gomesgroup/prism

# PRISM: Parallelized Reaction-rates via Indicator Spectrometry using Machine-vision
📄 [**Paper**] | 💻 [**Code**](https://github.com/gomesgroup/PRISM/tree/main)

This repository contains XYZ structures of the quantum mechanical (QM) calculations and experimental data for amide coupling reactions.

## Contents

- **QM Calculations**: Optimized molecular geometries (XYZ files) and computational data for reaction mechanisms, transition states, and intermediates.
- **Experimental Data**: Reaction rates, 3D reactor designs, NMR spectra, and image analysis results from PRISM experiments studying amide coupling reactions.

## Data Description

The `qm_calculations/` directory contains the optimized structures used to study amide bond formation mechanisms, including:
- Full reaction mechanism pathways
- Hammett analysis structures

The `experimental_data/` directory contains tar files with reaction rates and substrate scope data, including:
- `3D print files for reactor.tar`: 3D printing files for the custom reactor setup
- `Rates and Rate Plot Points Datasets.tar`: Experimental reaction rate measurements and plot data
- `Example_Experiments.tar`: Representative experimental runs and raw data
- `Final_Amide_Image_Analysis_Data.tar`: Image analysis results from PRISM experiments
- `Amide_Project_NMRs.tar`: NMR spectroscopy data for product characterization

## Citation

If you use this data, please cite:

```bibtex
@article{baumer-gallegos2025prism,
title={Democratizing Reaction Kinetics through Machine Vision and Learning},
author={Baumer, Mitchell; Gallegos, Liliana C.; Anstine, Dylan M.; Kubaney, Andrew; Regio, Jose Emilio A.; Isayev, Olexander; Bernhard, Stefan; Gomes, Gabe},
journal={In preparation},
year={2025},
note={Data available at: https://huggingface.co/datasets/gomesgroup/prism. ML Code available at: https://github.com/gomesgroup/PRISM}
}
```