Toolkit for the analysis IR spectroscopic data.
IRAnalysis presents, as of now, a toolkit to process, analyze, fit and plot data obtained from FT-IR measurements. All data and analysis steps are stored in a data model which can be later exported to ensure reproducability.
The tool is built on python 3.10. The following packages are required:
- numpy
- pandas
- matplotlib
- scipy
- astropy
- jupyter
- pybaselines
- sdRDM
To install packages with pip or anaconda run either
python -m pip install numpy pandas matplotlib scipy astropy jupyter pybaselinesor
conda install numpy pandas matplotlib scipy astropy jupyter pybaselinesThe datamodel is built with sdRDM. To install either run
python -m pip install sdRDMor build from source
git clone https://github.com/JR-1991/software-driven-rdm.git
cd software-driven-rdm
python3 setup.py installThe tool itself is available from GitHub by running:
git clone https://github.com/FAIRChemistry/IRAnalysis/The current user guide is found in the user_guide.ipynb jupyter notebook.
MIT License
Copyright (c) 2024 FAIR Chemistry
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.