H-NMR Solver: From Spectra to Molecular Structure

Inspiration

What it does

This project takes HNMR spectra from instruments and analyzes the data to construct the molecule that would result in that spectrum allowing chemists to solve structures faster than ever!

How we built it

We used recursive backtracking with python to generate a graph-based representation of the molecule to satisfy the constraints from the HNMR spectrum.

Challenges we ran into

Converting the dictionary output into a chemical formula was difficult.

Accomplishments that we're proud of

We used recursive backtracking to generate possible solutions.

What we learned

Solving HNMR spectra is very challenging when approached linearly through programming.

What's next for H-NMR Solver: From Spectra to Molecular Structure

Solving for more complex structures (aromatic compounds, highly symmetric structures, larger structures) and increasing the efficiency of the solving algorithm.

Built With

• python
• smiles
• tkinter