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  1. INQUIRE_CSI INQUIRE_CSI Public

    INQUIRE_CSI (INQUIRE Contaminant Source Identification) is a Python/JupyterLab pipeline that links organic compounds detected in environmental samples by non-target screening (compounds identified …

    Jupyter Notebook 1

  2. INQUIRE_TIP INQUIRE_TIP Public

    INQUIRE_TIP (INQUIRE Toxicity-Informed Prioritization) is a Python/JupyterLab pipeline that links chemical features detected in environmental samples by non-target screening to the results of toxic…

    Jupyter Notebook

  3. jAligner4GCxGC jAligner4GCxGC Public

    A Julia package for inter-sample GC×GC-MS peak alignment, data filtration, and data retrieval.

    Julia 1

  4. jLibSearch jLibSearch Public

    A script used for compound identification using any in-house databases in an appropriate format (see README).

    Julia

  5. PubChem_Retriever PubChem_Retriever Public

    A script to retrieve chemical compound data from various sources, such as PubChem and ClassyFire Batch by the Fiehn Lab online databases.

    Python

  6. Classfinder Classfinder Public

    A script to retrieve class data based on "Name", "InChIKey", and "DTXSID" column values from a classification file in a step-by-step fashion.

    Python