Update gradient data in 0055_gradient.tsv

[albertogilf]

Update gradient data in 0055_gradient.tsv according to the chromatographic method described in https://www.sciencedirect.com/science/article/pii/S0003267012000062?via%3Dihub

[github-actions]

Preprocessing Report

0055

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	184	184	184	184
isomeric	77	77	77	77

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	14
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.

[albertogilf]

The main issue is in the gradient data not in the annotation!

[f-kretschmer]

Thank you for spotting this!