NMR Web Apps

Some small applications made using Streamlit and deployed with Streamlit Community Cloud.

Running the scripts online

Just click on the link beside the script. It takes a while for the initial run as the service needs to wake up. As I am using free service, the apps go to sleep when not used for sometime. Once it starts, everything should be fast.

Running the scripts offline on a computer

Cloning the repository / Downloading codes

1. On your computer install git. For windows download it from the Git for Windows. It is also available on CEA Centre Logiciel.

2. On the git terminal, called Git Bash, clone with the command:

git clone https://github.com/subhradip-paul/nmr_webapps.git

3. Now you will have a directory called nmr_webapps

4. Navigate to the src folder.

Preparing Requirements

5. Assuming that you have Python installed in your computer, write:

pip install streamlit

or run:

pip install -r requirements.txt

and then run the code using

streamlit run homepage.py

It will start a local server and the scripts will run from there.

Summary of scripts

Dipolar Coupling Calculator dipole_calculator.py

The script reads the NMR properties of a nucleus from a .csv file and calculates the dipolar coupling based on the input distance in Angstrom. Alternatively it can also calculate the distance if the user inputs the dipolar coupling.

Temperature Calculator temp_from_KBr.py

The script calculates the temperature of a sample, based on the relaxation time of $^79$Br in KBr. More details are in the app.

Inadequate Efficiency inadequate_efficiency.py

The script calculates the inadequate efficiency based on the relaxation time ($T'_2$) and the J-coupling between the nuclei under observation.

DNP Sample Prep dnp_sample_prep.py

The scripts helps to calculate the weight of the biradical for a needed concentration where the user knows the volume needed, or calculate the volume of solution for a given weight.

Maximum sensitivity max_sensitivity_fromt1.py

The code gives the recycle delay at which you can ontain the maximum sensitivity. It calculates the build up of the signal as a function of the relaxation time, and then calculates the differential of it. The relaxation modules supported are monoexponential, biexponential, and stretched expoenetial.

NMR Properties nmr_properties.py

The script gives you the properties of a nuclei and its isotopes, based on the user selection.