README.md

PRISM: Parallelized Reaction-rates via Indicator Spectrometry using Machine-vision

📄 [Paper] | 💻 Code

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:

@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}
}