Physical Chemistry Properties Data Collection

Constructing and aggregating data collections is a key underpinning service for research, powering discovery, understanding and prediction. However, the majority of data measured in practice does not get incorporated into any form of usable collection. This pathfinder explored and developed methods to build, store, manage and access collections for the different types of data, such as institutional data deposited by numerous groups into a single repository, facilities data collected at beam lines on a range of different types of samples, legacy data extracted from papers and proprietary digital sources, and orphaned data such as collections generated for a specific one-off purpose. Spectroscopy is a key technique in environmental, life and physical sciences providing not only characterisation of samples but also in-situ analysis of dynamic systems and will provide the testbed for much of this work. This work was conducted with the University of Cambridge and Imperial College and developed standards, based on IUPAC FAIRSpec, and infrastructure components to drive tools and processes to capture, manage, analyse and reuse spectroscopic data from across the sciences.

The data collection includes physical chemistry properties such as melting points, boiling points, aqueous solubility (LogS), Henry’s Law constants, and miscibility. All data types are defined in accordance with IUPAC Goldbook standards.