Hayward, M. W.; Mureddu, L. G.; Thompson, G.; Phelan, M.; Brooksbank, E. J.; Vuister, G. W.

Databases are invaluable for the identification of individual metabolites in untargeted metabolomics analyses, providing annotated pure metabolite references that allow for comparisons with experimentally collected mixture samples. Despite the value of an extensive reference database, publicly available databases for NMR-based metabolomics are often incomplete with respect to experimental conditions and derived NMR annotation parameters, such as peak positions. Hence, they are not designed for visualising the reference spectra alongside an experimental sample spectrum of interest, thus limiting the usefulness of the database. As a consequence, researchers have resorted to their own user- or application based database implementations. In this paper we describe the collection, remediation and integration of annotation data from the publicly available HMDB, BRMB and GISMO NMR metabolomics databases to build the CcpNmr Analysis Simulated Metabolomics Database (CASMDB) that contains 1932 unique metabolite entries. This database, in concert with the AnalysisMetabolomics programme, also allows or accurate simulation of spectra at arbitrary field strengths. Together, these tools underpin the visualising of experimental and simulated metabolite references and their usage in 1D 1H NMR-based metabolomics studies.