Congratulations to Michael “Michele” Stravs from the group of Nicola Zamboni at ETH Zürich: The article “MSNovelist: De novo structure generation from mass spectra” has appeared in Nature Methods, and we are thrilled to be part of this research.
In short, MSNovelist is a computational method that transforms the tandem mass spectrum of a small molecule into its molecular structure. Full stop. That sounds shocking and surprising, and in fact, I view this as the “final frontier” in small molecule mass spectrometry. It is understood that “certain restrictions apply”, as they say. But Michele has undertaken an huge amount amount of work to clearly show what the method can do and what it cannot; for example, an in-depth evaluation against a method that basically ignores MS/MS data when generating structures. That methods works disturbingly well; but if you think about it for some time, it becomes clear why: I just say, “blockbuster metabolites“. Michele has written a very nice blog post where he explains in much detail what MSNovelist is all about. If I had to recap the method in one sentence, then this is it: MSNovelist gives you a head start for the de novo elucidation of a novel structure.
We will make MSNovelist available through SIRIUS in an upcoming release — hopefully, soon.
ps. Also read the article “Some assembly required” by Corey D. Broeckling.
Full citation: M. A. Stravs, K. Dührkop, S. Böcker, and Nicola Zamboni. MSNovelist: De novo structure generation from mass spectra. Nature Methods, 2022. https://doi.org/10.1038/s41592-022-01486-3