Update flow rate and values in gradient data

[albertogilf]

According to the manuscript https://www.mdpi.com/2218-1989/9/5/85

The gradient data is this one :)

[github-actions]

Preprocessing Report

0428

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	0	180	180	180
isomeric	180	180	176	180

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	4
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.

[albertogilf]

The flow rate has been modified to 0.3 after asking one of the authors. The gradient for study 428 is:
t [min] flow rate [ml/min] A [%] B [%]
0 0.3 98 2
14 0.3 0 100
17 0.3 0 100
17 0.3 98 2
25 0.3 98 2

The rest of the changes are from the preprocessing processes of repoRT!

[github-actions]

Preprocessing Report

0428

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	0	180	180	180
isomeric	180	180	176	180

	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

[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.