Papers › De-novo Identification of Small Molecules from Their GC-EI-MS Spectra
De-novo Identification of Small Molecules from Their GC-EI-MS Spectra
Adam Hájek, Michal Starý, Filip Jozefov, Helge Hecht, Elliott Price, Aleš Křenek
Identification of experimentally acquired mass spectra of unknown compounds presents a~particular challenge because reliable spectral databases do not cover the potential chemical space with sufficient density. Therefore machine learning based \emph{de-novo} methods, which derive molecular structure directly from its mass spectrum gained attention recently. We present a~novel method in this family, addressing a~specific usecase of GC-EI-MS spectra, which is particularly hard due to lack of additional information from the first stage of MS/MS experiments, on which the previously published methods rely. We analyze strengths and drawbacks or our approach and discuss future directions.
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