A database of thermally activated delayed fluorescent molecules auto-generated from scientific literature with ChemDataExtractor

Huang, Dingyun; Cole, Jacqueline M.

doi:10.1038/s41597-023-02897-3

A database of thermally activated delayed fluorescent molecules auto-generated from scientific literature with ChemDataExtractor

Journal Article · Wed Jan 17 00:00:00 EST 2024 · Scientific Data

DOI:https://doi.org/10.1038/s41597-023-02897-3· OSTI ID:2469489

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Univ. of Cambridge (United Kingdom)
Univ. of Cambridge (United Kingdom); Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab., ISIS Neutron Source

A database of thermally activated delayed fluorescent (TADF) molecules was automatically generated from the scientific literature. It consists of 25,482 data records with an overall precision of 82%. Among these, 5,349 records have chemical names in the form of SMILES strings which are represented with 91% accuracy; these are grouped in a subsidiary database. Each data record contains one of the following four properties: maximum emission wavelength (λ_EM), photoluminescence quantum yield (PLQY), singlet-triplet energy splitting (ΔE_ST), and delayed lifetime (τ_D). The databases were created through text mining using ChemDataExtractor, a chemistry-aware natural-language-processing toolkit, which has been adapted for TADF research. The text-mined corpus consisted of 2,733 papers from the Royal Society of Chemistry and Elsevier. To the best of our knowledge, these databases are the first databases that have been auto-generated for TADF molecules from existing publications. The databases have been publicly released for experimental and computational applications in the TADF research field.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2469489

Journal Information:: Scientific Data, Journal Name: Scientific Data Journal Issue: 1 Vol. 11; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Auto-generated materials database of Curie and Néel temperatures via semi-supervised relationship extraction [Supplemental Data] Court, Callum James; Cole, Jacqueline M. figshare-Supplementary information for journal article at DOI: 10.1038/sdata.2018.111, 1 ZIP file (7.18 MB) https://doi.org/10.6084/m9.figshare.c.3954418.v1	dataset	June 2018

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A database of thermally activated delayed fluorescent molecules auto-generated from scientific literature with ChemDataExtractor

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