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Comparative dataset of experimental and computational attributes of UV/vis absorption spectra.
- Source :
- Scientific Data; 12/5/2019, Vol. 6 Issue 1, pN.PAG-N.PAG, 1p
- Publication Year :
- 2019
-
Abstract
- The ability to auto-generate databases of optical properties holds great prospects in data-driven materials discovery for optoelectronic applications. We present a cognate set of experimental and computational data that describes key features of optical absorption spectra. This includes an auto-generated database of 18,309 records of experimentally determined UV/vis absorption maxima, λ<subscript>max</subscript>, and associated extinction coefficients, ϵ, where present. This database was produced using the text-mining toolkit, ChemDataExtractor, on 402,034 scientific documents. High-throughput electronic-structure calculations using fast (simplified Tamm-Dancoff approach) and traditional (time-dependent) density functional theory were executed to predict λ<subscript>max</subscript> and oscillation strengths, f (related to ϵ) for a subset of validated compounds. Paired quantities of these computational and experimental data show strong correlations in λ<subscript>max</subscript>, f and ϵ, laying the path for reliable in silico calculations of additional optical properties. The total dataset of 8,488 unique compounds and a subset of 5,380 compounds with experimental and computational data, are available in MongoDB, CSV and JSON formats. These can be queried using Python, R, Java, and MATLAB, for data-driven optoelectronic materials discovery. Measurement(s) ultraviolet–visible spectrum • absorption wavelength • extinction coefficient Technology Type(s) digital curation Machine-accessible metadata file describing the reported data: 10.6084/m9.figshare.10304897 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20524463
- Volume :
- 6
- Issue :
- 1
- Database :
- Complementary Index
- Journal :
- Scientific Data
- Publication Type :
- Academic Journal
- Accession number :
- 140159690
- Full Text :
- https://doi.org/10.1038/s41597-019-0306-0