ResRamQt App Introduction
The ResRamQt is a PyQt6-based graphical user interface (GUI) application that enables users to load and visualize resonance Raman Spectra. The app features simulation and fit of the Raman excitation profiles with respect to displacement of each vibration mode. The output file will include solvent reorganization energy, internal reorganization energy and total reorganization energy based on the displacement values from the best fit. The sample dataset is included as 'abs_exp.dat', 'deltas.dat', 'freqs.dat', 'inp.txt' ,and 'profs_exp.dat'.
Key Features
- Load experimental resonance Raman data from a folder
- Visualize the data in a table and plot
- Modify diaplcement values and see the changes in excitation profile instantly
- Fit the data using methods available in the 'lmfit' package
- Save the output data to a folder
Installation
- Install Python 3.10 - 3.12.
- Clone the repository:
git clone https://github.com/Alchemist-Aloha/ResRamQt.git- Install the requirements:
pip3 install -r requirements.txt- Run ResRamQt.py
Python ResRamQt.py