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ipb-halle / MetFrag

Repo hosting the MetFrag website
https://ipb-halle.github.io/MetFrag/
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Can someone update the NPA database? #24

Open typewritermonkey opened 1 month ago

typewritermonkey commented 1 month ago

Hi I'm using the Metfrag online tool to check my MS2 spectra against in-silico predicted spectra from the Natural Products Atlas, but the last update to your copy of the database seems to be from 2019 and they have added a lot more compounds since then.

image

Would someone be able to update your copy to a current copy?

Thanks

Dan

schymane commented 1 month ago

Great to hear you are using these files ;-)

I have created a new version (latest available via downloads) on Zenodo and sent a pull request to @sneumann https://github.com/ipb-halle/MetFragRelaunched/pull/146

(please see notes in there for more details).

typewritermonkey commented 1 month ago

Wow I didn’t expect anyone to reply, thanks Emma 🥰

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From: Emma Schymanski @.> Sent: Thursday, August 1, 2024 8:12:01 PM To: ipb-halle/MetFrag @.> Cc: typewritermonkey @.>; Author @.> Subject: Re: [ipb-halle/MetFrag] Can someone update the NPA database? (Issue #24)

Great to hear you are using these files ;-)

I have created a new version (latest available via downloads) on Zenodohttps://zenodo.org/records/13148840 and sent a pull request to @sneumannhttps://github.com/sneumann ipb-halle/MetFragRelaunched#146https://github.com/ipb-halle/MetFragRelaunched/pull/146

(please see notes in there for more details).

— Reply to this email directly, view it on GitHubhttps://github.com/ipb-halle/MetFrag/issues/24#issuecomment-2262323000, or unsubscribehttps://github.com/notifications/unsubscribe-auth/A5WH2GET2ZMTXOKST45W2M3ZPHUVDAVCNFSM6AAAAABLZ3A4JKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDENRSGMZDGMBQGA. You are receiving this because you authored the thread.Message ID: @.***>

sneumann commented 1 month ago

While we are maintaining MetFrag on a best effort basis, things happen fast if we notice ;-) I have deployed on https://msbi.ipb-halle.de/MetFragBeta/ for testing. Yours, Steffen

schymane commented 1 month ago

Thanks @sneumann I have tested several examples on MetFragBeta and all is working as expected ;-) All good to go to "real" MetFrag! Thanks!