The Golm Metabolome Database
Many current approaches in metabolomics are characterised by an ongoing transition from qualitative towards quantitative methods, similar to the previous development in genomics, transcriptomics and proteomics. The application of state-of-the-art high-throughput technologies results in a significant growth in size and complexity of the generated data leading to an increased demand for computational methods of annotation and data mining.
GC/MS profiling studies aiming at the identification of compounds from complex biological mixtures depend on the comparison of observed mass spectra and retention times with reference libraries such as the Golm Metabolome Database (GMD). The GMD comprises mass spectra and retention time indices of pure reference substances and frequently observed mass spectral tags (MST: mass spectrum linked to chromatographic retention) of yet unidentified metabolites.
Recently, we started to incorporate quantitative data by including metabolite profiles representing changes in metabolite pools. As such, the GMD constitutes a storage system for data on the molecular level, providing access for computational methods based on the analytical results.