University/3D_NMR_Visualisation_Tool
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Tool for analysis of a series of NMR data through generation of a 3D graph representation.
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Scott Johnston 3c5ddb6822 Added screenshot to README.md
2020-10-16 04:05:05 +01:00
Report Post-submission commit 2018-08-01 21:31:06 +01:00
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README.md Added screenshot to README.md 2020-10-16 04:05:05 +01:00

README.md

3D NMR Visualisation Tool

History

This project was submitted as my final year project at university.

Abstract

Nuclear magnetic resonance (NMR) spectroscopy is an important technique used in chemistry which can determine the identity, structure and purity of complex compounds. The data produced takes the form of a two-dimensional graph, in which the intensity and positioning of the peaks of the graph can be used to determine the structure of the compound being analysed.

Given the prevalence of this particular research technique, software tools to help with analysis of the resulting data already exist. However, one area that has not been particularly well explored in current software is functionality to help visualise and analyse reactive experiments, in which a series of readings are taken over time to show how the structure of a compound changes over the course of the reaction.

This project aims to rectify this by developing a software tool which helps with analysis of data produced by these reactive experiments. This will be achieved by extending the 2D graphs from successive spectrometer readings into a 3D representation with time on the Y axis. This will allow the user to clearly see how the graph (and by extension the chemical structure of the compound being analysed) changes over the course of the experiment.

Report

The full report is available here.

Screenshot

Screenshot