Data Sources for PSDI Cross Data Search

The CSD is the world's largest curated database of real-world, small molecule organic and metal-organic crystal structures. All data are reviewed and annotated by expert scientists to enable easy retrieval and subsequent reuse in a range of contexts. The CSD can be used to guide molecular and materials design by comparing features of new molecules and materials against what has been experimentally observed to identify areas of risk or strategies for optimisation. The CSD can be searched via the PSDI Cross Data Search service allowing results to be combined with other data sources to generate novel insights to guide the design of new molecules and materials.

The database model for the CDI underpins the knowledge graph of a research community, linking research products (publications, data) and entities (researchers, institutions). It enables data discovery, showcases collaborations, and provides insights into research output. While centred on Published Works, Researchers, Institutions, Research Themes, and Data Objects, it can be extended to support domain-specific data (e.g., chemical entities, materials, analysis methods) tailored to the needs of different communities.

The Chemical Availability Search helps researchers find and compare chemicals from various suppliers for their projects. It saves time and resources by identifying readily available compounds, budget-friendly options, or alternatives. Users can search by drawing a molecule or entering a compound name through the PSDI Cross Data Search service. The tool provides details for over 250,000 chemicals from UK suppliers, including product name, supplier, country, quantity, price, unit price, catalogue number, and a link to the supplier's website. Disclaimer - this data source relies on chemical supplier data, and PSDI is not responsible for its accuracy.

This dataset is derived from the National Institute of Standards and Technology (NIST) publication, "Critical Micelle Concentrations of Aqueous Surfactant Systems" (http://doi.org/10.6028/NBS.NSRDS.36). The data was extracted using the AI-driven Data Revival service (http://www.data-revival.com/), then manually enhanced by adding SMILES strings, and finally reprocessed by Data Revival to be fully converted into a machine-readable format for improved accessibility and interoperability.

Propersea predicts a wide range of molecular and physicochemical properties for small molecules, such as melting and boiling points, density, solubility, polarizability, and more. Propersea can also predict IUPAC names using a machine learning model developed by the PSDS team. It employs various algorithms, including RDKit, semi-empirical quantum methods, Bayesian regression trees, and transformer neural networks. Results include predicted values, confidence intervals (for Bayesian models), and comparisons to molecules in the training set. Propersea excels with organic compounds but performs less reliably with inorganics and organometallics, as indicated by lower reliability metrics. These property predictions play a vital role in physical sciences, helping researchers save time and resources while accelerating the development of innovative materials, reactions, treatments, and others. Disclaimer - Propersea contains calculated rather than experimental properties.

The Chemotion Repository is an open repository of well-structured and machine-readable chemical data created by the Karlsruhe Institute of Technology. The focus of the repository is synthetic and analytical chemistry data. It includes data pertaining to reactions, molecules and physical samples. Data in the repository is uploaded by the community, and is subject to peer review.

STFC Open Data includes data and software records from STFC's experimental facilities, such as the ISIS Neutron and Muon Source and the Central Laser Facility. This data source also features long-tail data shared by researchers in the STFC eData institutional repository. Any data or software record originating from STFC with a DOI is published in DataCite, which serves as the source for the "STFC Open Data" collection in PSDI.