Add dataset dataset 'äaß'

[f-kretschmer]

This pull request adds a new dataset to the repository. Submission was performed using the WebApp

[github-actions]

Preprocessing Report

47350

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	71	71	69	71
isomeric	0	0	0	0

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	3
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	71

[github-actions]

final IDs have been assigned to submitted datasets: 47350 -> 0392