Structure Estimation from Metabolite Mass Spectra

我们收集了来自世界5个不同研究机构的主要代谢物的GC/MS标准质谱，并在整合代谢物名称和标识符后比较了它们的光谱。比较结果总结为理论光谱标准库。对于ESI光谱，我们整合了来自MassBank、PRIMe和KNApSAcK等多个存储库的代谢物名称和光谱。结合峰分布和丰度对光谱进行了比较合并。此外，还开发了色谱图的可视化和比较方法。对于次级代谢产物，我们研究了黄烷酮、黄酮和黄酮醇的碎片化模式，并发现了CID和ESI光谱之间的相似性。这些结果总结在我们基于wiki的数据存储库中。通过gui软件程序实现色谱和光谱分析。

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.