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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. mzapy mzapy Public

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

    Python 7 1

  2. qcgnoms qcgnoms Public

    A Graph Neural Net for ms/ms prediction.

    MAXScript 6 1

  3. 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 5 2

  4. lipidoz lipidoz Public

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

    Python 4

  5. metabolomics_spectral_similarity_score metabolomics_spectral_similarity_score Public

    R 4

  6. metabolomics_retention_index_score metabolomics_retention_index_score Public

    HTML 3

Repositories

Showing 9 of 9 repositories
  • lipidimea Public

    Lipidomics Integrated Multi-Experiment Analysis tool

    PNNL-m-q/lipidimea’s past year of commit activity
    0 0 0 0 Updated Jan 29, 2025
  • mzapy Public

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

    PNNL-m-q/mzapy’s past year of commit activity
    Python 7 BSD-2-Clause 1 5 0 Updated Nov 20, 2024
  • mza Public

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

    PNNL-m-q/mza’s past year of commit activity
    Python 5 BSD-2-Clause 2 1 0 Updated Nov 16, 2024
  • qcgnoms Public

    A Graph Neural Net for ms/ms prediction.

    PNNL-m-q/qcgnoms’s past year of commit activity
    MAXScript 6 BSD-2-Clause 1 0 0 Updated Nov 12, 2024
  • metabolomics_ensemble_score Public
    PNNL-m-q/metabolomics_ensemble_score’s past year of commit activity
    R 0 BSD-2-Clause 0 0 0 Updated Nov 4, 2024
  • lipidoz Public

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

    PNNL-m-q/lipidoz’s past year of commit activity
    Python 4 BSD-2-Clause 0 3 0 Updated Oct 24, 2024
  • metabolomics_spectral_similarity_score Public
    PNNL-m-q/metabolomics_spectral_similarity_score’s past year of commit activity
    R 4 BSD-2-Clause 0 0 0 Updated Jan 16, 2024
  • metabolomics_retention_index_score Public
    PNNL-m-q/metabolomics_retention_index_score’s past year of commit activity
    HTML 3 BSD-2-Clause 0 0 0 Updated May 4, 2023
  • metabolomics_fdr Public

    Contains the code for analyses presented in "Gaussian Mixture Modeling Extensions for Improved False Discovery Rate Estimation in GC-MS Metabolomics"

    PNNL-m-q/metabolomics_fdr’s past year of commit activity
    R 1 0 0 0 Updated Mar 31, 2023

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