proposed amendments for review

[cloudcell]

proposed amendments as per https://doi.org/10.1021/acs.analchem.1c00972

[github-actions]

Preprocessing Report

0260

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	569	663	662	663
isomeric	94	94	92	94

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	62
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	569

0261

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	107	110	110	110
isomeric	3	3	3	3

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	9
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	107

[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.