MetAssimulo: Simulation of Realistic NMR Metabolic Profiles

Background: Probing the complex fusion of genetic and environmental interactions, metabolic profiling (or metabolomics/metabonomics), the study of small molecules involved in metabolic reactions, is a rapidly expanding `omics' field. A major technique for capturing metabolite data is 1 H-NMR spectroscopy and this yields highly complex profiles that require sophisticated statistical analysis methods. However, experimental data is difficult to control and expensive to obtain. Thus data simulation is a productive route to aid algorithm development. Results: MetAssimulo is a MATLAB-based package that has been developed to simulate 1 H-NMR spectra of complex mixtures such as metabolic profiles. Drawing data from a metabolite standard spectral database in conjunction with concentration information input by the user or constructed automatically from the Human Metabolome Database, MetAssimulo is able to create realistic metabolic profiles containing large numbers of metabolites with a ra...

• Type: Journal
• Year: 2010
• Where: BMCBI
• Authors: Harriet J. Muncey, Rebecca Jones, Maria De Iorio, Timothy M. D. Ebbels
• Keywords: BMCBI 2010, Metabolic, Metabolic Profiles, Metabolite