| # 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} | |
| } | |
| ``` | |