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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_79 #155

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_43009

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 274 480 480 480
isomeric 480 480 480 480
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 15
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_79

github-actions[bot] commented 1 month ago

final IDs have been assigned to submitted datasets: draft_43009 -> 0400 This Pull Request can now be merged!