new dataset 0390

[f-kretschmer]

First dataset added by @corinnabrungs, original Pull Request #144.

Original PR comment:

Compounds were automatically annotated by MZmine and a compound table. Those annotated compounds were exported in the RepoRT format directly with MZmine. Multipe RTs for a compound are possible (if the same m/z occurred multiple times within one injection). This might be for multiple adducts and isomers

[github-actions]

Preprocessing Report

0390

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	10066	10066	10052	10066
isomeric	6311	6311	6283	6311

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	0
entry-pairs flagged by retention order-based validation (datasets with identical setups)	0
entry-pairs flagged by retention order-based validation (systematic measurements)	0

Files successfully generated

✔️ RTdata canonical
✔️ RTdata isomeric
✔️ descriptors canonical
✔️ descriptors isomeric
✔️ metadata file
✔️ gradient file
✔️ report canonical
✔️ report isomeric

Failed isomeric classifications: reasons

	status
missing SMILES	3755

[github-actions]

Preprocessing Report

0390

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	7333	7333	7322	7333
isomeric	4645	4645	4623	4645

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	0
entry-pairs flagged by retention order-based validation (datasets with identical setups)	0
entry-pairs flagged by retention order-based validation (systematic measurements)	0

Files successfully generated

✔️ RTdata canonical
✔️ RTdata isomeric
✔️ descriptors canonical
✔️ descriptors isomeric
✔️ metadata file
✔️ gradient file
✔️ report canonical
✔️ report isomeric

Failed isomeric classifications: reasons

	status
missing SMILES	2688