Published July 24, 2024
| Version v1
Dataset
Open
Galaxy Histories with in silico mass spectra of Mirex, Ethylene, Benzophenone and Enilconazole predicted via QCxMS
Authors/Creators
- 1. Research Centre for Toxic Compounds in the Environment
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2.
RECETOX
Description
Galaxy histories containing spectra predicted using the QCxMS software. The molecules are Mirex, Ethylene, Benzophenone and Enilconazole. Calculations have been carried our using Galaxy and histories exported as ROCrates.
Files
QCxMS-Benzophenone.rocrate.zip
Additional details
Related works
- Is derived from
- Software: 10.5281/zenodo.4471245 (DOI)
- Workflow: 10.48546/workflowhub.workflow.897.1 (DOI)
- Is published in
- Journal article: 10.46471/gigabyte.160 (DOI)