Add dataset ACQUITY_UPLC_HSSC18_QTOF_20min

[michaelwitting]

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

[github-actions]

Preprocessing Report

draft_01362

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	134	183	178	183
isomeric	183	183	183	183

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	20
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

[github-actions]

This Pull Request is in "draft" status. When all issues (if any) are addressed, the status can manually be set to "ready for review". Subsequently, the temporary dataset IDs will be replaced with the final ones; then the Pull Request can be merged.

[github-actions]

final IDs have been assigned to submitted datasets: draft_01362 -> 0394
This Pull Request can now be merged!