Update needed for records LU105301-LU105306

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Update needed for records LU105301-LU105306 #146

Closed MaliRemorker closed 3 years ago

MaliRemorker commented 3 years ago

It appears that those spectra belong to acetaminophen rather than cis-1,2,3,6-Tetrahydrophthalimide. Both have the same formula, but different retention times.

Thanks to Randolph Singh (randolph.singh@uni.lu) and Jessy Krier (jessy.krier@uni.lu) for catching this.

@schymane @anjuraj15

schymane commented 3 years ago

@MaliRemorker @anjuraj15 we will have to work with Jessy to clarify this before you take any action

schymane commented 3 years ago

For the record (posting similar text on all issues)

These records were compiled from mixtures of standards in the realm of the ENTACT study DOI: 10.1007/s00216-018-1435-6 and it looks like some entries have snuck through that should not have - we are quality controlling all records again and will update our submissions as soon as possible. @anjuraj15 @MaliRemorker

schymane commented 3 years ago

For the record: after extensive quality control we have just committed an update for our LU records https://github.com/MassBank/MassBank-data/pull/152, which will be merged once checks have passed. This removes several problematic records, including these ones. Hopefully we will be able to re-contribute some of the removed records following further quality control with @he-ob, who has the single standards.