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  1. Scannotation_software Scannotation_software Public

    Scannotation is an automated and user-friendly suspect screening tool for the rapid pre-annotation of LC-HRMS datasets. This software combines several MS1 chemical predictors: m/z, retention times,…

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  2. Chemining_software Chemining_software Public

    Chemining is an automated and user-friendly tool to retrieve user-selected data from PubChem and ChEBI. From only compounds name (SMILES and molecular formula optional) checked by Chemining, identi…

  3. QA-QC_generator_software QA-QC_generator_software Public

    The QA/QC generator evaluates the completeness and robustness of MS1 HRMS data preprocessing. This tool produces harmonized PARC QA/QC preprocessing outputs and automatically generates a report bas…