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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
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Add dataset dataset_83 #171

Closed michaelwitting closed 1 month ago

michaelwitting commented 1 month ago

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

github-actions[bot] commented 1 month ago

Preprocessing Report

draft_01362

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 663 667 666 667
isomeric 667 667 666 667
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 36
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 month 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.

FangYuan717 commented 1 month ago

Dataset name: ROASMI_83

github-actions[bot] commented 1 month ago

final IDs have been assigned to submitted datasets: draft_01362 -> 0415 This Pull Request can now be merged!