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zamboni-lab / SLAW

Scalable and self-optimizing processing workflow for untargeted LC-MS
GNU General Public License v2.0
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Missing MS1 data in mgf export #9

Closed michaelwitting closed 1 year ago

michaelwitting commented 2 years ago

Hi, I'm currently testing SLAW and so far it works well. However, I want to also export the MS1 isotope pattern in the mgf, but the respective option is not working. This is independent of the peak picking workflow. Best regards, Michael

adelabriere commented 2 years ago

Hi @michaelwitting It is not working yet. I am working on the feature but it is more complex than expected while keeping the scalability, as MS-MS fusion and raw isotopic pattern extraction are independent. I'll tag you here as soon as the option does its job.

michaelwitting commented 2 years ago

Thanks!

michaelwitting commented 2 years ago

Hi @adelabriere ,

just a short heads up: How is it going with the MS1 data export? @chufz and I wrote an R workflow for metabolite annotation taking the SLAW output and we would love to include the MS1 data, e.g. shuffeling things over to Sirius etc.

Best,

Michael

htmonkey commented 1 year ago

The new feature was implemented in the dev branch. Will need testing, but it's there.