Adriano Rutz

I have to admit I am very used to MZmine pipeline and some very MS2 oriented steps (chromatogram building for example) and also aligning based also on MS2 similarity. We...

Hi @gmhhope, it is not really what you wrote, I probably explained it badly. What I mentioned was sort of an additional filter where you compare the associated MS2 spectra...

Do we still have to install the dev version from GitHub as a workaround?

Hi there! Was about to post this...new year, new resolutions? Clearly upvoted! 👍🏼

Hi @adelabriere, Maybe worth giving a look at: https://github.com/mandelbrot-project/spectral_lib_matcher? (We are using matchms)

Hi @florian-huber! Happy you like it! 😄 What I would like to do is the following: ```mermaid graph subgraph process style process fill:#FFFFFF 010([inSilicoFragmented_2021.mgf]) -- list fragmented inchikeys --> 020[[inSilicoFragmented_2021_inchikeys_list.csv]]...

Hi @hechth! Yes it is: https://bitbucket.org/wishartlab/cfm-id-code/src/master I can't modify the conversion between the `.out`, `.msp` and `.mgf`, maybe see with the cfm team directly. Anyway, the `.out`contains everything and can...

> I know multiple hacks/pseudocode out there (in Knime, python, bash, etc.) doing this but I think if a single, neat, solution coming out of matchms infrastructure exists it will...

> * The energy merging is more of a mystery to me. Simple concatenation would be easy and it seem it is commonly done as well (I think I saw...

Yes, I agree on all points. Treatment of cfm output and inchikey filtering are independent, shall I create a new issue?