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@PNNL-m-q

PNNL m/q

Transforming the utility of MS through a comprehensive, unified, and predictive understanding of the chemistry and physics of all ions throughout an experiment

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  1. qcgnoms qcgnoms Public

    A Graph Neural Net for ms/ms prediction.

    MAXScript 10 2

  2. mza mza Public

    Software to convert multidimensional MS data from files in proprietary vendor formats to HDF5 format in the simple MZA data structure.

    Python 9 3

  3. mzapy mzapy Public

    A Python package that provides an interface to raw MS data in the MZA format.

    Python 8 1

  4. lipidoz lipidoz Public

    A Python tool for determination of lipid double bond locations from OzID data

    Python 6

  5. metabolomics_spectral_similarity_score metabolomics_spectral_similarity_score Public archive

    R 4

  6. metabolomics_retention_index_score metabolomics_retention_index_score Public archive

    HTML 3

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