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  1. MS2Tox MS2Tox Public

    MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS

    Jupyter Notebook 15 8

  2. retention_time_predictions retention_time_predictions Public

    Predicting retention times for RP, HILIC, and mixed mode

    R 5 2

  3. MS2Quant MS2Quant Public

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  4. Ionization_Efficiency_Collection Ionization_Efficiency_Collection Public

    Collection of ionization efficiency values from the literature together with the unification of the values a up- and downloading options.

    R 3 6

  5. ionization_efficiency_without_structure ionization_efficiency_without_structure Public

    A model to evaluate the LC/ESI/HRMS response of compounds from their structure and use of this model for quantification in non-targeted analysis.

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  6. adduct_formation adduct_formation Public

    predicting adduct formation in mass spectrometry

    R 2 1