# NMR Web Apps

## 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](https://gitforwindows.org/). 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](https://nmrwebapps-dipolecalculator.streamlit.app/)

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](https://nmrwebapps-tempkbr.streamlit.app/)

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](https://nmrwebapps-inadequate.streamlit.app/)

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](https://nmrwebapps-dnpsampleprep.streamlit.app/)

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](https://nmrwebapps-maxsensitivity.streamlit.app/)

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](https://nmrwebapps-nmrproperties.streamlit.app/)

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


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