Software Tools for Mixture Analysis
Name
Karl Kristjan Tamm
Abstract
This thesis explores the development of Nmrfilter v1.5, an advanced version of the existing NMR software designed to analyze chemical mixtures against candidate mixtures. The original Nmrfilter software, primarily created as a demonstration tool rather than a standalone program, uses user-supplied NMR spectral data to compare and identify the substance against candidate compounds. This study identifies some of the limitations of the original program, proposing several improvements. These enhancements aim to transform Nmrfilter into a more accessible and functional tool for analytical chemistry. The thesis presents a comprehensive review of the original program, its value, and limitations, together with implementations of new features including explained rationale behind them.
Graduation Thesis language
English
Graduation Thesis type
Bachelor - Computer Science
Supervisor(s)
Stefan Hermann Kuhn
Defence year
2024