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    31 repositories

    • msbuddy

      Public
      a python package for molecular formula analysis in MS-based small molecule studies
      Python
      •
      Apache License 2.0
      •8•2•0•0•Updated Jan 28, 2026Jan 28, 2026

    • IodoFinder

      Public
      Python
      •
      MIT License
      •1•0•1•0•Updated Nov 3, 2025Nov 3, 2025

    • ML4MassSpec

      Public
      Jupyter Notebook
      •2•7•0•0•Updated Oct 2, 2025Oct 2, 2025

    • Adduct-Form-MS-MS-Similarity

      Public
      1•1•0•0•Updated May 6, 2025May 6, 2025

    • SulfurFinder

      Public
      R
      •0•1•0•0•Updated Mar 21, 2025Mar 21, 2025

    • pyEVA

      Public
      A version of EVA developed in Python for ease-of-use and user accessibility.
      Python
      •
      Other
      •2•1•0•0•Updated Feb 6, 2025Feb 6, 2025

    • BUDDY

      Public
      Bottom-up MS/MS interrogation & Experiment-specific global annotation
      C#
      •
      MIT License
      •10•32•0•0•Updated Dec 19, 2024Dec 19, 2024

    • SteroidXtract

      Public
      deep learning-based steroid extraction
      Python
      •0•7•0•0•Updated Oct 28, 2024Oct 28, 2024

    • MANA2024

      Public
      Workshop Tutorial at MANA2024: Data Scientist on Jupyter
      Jupyter Notebook
      •1•0•0•0•Updated Oct 23, 2024Oct 23, 2024

    • sample-normalization

      Public
      R
      •
      MIT License
      •1•0•0•0•Updated Jul 23, 2024Jul 23, 2024

    • breathXplorer

      Public
      An advanced instrument for breathomics examination
      Python
      •
      MIT License
      •1•1•0•0•Updated Jul 22, 2024Jul 22, 2024

    • HDPairFinder

      Public
      HDPairFinder recognizes hydrogen and deuterium labeled compounds in LC-MS analysis.
      R
      •2•6•0•0•Updated Mar 25, 2024Mar 25, 2024

    • ChloroDBPFinder

      Public
      R
      •
      Other
      •5•4•0•0•Updated Jan 11, 2024Jan 11, 2024

    • bago

      Public
      Bayesian optimization of LC gradient for untargeted chemical analysis
      Python
      •
      MIT License
      •1•5•0•0•Updated Sep 8, 2023Sep 8, 2023

    • AVIR

      Public
      R
      •
      MIT License
      •1•3•0•0•Updated Aug 24, 2023Aug 24, 2023

    • DNMS2Purifier

      Public
      R
      •1•5•0•0•Updated Jun 19, 2023Jun 19, 2023

    • EVA

      Public
      A Convolutional Neural Network-Based Platform to Evaluate Chromatographic Peak Quality for Feature Fidelity in LC-MS-based Metabolomics
      Python
      •
      MIT License
      •1•4•0•0•Updated Jun 14, 2023Jun 14, 2023

    • JPA

      Public
      Integrated peak detection and annotation tool
      R
      •
      MIT License
      •1•3•3•0•Updated Apr 6, 2023Apr 6, 2023

    • python-practice

      Public
      Python
      •174•0•0•0•Updated Nov 22, 2022Nov 22, 2022

    • MAFFIN

      Public
      R
      •
      Other
      •1•1•0•0•Updated Sep 30, 2022Sep 30, 2022

    • SoftwareBenchmarking

      Public
      Calculate Peak Properties
      R
      •0•0•0•0•Updated Sep 28, 2022Sep 28, 2022

    • Paramounter

      Public
      R
      •
      MIT License
      •2•5•1•0•Updated Sep 7, 2022Sep 7, 2022

    • ISFrag

      Public
      A bioinformatic tool facilitating automated in-source fragmentation identification
      R
      •
      MIT License
      •2•10•2•0•Updated Sep 6, 2022Sep 6, 2022

    • MS2Purifier

      Public
      Purify the MS2 spectra in DDA mode
      R
      •2•6•0•0•Updated May 17, 2022May 17, 2022

    • PowerU

      Public
      Power analysis code and data processing code for PowerU workflow
      R
      •1•1•0•0•Updated Apr 5, 2022Apr 5, 2022

    • ABCstats

      Public
      R
      •
      Other
      •2•4•0•0•Updated Apr 1, 2022Apr 1, 2022

    • DaDIA

      Public
      DaDIA is a LC-MS feature extraction and annotation workflow
      R
      •5•4•0•0•Updated Feb 9, 2022Feb 9, 2022

    • McSearch

      Public
      metabolite annotation
      R
      •2•6•1•0•Updated Sep 23, 2021Sep 23, 2021

    • PHPA_precision

      Public
      R
      •0•0•0•0•Updated Jun 15, 2021Jun 15, 2021

    • MRC

      Public
      MRC (metabolic ratio correction)
      R
      •0•1•0•0•Updated Sep 24, 2020Sep 24, 2020
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