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ZENODO
Report . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Report . 2025
License: CC BY
Data sources: Datacite
ZENODO
Report . 2025
License: CC BY
Data sources: Datacite
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Physical Chemistry Properties Data Collection

Authors: Partridge, Matthew; Frey, Jeremy;

Physical Chemistry Properties Data Collection

Abstract

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. 

Related Organizations
Keywords

Solubility, melting point, psdi, Datasets as Topic, Miscibility, Boiling point, henrys law

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    popularity
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average