The journey towards de novo structure elucidation

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This post will describe the journey towards MSNovelist, a project I have been working on over the last two years and which is now finally available as a preprint. MSNovelist is a de novo structure elucidation method for MS2 spectra. Background De novo indicates that molecular structures are generated directly from the MS2 spectrum without referring to a database. In contrast to existing in…

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All-inclusive, turnkey processing for untargeted LC-MS

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Imagine running a study with 100 samples by untargeted LC-MS (polar or lipids, you pick!). Data acquisition by DIA/DDA in complete in 1-2 days, and comes the step of data analysis. The minimum expectation for the software is to find all peaks across samples (rare and frequent, high and low, symmetric and tailing peaks), take care of shifts in m/z and RT, group isotopologues…

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Why do we prefer TOFs over Orbitraps for flow injection analysis?

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  • Reading time:9 mins read

Comment: Thank you for reading this. Keep in mind that this is ALL about FIA. It's an extreme case and a special niche. Don't extrapolate any of this to LC-MS, because it's mixing apples and oranges. I'll post later on "Why do we prefer Orbitraps over TOFs for LC-MSMS", and stress critical flaws of TOF detectors and TOF data analysis. For now, happy reading…

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