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MassBank / MassBank-data

Official repository of open data MassBank records
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Updated CE spectra. Corrected QTOF data, removed extra data. #104

Closed nilshoffmann closed 4 years ago

nilshoffmann commented 4 years ago

Unfortunately, the original submission contained mislabeled QTOF data and also contained some extra files that have now been removed. If we need to reassign the record numbers somehow, please advise, how this should be done. Also, for some of the mediators, I have corrected the CHEBI / PUBCHEM links to point to the non-labeled compounds, while the rest of the record still follows the regular MassBank conventions.

Validation checks run and only report InChI warnings concerning omission of undefined stereo.

tsufz commented 4 years ago

@nilshoffmann, Thanks a lot for your submission. I have a question reagarding the re-use of record accessions. Some of the records changed completely. You shall avoid to re-use accessions due to trackability of the record history. Someone may used your records for identification and replacement is thus not useful.

To deprecate a record, add the deprecation tag to the record and just push it. The record will remain in your repository, but will disapear on MassBank.

A deprecated record is marked with the tag DEPRECATED: followed by date and reason on the second line. The content of a deprecated record may not be valid.

Example:

ACCESSION: XY000010
DEPRECATED: 2019-05-03 considered noisy
nilshoffmann commented 4 years ago

Thanks for the clarification. I will fix this and update my pull request!

Am 22.11.2019 um 22:06 schrieb Tobias Schulze notifications@github.com:

 @nilshoffmann, Thanks a lot for your submission. I have a question reagarding the re-use of record accessions. Some of the records changed completely. You shall avoid to re-use accessions due to trackability of the record history. Someone may used your records for identification and replacement is thus not useful.

To deprecate a record, add the deprecation tag to the record and just push it. The record will remain in your repository, but will disapear on MassBank.

A deprecated record is marked with the tag DEPRECATED: followed by date and reason on the second line. The content of a deprecated record may not be valid.

Example:

ACCESSION: XY000010 DEPRECATED: 2019-05-03 considered noisy — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub, or unsubscribe.

nilshoffmann commented 4 years ago

Closing this PR. An updated PR with a corrected history is here: #105