A preparatory study of how to construct consensus mass spectra of recurrent unknown metabolites from untargeted GC-MS metabolomics data

•Stated the importance of creating libraries of consensus mass spectra for unknown compounds observed in untargeted metabolomics data.•Studied spectral characteristics of the mass spectra that are constructed through GC–MS spectral deconvolution for compounds at different concentrations.•Found that the quantitative information of unknown compounds should be taken into consideration for deriving the consensus spectra of these unknowns.