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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_86 #197

Closed michaelwitting closed 1 week 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 1870 1953 1909 1953
isomeric 241 241 223 241
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 64
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 1712
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

final IDs have been assigned to submitted datasets: draft_45277 -> 0437 This Pull Request can now be merged!