Library: Finding and reusing research datasets: Chemistry

Finding published research datasets for chemistry research

The majority of data archives for chemistry datasets are specifically for structural data, whereas datasets underpinning publications currently tend to be published either in the interdisciplinary data archives (particularly Dryad or figshare), or as supplemental material to journal articles.

The list of structural databases provided in this guide are those that are recommended by major UK funding bodies or by journal publishers. You can search re3data or FAIRSharing for a full list of research data archives publishing chemistry datasets.

University of Bath Library Subject Homepages

Crystallography

Cambridge Structural Database
Web access to the Cambridge Structural Database, with access to over 900,000 organic and organometallic crystal structures.
Inorganic Crystal Structure Database (ICSD)
Crystal structures of approximately 160,000 inorganic compounds.
Crystallography Open Database (COD)
Open access collection of crystal structures of organic, inorganic, metallorganic and minerals excluding biopolymers.
eCrystals
Archive for crystal structures generated by the Southampton Chemical Crystallography Group and the EPSRC UK National Crystallography Service.
Electron Microscopy Data Bank (EMDB)
Electron microscopy density maps of macromolecular complexes and subcelluar structures covering single-particle analysis, electronic tomography and electron crystallography.

Royal Society of Chemistry data publication guidance

The Royal Society of Chemistry has published recommendations for the use of data archives for data underpinning publications within their journals. Their recommended archives are listed below.

Additional data

PubChem
Access to three databases: PubChem BioAssay, PubChem Compound and PubChem Substance.
ChemSpider
Chemical structure database with access to over 67 millon structures from over 400 data sources.
University of Bath Research Data Archive
Institutional data archive for the University of Bath. Free to use for all University of Bath researchers.
Dryad repository
General data repository used mainly for life sciences data.
figshare
General data repository for a wide range of research outputs including datasets.

Crystallography, structural and sequence data

Cambridge Crystollographic Data Centre
A repository of experimentally determined organic and metal-organic crystal structures.
WorldWide Protein Data Bank
The data contained in the archive include atomic coordinates, crystallographic structure factors and NMR experimental data.

Structural databases

The Binding Database
Database of measured binding affinities, focusing chiefly on the interactions of proteins considered to be candidate drug-targets with ligands that are small, drug-like molecules.
Biological Magnetic Resonance Data Bank (BMRB)
BioMagResBank repository for NMR results from peptides, proteins and nucleic acids.
Coherent X-Ray Imaging Data Bank (CXIDB)
Access international data from coherent x-ray imaging (CXI) experiments.
Electron Microscopy Data Bank (EMDB)
Electron microscopy density maps of macromolecular complexes and subcelluar structures covering single-particle analysis, electronic tomography and electron crystallography.