ATTACH;FMTTYPE=image/png:https://www.psdi.ac.uk/wp-content/uploads/2026/04/Transitioning-from-FAIR-to-AI-Ready-data-in-the-Physical-Sciences-A-PSDI-AIchemy-Workshop-1.png END:VEVENT BEGIN:VEVENT DTSTART;VALUE=DATE:20260729 DTEND;VALUE=DATE:20260801 DTSTAMP:20260629T085516Z CREATED:20260518T131804Z LAST-MODIFIED:20260629T085516Z UID:37432-1785283200-1785542399@www.psdi.ac.uk SUMMARY:PSDI & Royce Materials Data Summit DESCRIPTION:📅 Dates: 29th -31st July 2026📍 Location: Nancy Rothwell Building\, University of Manchester\, Manchester\, M13 9PL🤝 Organised by: The Henry Royce Institute & the Physical Sciences Data Infrastructure \n \n \n \n \n \n Overview\nThe Henry Royce Institute and the Physical Sciences Data Infrastructure (PSDI) are pleased to announce the PSDI & Royce Materials Data Summit\, which will be held from 29th to 31st July 2026 at the University of Manchester. \nThis event aims to bring together professionals working on digitalisation in materials science\, giving them the opportunity to share their work\, learn about recent developments\, and build collaborations. \nTopics in scope for the event include\, but are not limited to\, the following (in the context of materials): \n\n\n\nData standards\, metadata quality\, ontologies\, and semantic interoperability\nDigital research tools\, including workflow automation frameworks and electronic laboratory notebooks\nCommunity databases and curated data collections\nData-driven applications of AI\nAutonomous laboratories and digital twins\n\n\n\nWe welcome participants from a wide range of backgrounds\, e.g. experimentalists\, computational scientists\, industry\, software engineers\, data engineers\, data stewards. \nFormat\nThe event will be split into two parts: \n1. The 29th July will be dedicated to hands‑on training sessions where participants will be given the chance to try bleeding-edge digital tools. This training day will run from 1100-1845. \n2. The 30th and 31st July will have the format of a traditional conference\, featuring invited talks from leaders in the field and a poster exhibition. Participants attending this part of the event will be invited to submit abstracts for the poster exhibition. The conference will run from 0900-1800 on 30th July\, and 0900-1730 on 31st July. Moreover\, we hope to provide a optional conference dinner on the evening of the 30th July (1925-2125 to be confirmed)\, and tours of the host institution’s laboratories during the conference days. \nParticipants can register for one or both parts of the event (see below for link). At registration participants can specify their interest in\, e.g. the conference dinner and lab tour. Note that this event will be free to attend\, but requires registration. The exception is the optional conference dinner\, which will have a cost to be determined. \nNote that this event is in-person only for participants. \nA detailed timetable for the event (both parts) will be published at PSDI & Royce Materials Data Summit (29th-31st July 2026): Timetable · STFC Indico. \n\nParticipate\n\n\n\n\n\nThe link to register to attend (one or both of the training day and conference) is PSDI & Royce Materials Data Summit (29th-31st July 2026): Registration · STFC Indico. At registration participants can express interest in the conference dinner and laboratory tours for the conference.\nTo submit poster abstracts the link is PSDI & Royce Materials Data Summit (29th-31st July 2026): Call for Abstracts · STFC Indico.\n\n\n\n\nMotivation\n\nThis event builds on the success of the 2025 PSDI Materials Community Workshop\, hosted at the Royce Institute\, which attracted strong interest from researchers across the UK and Europe. That workshop became a catalyst for ongoing cross‑community dialogue on digital approaches in materials research. \n\n\nWhile numerous specialised meetings exist – for example\, on computational simulation\, data curation\, AI\, semantic interoperability\, or experimental data analysis – these events typically focus on their own technical domain rather than on materials as a unifying theme. As a result\, communication across the materials community remains fragmented\, slowing the development of coherent\, multi‑aspect digitalisation strategies. \n\n\nConversely\, broad materials‑research conferences (such as the UK’s Materials Research Exchange) include digitalisation as one topic among many\, but their generalist audiences limit the depth and continuity of discussions around digital technologies. \n\n\n‘PSDI & Royce Materials Data Summit’ aims to close this gap by offering a dedicated and inclusive forum for a holistic\, multi‑faceted conversation about materials digitalisation. \nFurther information\n\n\nFor specific enquiries please contact: \n\n\n\n\n\nStavrina Dimosthenous (stavrina.dimosthenous@manchester.ac.uk)\nTom Underwood (tom.underwood@stfc.ac.uk).\n\n\n\n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n The call for abstracts is open\n \n \n \n \n \n You can submit an abstract for reviewing. \n \n \n \n \n \n \n \n Submit new abstract\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Registration\n \n \n \n \n \n Registration for this event is currently open. \n \n \n \n \n \n \n \n Register now \n \n \n \n \n \n 29th-31st July 2026 URL:https://www.psdi.ac.uk/event/psdi_royce_materials_data_summit/ LOCATION:University of Manchester CATEGORIES:Large Event ATTACH;FMTTYPE=image/jpeg:https://www.psdi.ac.uk/wp-content/uploads/2026/05/PSDIROYCEheader5-2048x1171-1.jpg END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/Paris:20260820T140000 DTEND;TZID=Europe/Paris:20260820T150000 DTSTAMP:20260722T135731Z CREATED:20260722T120309Z LAST-MODIFIED:20260722T135731Z UID:37674-1787234400-1787238000@www.psdi.ac.uk SUMMARY:Webinar: From Project to Platform: New Resources on PSDI – Session 5 DESCRIPTION:Registration link: https://us06web.zoom.us/webinar/register/WN_vaiecs9ETrKM3WsOV1EC1w \nPSDI is pleased to launch a new webinar series entitled “From Project to Platform: New Resources on PSDI”. This series aims to showcase the high-quality tools and resources developed through the funding call 2025\, introduce them to a broader community\, and foster engagement with relevant user groups.   \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \nAbstract\nKinetic mechanisms are essential for understanding\, modelling and optimising reacting systems\, yet they are often difficult to access\, reproduce and reuse. Mechanisms are frequently distributed across journal articles\, supplementary files and bespoke software formats\, with limited standardisation and incomplete documentation of species\, reactions\, thermodynamic data and provenance.  These barriers hinder reproducibility\, comparison between models and the development of reliable digital workflows in reaction engineering. \nThis webinar introduces ORKiM\, an open-access repository designed to support the publication\, curation and reuse of kinetic mechanisms. ORKiM provides a structured platform through which researchers can share mechanisms together with their associated metadata\, supporting transparency\, interoperability and long-term accessibility.  The repository aims to promote community-driven development of kinetic mechanisms and models and facilitate their integration with simulation\, mechanism-generation and microkinetic-analysis tools. \nThe webinar will present a case study on alkene oligomerisation in acidic zeolites\, illustrating how mechanistic information can be obtained\, organised\, validated and disseminated.  The case study highlights the complexity of reaction networks involving surface intermediates\, competing pathways and catalyst-specific effects\, and demonstrates how an openly accessible\, well-documented mechanism can support reproducibility\, model comparison and further development by the wider catalysis and reaction-engineering communities. \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Biography\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Sergio Vernuccio is an Associate Professor in the School of Chemistry and Chemical Engineering at the University of Southampton.  His research activity employs a synergistic combination of computational and experimental approaches to unravel the kinetics of complex reacting systems for sustainable development\, including catalytic processes\, photochemical transformations\, thermal decompositions. \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Register for this webinar\nRegister for this webinar directly through zoom:https://us06web.zoom.us/webinar/register/WN_vaiecs9ETrKM3WsOV1EC1w \n \n \n \n \n \n The PSDI team looks forward to seeing you at the webinar\, if you have any questions you can always get in contact with us. URL:https://www.psdi.ac.uk/event/new-resources-webinar-5/ LOCATION:Online\, Virtual Event\, Online CATEGORIES:Webinar END:VEVENT BEGIN:VEVENT DTSTART;TZID=Atlantic/Azores:20261022T140000 DTEND;TZID=Atlantic/Azores:20261022T150000 DTSTAMP:20260813T123023Z CREATED:20260807T133320Z LAST-MODIFIED:20260813T123023Z UID:37802-1792677600-1792681200@www.psdi.ac.uk SUMMARY:Webinar: From Project to Platform: New Resources on PSDI – Session 6 DESCRIPTION:Registration link: https://us06web.zoom.us/webinar/register/WN_6Y8kFYYFQyOv5i5J9Qxx_A \nPSDI is pleased to launch a new webinar series entitled “From Project to Platform: New Resources on PSDI”. This series aims to showcase the high-quality tools and resources developed through the funding call 2025\, introduce them to a broader community\, and foster engagement with relevant user groups.   \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Abstract\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n TopoStats and AFMDB – an open source toolkit for the analysis and sharing of Atomic Force Microscopy datasets.\n \n \n \n \n \n Challenge\n \n \n \n \n \n \n\n\nAFM generates rich multimodal nanoscale data without the need for labelling or vacuum environments.\nQuantitative analysis has historically been limited by manual\, non-standardised\, and difficult-to-reproduce workflows.\nLimited availability of automated analytical tools and machine learning integration has restricted large-scale\, data-driven AFM research.\n\n\n\n \n \n \n \n \n Approach\n \n \n \n \n \n \n\n\nAFM Reader\n\nFAIR open-source utility for standardised access to AFM datasets across multiple instrument formats.\nSimplifies data loading and improves interoperability between datasets.\n\n\nTopoStats\n\nFAIR open-source Python pipeline for data cleaning\, processing\, feature identification\, and instance segmentation.\nSupports automated batch analysis\, enabling robust and repeatable quantitative measurements.\n\n\nAFMDB\n\nOpen repository linking raw AFM files (.spm\, .jpk\, .asd\, .ibw\, etc.) with processed outputs.\nPromotes open data practices and long-term reuse of AFM datasets.\n\n\n\n\n\n \n \n \n \n \n Innovation\n \n \n \n \n \n \n\n\nEnables scalable\, fully quantitative\, and reproducible AFM data analysis through an integrated open-source ecosystem.\nCombines data access\, automated image analysis\, and data management within a FAIR framework.\nCreates a growing repository of curated AFM datasets that:\n\nfacilitates data sharing and community benchmarking;\nsupports the training and validation of machine learning and deep learning models;\naccelerates the development of next-generation AI-enabled AFM analysis tools.\n\n\n\n\n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Dr Thomas Catley is a Research Associate in Single Molecule Microscopy and DNA Biophysics at the University of Sheffield. His research uses experimental and computational approaches to understand the structure and dynamics of DNA-protein interactions. Tom is currently leading a collaboration with PSDI to develop TopoStats capabilities for materials science applications\, alongside AFMDB. \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n Register for this webinar\nRegister for this webinar directly through zoom:https://us06web.zoom.us/webinar/register/WN_6Y8kFYYFQyOv5i5J9Qxx_A \n \n \n \n \n \n The PSDI team looks forward to seeing you at the webinar\, if you have any questions you can always get in contact with us. URL:https://www.psdi.ac.uk/event/new-resources-webinar-6/ LOCATION:Online\, Virtual Event\, Online CATEGORIES:Webinar END:VEVENT BEGIN:VEVENT DTSTART;VALUE=DATE:20261102 DTEND;VALUE=DATE:20261107 DTSTAMP:20260603T142225Z CREATED:20260603T133859Z LAST-MODIFIED:20260603T142225Z UID:37596-1793577600-1794009599@www.psdi.ac.uk SUMMARY:Workshop: 5th Ontologies4Chem – Limburg\, Germany DESCRIPTION:📣 SAVE-THE-DATE ANNOUNCEMENT \n5th Ontologies4Chem Workshop \nThe next iteration of Ontologies4Chem is in planning with our team of collaborators. \n\n📅 Dates: November 2–6\, 2026📚 Workshop core program: November 3–5\, 2026📍 Location: Domhotel Limburg Grabenstraße 57\, Limburg\, Germany \n\n \n \n \n \n \n Organisers\n\n\n\nTIB\, Beilstein-Institut\, NFDI4Chem\, NFDI4Cat & PSDI \n\n\n\n \n \n \n \n \n \n \n \n \n \n \n \n\nOverview\n\nFollowing the positive experience of last year’s workshop\, we aim to continue fostering open discussions\, hands-on collaboration\, and community-driven progress in chemical ontologies and semantic infrastructure. \n\n\nTo help us shape the program according to the needs and interests of the community\, we would greatly appreciate your feedback. In particular\, we would be interested to hear: \n\n\n\n\n\n\nWhich topics\, discussions\, or breakout sessions from the 2025 workshop you would like to see continued or deepened\nAny specific ontology-related challenges\, use cases\, or infrastructure topics you would like to address\nSuggestions for formats\, discussion themes\, or collaborative sessions\n\n\n\n\n\n\nYour input will directly help us design a workshop program that reflects the priorities and interests of the Ontologies4Chem community. Please send your ideas and suggestions to ontologies@nfdi4chem.de. \n\n\nFurther details\, including registration information and the preliminary program\, will follow in the coming months. You can also check out the nfdi4chem event webpage: https://nfdi4chem.de/event/5th-ontologies4chem-workshop/. \n\n\nWe very much hope to welcome you again in Limburg in November 2026. \nBest regards\,the Ontologies4Chem Workshop Organization Team URL:https://www.psdi.ac.uk/event/5th-ontologies4chem-workshop/ LOCATION:Dom Hotel Limburg\, Limburg\, Germany CATEGORIES:Workshop END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20261125T120000 DTEND;TZID=Europe/London:20261126T153000 DTSTAMP:20260728T171450Z CREATED:20260727T132602Z LAST-MODIFIED:20260728T171450Z UID:37663-1795608000-1795707000@www.psdi.ac.uk SUMMARY:PSDI Showcase 2026 DESCRIPTION:Save the Date for our Showcase event!\n👉Register your interest now!  \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n 🗓 Date: 25-26 November 2026 📍Venue: Leonardo Royal Hotel Southampton Grand Harbour\, West Quay Road\, Southampton SO15 1AG 🕘 Time: 12:00 (Day 1) – 15:30 (Day 2)💵 Cost: Nominal fee to be charged (~£50) \n \n \n \n \n \n About the Event\nJoin us for the second Physical Sciences Data Infrastructure (PSDI) Showcase\, taking place in Southampton on 25-26 November 2026. This two-day event will bring together researchers\, technical specialists\, data professionals\, infrastructure providers\, funders and policymakers with an interest in research data\, digital infrastructure\, AI and machine learning\, open science\, and data-intensive physical sciences research. \nThe Showcase will provide an opportunity to explore the latest PSDI developments\, discover new tools\, services and datasets\, share experiences across the community\, and contribute to discussions that will help shape the future direction of PSDI. \nWhether you are already engaged with PSDI or are interested in learning more about how digital research infrastructure can support physical sciences research\, this event offers an opportunity to connect with colleagues from across the UK\, exchange ideas and explore opportunities for collaboration. \n \n \n \n \n \n Who Should Attend?\nThe Showcase is intended for anyone with an interest in data-enabled physical sciences research\, including: \n\nResearchers\, academics and research group leaders\nResearch software engineers and technical specialists\nData stewards and data managers\nInfrastructure and platform providers\nLibrarians and research support professionals\nFunders\, policymakers and strategy leads\nIndustry partners interested in data-intensive research and innovation\n\n \n \n \n \n \n Why Attend? \nResearch is becoming more data-intensive\, collaborative\, and open which brings new opportunities and new challenges.  This Showcase is your opportunity to:  \n\nSee PSDI in action – discover PSDI resources to support research\nBuild your network – connect with like-minded researchers\, collaborators and infrastructure providers across the UK \nContribute your perspective – help shape the direction of PSDI’s future resources \nTake practical knowledge back to your team – and accelerate your next data-intensive project\n\n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n \nWe look forward to welcoming you to Southampton as we bring together the UK’s physical sciences community to explore\, share and shape the future of research data infrastructure. \nRegistration details and programme updates will be announced in due course. In the meantime\, please register your interest and join the PSDI mailing list to stay informed. \n \n Revisit PSDI Showcase 2025 URL:https://www.psdi.ac.uk/event/showcase-2026/ LOCATION:Leonardo Royal Hotel Southampton Grand Harbour\, West Quay Rd\, Southampton\, Hampshire\, SO15 1AG\, United Kingdom CATEGORIES:Large Event ATTACH;FMTTYPE=image/png:https://www.psdi.ac.uk/wp-content/uploads/2026/07/Showcase-2026-website-banner.png END:VEVENT END:VCALENDAR