De-novo Identification of Small Molecules from Their GC-EI-MS Spectra

• URL: http://arxiv.org/abs/2304.01634v1
• Date: Tue, 4 Apr 2023 08:46:00 GMT
• Title: De-novo Identification of Small Molecules from Their GC-EI-MS Spectra
• Authors: Adam H\'ajek and Michal Star\'y and Filip Jozefov and Helge Hecht and Elliott Price and Ale\v{s} K\v{r}enek
• Abstract summary: Machine learning based emphde-novo methods, which derive molecular structure directly from its mass spectrum gained attention recently. We present anovel method in this family, addressing aspecific usecase of GC-EI-MS spectra, which is particularly hard due to lack of additional information from the first stage of MS/MS experiments.
• Score: 0.0
• License: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Abstract: 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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