Preprocessing of Nuclear Magnetic Resonance Spectrometry Data

Nuclear magnetic resonance (NMR) is a physical phenomenon based upon the quantum mechanical magnetic properties of an atoms nucleus. Thereby NMR spectroscopy is a technique to obtain physical, chemical and structural information about molecules. Recent research is focused on the analysis of small molecules, e.g. metabolites by NMR or in a combination of NMR and electro spray ionization mass spectrometry. Thereby two main directions for the analysis are the identification of different metabolites and whose quantities in NMR spectra as well as the identification of group differences e.g. in metabolite mixtures of multiple culture solutions. Here we focus on the preprocessing of NMR spectra. An initial processing workflow for NMR spectra preprocessing is presented which makes use of NMR technique specific aspects and is compared to a workflow using a standard data analysis tool. Machine Learning Reports,Research group on Computational Intelligence, http://www.uni-leipzig.de/̃compint Preprocessing of Nuclear Magnetic Resonance Spectrometry Data