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

Abstract

Technological advances in gas chromatography (GC) and mass spectrometry (MS) have enabled detection of many compounds that could not be observed before. Identification of these unknowns is currently hindered since they are not contained in existing mass spectral libraries and commercial standard reagents are unavailable. To partially address this issue, libraries of consensus spectra could be derived for these compounds from recurrent observations in untargeted GC–MS metabolomics studies. Toward this end, a preparatory study has been carried out using data generated from samples of known standard mixtures. Results from this study are presented in this paper that could help with future efforts to develop a systematic computational workflow for building libraries of consensus mass spectra for unknown compounds.