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@FAIRChemistry

FAIR Chemistry

FAIR research data management in chemistry.
README.md

Welcome to the FAIR Chemistry GitHub!

This organization is home to various useful tools, libraries, and data models aimed at providing means for FAIR and sustainable research in chemistry. All tools utilize the software-driven Research Data Management framework to define application-specific data schemes.

⚡️ Quick Start Guide

Unsure where to begin?

Have a look at our pyAnIML library for working with the powerful Analytical Information Markup Language (AnIML) standard! Working with thermodynamic rather than analytical data? Visit our pyThermoML library instead. Or maybe you are interested in FAIR tools and workflows for small-angle scattering (SAS) experiments? You can find these in our SAS-tools repository.

Nothing of interest for you so far?

There is much more to be found, so please take a look around. Still not satisfied? Consider contributing to the ever expanding FAIR Chemistry GitHub!

🛠️ List of Tools

The following tools have been developed in and around the FAIR Chemistry organization:

🔗 List of Data Models:

The following data models have been developed in and around the FAIR Chemistry organization:

coming soon

🛤 List of Workflows

The following workflows have been developed in and around the FAIR Chemistry organization:

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  1. pyAnIML pyAnIML Public

    🧪 - Data management framework based on AnIML.

    Python 1

  2. SAS-tools SAS-tools Public

    Various tools to work with and manage data from SAXS and SANS experiments according to the FAIR principles.

    Python 2

  3. pyThermoML pyThermoML Public

    Data management framework based on ThermoML

    Python 1

  4. SAS-workflows SAS-workflows Public

    FAIR workflows for SAXS and SANS data, e.g. conversion of SAXS output (.pdh) to AnIML, data analysis & visualization, upload to DaRUS repository. Implemented as Jupyter Notebooks.

    Jupyter Notebook

Repositories

Showing 10 of 34 repositories
  • md-models Public

    ⚒️ - Rust parser for markdown data models

    FAIRChemistry/md-models’s past year of commit activity
    Rust 2 MIT 1 2 0 Updated Dec 22, 2024
  • CaliPytion Public

    🧑‍🔬 Tool for managing and analyzing data from calibration measurements for subsequent concentration calculaton

    FAIRChemistry/CaliPytion’s past year of commit activity
    Python 0 1 1 0 Updated Dec 19, 2024
  • py-mdmodels Public
    FAIRChemistry/py-mdmodels’s past year of commit activity
    Python 1 0 0 0 Updated Dec 18, 2024
  • animl-specification Public
    FAIRChemistry/animl-specification’s past year of commit activity
    TypeScript 0 1 0 0 Updated Dec 17, 2024
  • md-models-chat Public
    FAIRChemistry/md-models-chat’s past year of commit activity
    TypeScript 0 1 2 0 Updated Dec 13, 2024
  • IRAnalysis Public

    Toolkit for the analysis of Pyridine-adsorbed FT-IR

    FAIRChemistry/IRAnalysis’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Nov 27, 2024
  • chromatopy Public

    🌈 chromatopy is a Python package designed to streamline the processing and analysis of chromatographic data, enabling efficient metadata enrichment and conversion to EnzymeML format for further analysis.

    FAIRChemistry/chromatopy’s past year of commit activity
    Python 2 MIT 0 6 0 Updated Nov 4, 2024
  • FAIRFlow Public
    FAIRChemistry/FAIRFlow’s past year of commit activity
    Python 0 1 0 0 Updated Oct 17, 2024
  • MTPHandler Public

    🔬 mtphandler is Python package for processing, enriching, and converting microtiter plate data into standardized EnzymeML time-course data, ready for data science

    FAIRChemistry/MTPHandler’s past year of commit activity
    Python 0 MIT 1 1 0 Updated Oct 7, 2024
  • pySummerSchool24 Public

    Workshop repository for the CRC 1333 Summer School 2024.

    FAIRChemistry/pySummerSchool24’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Oct 1, 2024
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