Services

PSDI Community Data Collections is a collaborative, subject-focused research data repository within the Physical Sciences Data Infrastructure (PSDI). It provides openly accessible datasets, currently serving the BioSim and Data to Knowledge communities, to facilitate the publication, sharing, discovery, and reuse of valuable data. The repository adheres to FAIR principles by implementing a comprehensive metadata schema that incorporates both standard properties and custom fields tailored to scientific needs. Metadata and full datasets are freely available to all users, and plans are in place to expand PSDI Community Data Collections by including additional relevant scientific communities in the future.

The PSDI Cross Data Search service enables users to search for data across data sources provided by PSDI and other relevant data sources from the wider community using our online interface. The service provides a number of different ways to perform a search, for example searching substances by chemical formula, name, or number of elements, with the option to refine searches using a periodic table interface. Specialised searches can also be performed for molecules using molecular structures, crystalline forms, or specific symmetry or periodicity characteristics. There is also an advanced search option, enabling custom queries to be constructed for users who know which fields in the data sources they want to search. The search results provide both a summary of the data and links to the source of the data. Although the majority of data sources are completely open, authentication may be required for some data sources.

The PSDI Data Conversion Service is your one stop shop for file format conversion. This online service enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. Users can explore possible conversions, identify compatible formats for their data, and access details about the available converters that have been tested and ranked using comprehensive quality measures. While many conversions can be handled directly through the service, users will be guided to external tools for conversions not supported within the platform.

The majority of laboratories and research groups have stacks of paper notebooks filled with valuable data that is difficult and time-consuming to access and use. Data Revival is an AI-driven service that can seamlessly convert your handwritten lab book pages into machine-readable data, unlocking the potential of your chemistry data. Operating with a high degree of accuracy, Data Revival creates relational links across your chemical data and enables users to run semantic searches across potentially millions of data points, including complex chemical structures. PSDI offers users the chance to experience Data Revival's capabilities firsthand.

A range of interactive, self-paced learning modules provided by PSDI.

The PSDI Knowledge Base serves as a comprehensive resource for physical scientists and research support staff, offering guidance on a variety of themes related to research data, PSDI technologies and related resources. It also provides centralized access to a variety of training and learning, including self-paced courses, tutorials, webinar recordings, and in-person sessions such as workshops and summer schools. Additionally, the Knowledge Base offers technical support resources, including FAQs to address common challenges, guidance on how to contact us, and how to raise a support request if you can't find an answer to your question.

The data of the community portal is accessible programmatically through custom web services (API calls). Each entity can respond to call with JSON data which can be used to create custom views or feed third party applications. For example, the UK catalysis hub uses a web service that delivers filtered bibliographic lists of publications, is used to populate the publications pages on its website and to generate custom reports. We can assist in developing tailored services to meet specific community requirements.

The deployed Thematic Portal for the UK Catalysis Hub (CDI) offers summary reports on publications and research impact within this important scientific domain. It provides insights into publications, authors, institutions, top researchers, countries, and themes, while tracking changes over time to identify research trends. This use case illustrates how thematic portals can showcase research productivity, emphasize emerging trends, and simplify access to supporting data.

MagresView provides an online interface for the Collaborative Computational Project for NMR Crystallography (CCP-NC). This visualisation tool enables crystal structure and NMR tensor visualisation from .magres files. SSNMR parameters like magnetic shielding and electric field gradient can be displayed as scaled ellipsoids super-imposed on the crystal structure for visualisation.

Web front end to access the Collaborative Computational Project for NMR Crystallography (CCP-NC) MAGRES database. The database can be used to search for MAGRES files by DOI, Magnetic shielding, Electric Field Gradient Vzz, Chemical name, Form, Unit cell formula, Molecular formula, MRD reference number, External database reference and/or License. Users who have logged into the database using the ORCID ID can also deposit their own MAGRES files.

ELNFinder, a resource actively supported by PSDI, assists researchers and staff from research institutions to select the most suitable Electronic Lab Notebook (ELN) software for their needs. Users can easily filter the extensive list of ELNs by key criteria such as import/export capabilities, search functionality, delivery model, data storage, and pricing options. The filters are grouped into useful categories: General, Usability, Core Functions (used for daily work), Extended Functions (used for daily work), Compliance with Legal Requirements, and Integration into Research Data Management (RDM) and IT environments. Users can use these filters to generate a list of ELNs that match their specific requirements.

Galaxy is an open-source scientific workflow system designed to make research more accessible, reproducible and transparent. Galaxy manages the software tools and data associated with post-processing of large scale experimental and simulation data performed at national facilities. The Galaxy API enables users to programmatic access to the Galaxy platform enabling users to automate tasks and carry out more complex actions than are possible using the web interface. More information about how to use the Galaxy API and the available endpoints by following the link to the documentation.

Post-processing experimental and simulation data from large-scale experiments conducted at national facilities requires integrating diverse software tools from various domains into cohesive workflows. Although these workflows can be highly complex, the software tools and data associated with them can be effectively managed using the open-source, web-based Galaxy Workflow Management System. Designed for FAIR data analysis, Galaxy enables users to run code in interactive environments, share and publish results, workflows, and visualisations, and ensure reproducibility by capturing and packaging the data, metadata, and provenance models essential for replicating and understanding their analyses. Use cases are provided for muon science and catalysis experiments, with plans to expand to other large-scale experiments.