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lcms-ms

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janusson / MassFlow

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MassFlow is a fast, reproducible toolkit for annotating tandem (MS/MS) mass spectra against local spectral libraries, with statistical confidence built in.

python data-science annotation chemistry cheminformatics computational-chemistry data-analytics data-analysis metabolomics mass-spectrometry chemoinformatics chemometrics msms lcms mass-spectrometry-data metabolomics-pipeline computational-mass-spectrometry tandem-ms chemical-analysis lcms-ms
  • Updated Oct 27, 2026
  • Python

SidSin0809 / lcms-curation-workbench

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Auditable desktop workflow for Progenesis QI LC–MS/MS curation: six-file reconciliation, QC-aware filtering, MS² evidence, repeated-identity resolution, chemistry/context scoring, and journal-ready exports

python-script python3 bioinformatics-pipeline metabolomics mass-spectrometry lipidomics bioinformatics-algorithms omics-data-integration scientific-software bioinformatics-tool research-software metabolomics-pipeline omics-analysis compound-identification pyside6-gui compound-curation lcms-ms reproducible-research-workflow cheminformatics-qsar-rdkit progenesis-qi
  • Updated Aug 14, 2026
  • Python

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