Create a directory to store the repo in by running the following command from your desktop (or wherever you want to store the code)
mkdir IRMS
cd IRMS/
To clone the repo run the following from the command line in the
git clone https://github.com/MDunitz/isotope_ratio_mass_spec.git
Create a virtual env
python3 -m venv env
Activate the virtual env
source env/bin/activate
Install the required dependencies
pip install -r isotope_ratio_mass_spec/requirements.txt
cd into the directory and activate your virtual env
cd IRMS
source env/bin/activate
cd isotope_ratio_mass_spec
To label data (assuming the given data is an excel file that meets the expected spec) run the following command
python3 -m cli analyze_ms_data PATH_TO_XSLX_DATA_FILE OUTPUT_FILE_NAME
To visualize the labled data open the explore_data jupyter notebook under scripts and