Structure Estimation from Metabolite Mass Spectra

点击翻译按钮获取中文摘要

We collected standard mass spectra from GC/MS for primary metabolites from five different research institutions in the world and compared their spectra after consolidating metabolite names and identifiers. Compared results were summarized as a standard library of theoretical spectra. For ESI spectra, we consolidated metabolite names and spectra from multiple repositories such as MassBank, PRIMe, and KNApSAcK. The spectra were compared and merged by considering peak distribution and abundances. In addition, methods for visualizing and comparing chromatograms were also developed. For secondary metabolites, we investigated fragmentation patterns of flavanone, flavone and flavonol and recognized similarity between CID and ESI spectra.Such results are summarized in our wiki-based data repository. The chromatographic and spectral analyses were realized as a GUI-based software program.