Figure 1.

Results of metabolite searches for mixtures of HMDB peaks corresponding to n metabolites, where n = 1:10. The curves labelled "MHX_DB ALL", where X = {1,3} and DB = {HMDB, MMCD}, represent average percentages of correctly matched metabolites over 100 runs using MH1 and MH3, when all matches regardless of their position are considered, whereas the curves labelled "MHX_DB TOPN" represent average percentages of correctly matched metabolites over 100 runs using MH1 and MH3, when only top n matches were selected, where n = 1:10. The "HMDB NMR Search ALL" and "HMDB NMR Search TOPN" curves represent average percentages of correctly matched metabolites over 100 runs using the HMDB NMR Search option available online. These curves are not present in the MMCD plot since metabolites have different names and the database does not have a 100% overlap with HMDB.