Introduction
The PSDI Cross Data Search service allows users to efficiently search for data across both PSDI’s resources and other relevant sources within the broader community through its online interface. The service is designed to address the growing need for efficient data discovery and integration in the physical sciences. It enables researchers to locate and access high-quality reference data from both commercial and open sources, bridging gaps between experimental and computational data infrastructures.
Challenges and Impact
The PSDI Cross Data Search Service is essential because physical sciences research often involves diverse datasets that vary in format, scale, and origin, making it challenging to combine and analyze them effectively. By providing a unified platform allowing users to search multiple databases in a single query, the service simplifies the process of finding, accessing, and integrating data from multiple sources. The service provides a search interface to over 30 different data sources and enables substance, publication, and chemical availability data to be searched using a variety of methods. This PSDI Cross Data Search Service is vital for advancing the physical sciences into a fully connected and digitally enabled discipline, fostering collaboration and accelerating innovation across research domains.
PSDI Cross Data Search Service Highlights
Data Sources
The Cross Data Search service enables our users to search using a variety of criteria across over 30 different data sources, including:
- Cambridge Structural Database (CSD): A comprehensive repository of validated 3D structural data for small organic and metal-organic molecules, derived from X-ray and neutron diffraction analyses, widely used in fields like drug discovery, materials science, and cheminformatics.
- Propersea (Property Prediction): An online resource for predicting molecular and physicochemical properties of small molecules, such as melting point, boiling point, and solubility. It uses advanced algorithms, including machine learning, to provide reliable predictions.
- Chemical Availability Search (ChASe): A tool for sourcing and comparing chemicals from various suppliers. It allows searches by substance name, identifiers, or structure, providing detailed information on pricing, purity, and availability.
- Chemotion: An open-access platform for storing and sharing chemical data, including molecules, reactions, and datasets from the community.
- STFC Open Data: A digital archive managed by the Science and Technology Facilities Council (STFC), offering access to research data produced by STFC staff.
- Optimade providers: The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperable by developing a specification for a common REST API. This resource theme contains data providers that make their data available via an Optimade endpoint and are thus searchable via PSDI Cross Data Search.
A full list and details of the different data sources that are accessible to the service can be found in Data Sources for PSDI Cross Data Search and details of the OPTIMADE consortium members can be found in Optimade Data Providers. Not all of the data sources provided by PSDI are currently available in the Cross Data Search service. See Data Sources in our What We Provide page for a full list of what we offer.
Cross Data Search Interface
The PSDI Cross Data Search Service offers a number of different kinds of searches to facilitate finding different kinds of data and information from the data sources that we provide:
- Searching for a Substance: You can search for a substance by using a chemical formula; by the elemental composition by selecting elements from a periodic table and configuring their ratios; crystals can be searched for using their periodicity and symmetry, and their cell parameters; molecules can be searched by drawing a molecule and using InChI or SMILES chemical identifiers; and they can also be searched for some data sources using a linked publication.
- Publication Reference: This search can be used to search for data linked to specific publications from those data sources that provide this information.
- Chemical Availability: You can search the Chemical Availability Search (ChASe) database to source and compare commercially available chemicals using including pricing and supplier information for over 250,000 unique chemicals from many UK suppliers.
- Advanced search: This search allows you to construct custom queries using Optimade’s filter language syntax that allows you to build complex queries to target specific fields within the data sources.
For each of the search types you can search all the applicable data sources or select some to target your search in more detail.
Explore the PSDI Cross Data Search Service at data-search.psdi.ac.uk or learn how to search using the service at Using PSDI Cross Data Search on the PSDI Knowledge Base.