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QC: Substructure match - in silico prediction of fragment structures #8

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robinschmid opened this issue Oct 18, 2023 · 2 comments

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mzmine

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robinschmid commented Oct 18, 2023 •

edited

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Prediction tools:

massfrontier
CMF-ID

QC

Check how many signals correspond to any sub structure

Challenges

some abundant signals may not be described?

Member Author

robinschmid commented Oct 30, 2023

Upload examples from MassFrontier @robinschmid

Collaborator

nilshoffmann commented Oct 31, 2023

matthias

niekdejonge added the mzmine label

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