Join GitHub today
GitHub is home to over 40 million developers working together to host and review code, manage projects, and build software together.
Sign upUpdated CE spectra. Corrected QTOF data, removed extra data. #105
+8,239
−39
Conversation
This comment has been minimized.
This comment has been minimized.
|
Great, thanks! Waiting on travis build ... |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
nilshoffmann commentedNov 25, 2019
Unfortunately, the original submission contained mislabeled QTOF data and also contained some extra files that have now been removed. According to the comment in #104 I have deprecated the old records and have added the corrected ones as new records with higher accession number.
Also, for some of the mediators, I have corrected the CHEBI / PUBCHEM links to point to the non-labeled compounds and / or neutral form, 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.