Development of Python-Based Program to Elucidate Structure from NMR Data

Abstract

This work aims to broaden the accessibility of structure determination using NMR data beyond chemistry experts. The objectives of this work include gathering comprehensive NMR data, developing an algorithm to analyze and compare the entered data with a reference database library, and programming the desired output in the form of a chemical structure. A Python-based program has been developed to determine the structures of organic compounds by inputting the textual format of NMR data for a given set of molecules. Through a library, the program analyse the data, providing output. The program offers a user-friendly interface with a single window display of precise molecule structures. Although the current library includes only 14 molecules, the program can be expanded to handle larger datasets. Future versions could incorporate additional components such as coupling constants and other types of NMR spectra and compatibility with a wider range of solvents. One gap in research is the lack of a program that directly reads and processes NMR data to generate the corresponding structure. Developing such a program would enable students, researchers, and publishers to verify the structure of organic compounds from published data, ensuring accurate interpretation of NMR data.