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  1. MolNetEnhancerMod MolNetEnhancerMod Public

    MolNetEnhancerMod is an alternative to the non-working MolNetEnhancer. It uses a modified approximation to retrieve SMILES classification, supporting both NPClassifier and ClassyFire for robust mol…

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  2. SIRIUS_merger_tool SIRIUS_merger_tool Public

    This app merges, analyzes, and visualizes the outputs from a SIRIUS analysis.

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  3. Molnetenhancer_CANOPUS Molnetenhancer_CANOPUS Public

    This app uses CANOPUS results from SIRIUS as an input to perform a Molnetenhancer aproximation in your data.

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  4. Skin_Exposed_Hydrocarbons_Thesis Skin_Exposed_Hydrocarbons_Thesis Public

    GitHub repository houses the comprehensive dataset in CSV format from my Ph.D. thesis, which investigates skin exposure to petroleum derivatives through metabolomics and metabarcoding.

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    This script help to perform a PCA visualization with centroids on a metobolomics dataset.

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  6. MS-DIAL5_MGF_to_GNPS MS-DIAL5_MGF_to_GNPS Public

    This is a preview version to convert your MGF outpur file from MS-DIAL 5 to a more suitable MGF format to use with GNPS and SIRIUS

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