Several research teams at the University of Birmingham are engaged in developing freely available software tools and database resources for metabolomics. These activities focus on improving the signal processing and data analysis pipelines for both NMR spectroscopy and mass spectrometry based metabolomics.
In particular this incorporates novel computational approaches to identify and quantify levels of metabolites within biological samples.
BML-NMR – The Birmingham Metabolite Library of NMR spectra is a collection of 3328 experimental 1D and 2D J-resolved NMR spectra of 208 low molecular weight metabolite standards. It was developed by researchers at the University of Birmingham with funding from the BBSRC
MetaboLab – A software package with graphical user interface for pre-processing of NMR metabolomics spectral data prior to statistical analysis; written in Matlab.
SIM-stitch – A software package for the pre-processing of direct infusion FT-ICR mass spectral data prior to statistical analysis; written in Matlab (for more information contact Rob Davidson)
MaConDa - A manually well-annotated database of currently known MS contaminants to assist both the metabolomics and bioanalytical chemistry communities in their data processing.
Related paper: http://bioinformatics.oxfordjournals.org/content/28/21/2856