Published May 12, 2023
| Version version 1.0.0
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Leveraging Infrared Spectroscopy for Automated Structure Elucidation
Description
This repository contains the scripts, data and models for the paper: "Leveraging Infrared Spectroscopy for Automated Structure Elucidation" (available on ChemRxiv, see also the associated GitHub repository).
The best trained model is provided in the model folder and the IR spectra generated using Molecular Dynamics can be found in the data folder as a pickled DataFrame.
The data is provided under the CDLA-Sharing-1.0 license.
Files
IRtoMol.zip
Files
(9.4 GB)
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md5:a21bec2d4843d75583352b6a4a0c09dd
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Additional details
Related works
- Is supplement to
- Software: https://github.com/rxn4chemistry/rxn-ir-to-structure (URL)
Funding
- Swiss National Science Foundation
- NCCR Catalysis (phase I) 51NF40_180544