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} } ```# PRISM：采用机器视觉（Machine-vision）指示光谱法的并行反应速率计算 📄 [**论文**] | 💻 [**代码**](https://github.com/gomesgroup/PRISM/tree/main) 本仓库包含酰胺偶联反应的量子力学（quantum mechanical, QM）计算所需的XYZ结构文件，以及相关实验数据。 ## 数据集内容 - **量子力学计算**：用于反应机理、过渡态与中间体研究的优化分子几何构型（XYZ文件）及计算数据。 - **实验数据**：针对酰胺偶联反应开展的PRISM实验所得到的反应速率、三维反应器设计、核磁共振（nuclear magnetic resonance, NMR）谱图及图像分析结果。 ## 数据说明 `qm_calculations/` 目录包含用于研究酰胺键形成机理的优化分子构型，具体包括： - 完整反应机理路径 - 哈米特（Hammett）分析结构 `experimental_data/` 目录包含存储反应速率与底物范围数据的tar压缩包，具体包括： - `3D print files for reactor.tar`：定制反应器装置的3D打印文件 - `Rates and Rate Plot Points Datasets.tar`：实验测得的反应速率数值与绘图数据集 - `Example_Experiments.tar`：典型实验运行流程及原始数据 - `Final_Amide_Image_Analysis_Data.tar`：PRISM实验的图像分析结果 - `Amide_Project_NMRs.tar`：用于产物表征的核磁共振（NMR）谱图数据 ## 引用规范 若您使用本数据集，请引用以下文献： 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} }