add readme description

README.md

@@ -5,20 +5,20 @@ This repository contains XYZ structures of the quantum mechanical (QM) calculati
 ## Contents
 
 - **QM Calculations**: Optimized molecular geometries (XYZ files) and computational data for reaction mechanisms, transition states, and intermediates.
-- **Experimental Data**: 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
+- **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 were performed to study amide bond formation mechanisms, including:
+The `qm_calculations/` directory contains the optimized structures used to study amide bond formation mechanisms, including:
 - Full reaction mechanism pathways
 - Hammett analysis structures
 
-This experimental dataset includes...
+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