Comments (10)
meier-rene
commented on August 20, 2024
1
I will not fix existing releases, but rather release fixed version with new version number. If you can easily fix that for your dataset right now, then please do it. In addition to fixing this particular problem, I would also like to implement a automatic test which identifies similar problems for existing data and future contributions.
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meier-rene
commented on August 20, 2024
1
Asap, but first I would like to release the software stack. I would guess end of the week I might be done with fixing data.
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meier-rene
commented on August 20, 2024
1
The issue is fixed with 43e98fb in dev. The issue you reported was the only one of that kind. Could not find any other duplicates.
I want to wait for the answer of an contributor before I make a new data release. Release will be very soon.
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meier-rene
commented on August 20, 2024
1
Data is ready to be released, but I cant do it. The merge to main branch requires the successful report from the CI pipeline. Unfortunately the maven repo, from which we pull the SPLASH library is down. Nothing I can do to fix that. I would like to wait a little bit, before I make major changes to build infrastructure...
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meier-rene
commented on August 20, 2024
1
Solved with 2012.12.1 release. Thanks for reporting!
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sneumann
commented on August 20, 2024
Thanks for spotting. That is from an ancient perl script extracting spectral data from ACD SpecManager database. The duplication might be a result of merging FRAGMENTATION_MODE and FRAGMENTATION_METHOD Yours, Steffen
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jorainer
commented on August 20, 2024
Are you planning to fix that and provide an updated 2022.12 release? just to know if I should make an intermediate fix or wait for the official fix...
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jorainer
commented on August 20, 2024
Thanks @meier-rene for the update - do you know already when you will release the next version?
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jorainer
commented on August 20, 2024
Perfect! Thanks! and yes, I also checked all records and these were the only ones with duplicates.
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jorainer
commented on August 20, 2024
All good - just post here (or even better close the issue) once the data is released so I get notified automatically.
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Related Issues (20)
- how to import massbank spectra into CompoundDiscoverer mzValut? HOT 5
- Difference between the 5 files in the MassBank-data website HOT 1
- Incorrect Name (Synonym) for EA2925XX entries (IK MIABSAQIFYEDJP-UHFFFAOYSA-N) HOT 1
- Need organometallic example data HOT 1
- Contribution new MS2 data
- Switch to github actions HOT 1
- PRECURSOR_TYPE for isotopologues HOT 3
- US EPA API is back HOT 4
- Human breath dataset HOT 1
- Curate records without structure information
- Different data in NIST vs RIKEN formats HOT 11
- Have GitHub and Zenodo releases synchronized HOT 6
- Add NILU as new contributor
- Invalid PRECURSOR_M/Z field in RIKEN_ReSpect data set HOT 4
- Validator error formula HOT 1
- Validator error in Splash HOT 28
- Extended SMILES and mismatching identifiers in MSBNK-EPA-ENTACT_AGILENT001211 to MSBNK-EPA-ENTACT_AGILENT001216 HOT 8
- Importing into MassHunter
- Two different chemical names appear in the file and point to different molecular entities HOT 10
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