The Golm Metabolome Database (GMD) facilitates the search for and dissemination of mass spectra from biologically active metabolites quantified using Gas chromatography (GC) coupled to mass spectrometry (MS). Please use the Search Page to search for a compound of your interest, using the name, mass, formula, InChI etc. as query input. Additionally, a Library Search service enables the search of user submitted mass spectra within the GMD. In parallel to the library search, a prediction of chemical sub-groups is performed. This approach has reached stable level. Using several sub-group specific Decision Trees (DTs), mass spectra are classified with respect to the presence of the chemical moieties within the linked (unknown) compound.
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 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.