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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 25 repositories
  • 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 0 1 Updated Jul 1, 2024
  • MTPHandler Public

    Data model and utilities to handel data from spectrophotometric experiments

    FAIRChemistry/MTPHandler’s past year of commit activity
    Python 0 MIT 0 1 0 Updated Jun 30, 2024
  • substance-specifications Public

    Specifications of research data models capturing various chemical substances in different levels of abstraction.

    FAIRChemistry/substance-specifications’s past year of commit activity
    0 MIT 0 0 0 Updated Jun 27, 2024
  • substance-widget Public

    A research data model based ipywidget for querying chemical substances

    FAIRChemistry/substance-widget’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jun 26, 2024
  • chromatopy Public

    🎨 - Python tool for data management and processing of chromatographic data

    FAIRChemistry/chromatopy’s past year of commit activity
    Python 0 MIT 0 4 1 Updated Jun 24, 2024
  • FAIRDaRUS Public
    FAIRChemistry/FAIRDaRUS’s past year of commit activity
    Python 0 0 0 0 Updated May 17, 2024
  • pyThermoML Public

    Data management framework based on ThermoML

    FAIRChemistry/pyThermoML’s past year of commit activity
    Python 1 BSD-2-Clause 0 0 0 Updated May 16, 2024
  • minisymposium-workshop-2024 Public

    Example and data for the Minisymposium 2024 workshop on the 17th of May.

    FAIRChemistry/minisymposium-workshop-2024’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated May 16, 2024
  • FAIRFlowChemistry Public
    FAIRChemistry/FAIRFlowChemistry’s past year of commit activity
    Python 0 1 0 0 Updated May 15, 2024
  • .github Public
    FAIRChemistry/.github’s past year of commit activity
    0 0 0 0 Updated May 14, 2024
View all repositories

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