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michaelwitting / RepoRT

This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based metabolomics
Creative Commons Attribution Share Alike 4.0 International
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Add dataset ROASMI_85 #196

Closed michaelwitting closed 4 days ago

michaelwitting commented 1 week ago

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

github-actions[bot] commented 1 week ago

Preprocessing Report

draft_45277

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 960 1326 1326 1326
isomeric 1326 1326 1324 1326
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 63
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

:heavy_check_mark: RTdata canonical :heavy_check_mark: RTdata isomeric :heavy_check_mark: descriptors canonical :heavy_check_mark: descriptors isomeric :heavy_check_mark: metadata file :heavy_check_mark: gradient file :heavy_check_mark: report canonical :heavy_check_mark: report isomeric

github-actions[bot] commented 1 week ago

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[bot] commented 1 week ago

Preprocessing Report

draft_45277

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 997 1326 1326 1326
isomeric 329 329 327 329
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 66
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

:heavy_check_mark: RTdata canonical :heavy_check_mark: RTdata isomeric :heavy_check_mark: descriptors canonical :heavy_check_mark: descriptors isomeric :heavy_check_mark: metadata file :heavy_check_mark: gradient file :heavy_check_mark: report canonical :heavy_check_mark: report isomeric

Failed isomeric classifications: reasons

status
missing SMILES 997
github-actions[bot] commented 1 week ago

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[bot] commented 4 days ago

final IDs have been assigned to submitted datasets: draft_45277 -> 0436 This Pull Request can now be merged!