ei_spectra_predictions

This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".

For details on how to run the spectra prediction workflow, see this README.

Overview

• The analysis folder contains all resources related to the figures and tables presented in the paper.
• The codes folder contains the scripts for the actual workflow to predict spectra with QCxMS using an HPC.
• The templates folder contains the templates which are required by the scripts to create the input files for the workflow.
• The data contains the simulated spectra as well as the input structures in SDF format.

Acknowledgements

This work is supported by Research Infrastructure RECETOX RI (No LM2018121) financed by the Ministry of Education, Youth and Sports, and Operational Programme Research, Development and Innovation - project CETOCOEN EXCELLENCE (No CZ.02.1.01/0.0/0.0/17_043/0009632).