ramanchada2

Harmonising Raman spectroscopy: meant to fill the gap between the theoretical Raman analysis and the experimental Raman spectroscopy by providing means to compare data of different origin.

• 📖 Documentation
• ⚗️ Examples

If you find ramanchada2 useful, please consider giving it a ⭐ on GitHub!

Mini quick start with Conda

NOTICE: See the next section for more details and examples with venv-managed virtual environments.

Install Miniforge if you don't have Conda already installed, then run the following:

git clone https://github.com/h2020charisma/ramanchada2.git
cd ramanchada2
conda env create
conda activate ramanchada2
jupyter notebook

Quick start

Clone the repo using https

git clone https://github.com/h2020charisma/ramanchada2.git

or by using ssh

git clone [email protected]:h2020charisma/ramanchada2.git

and go inside

cd ramanchada2  # make sure you are in ramanchada2 directory

Make sure you have virtualenv module and create a virtual environment

virtualenv .venv  # create virtual environment

# activate the virtual environment
source .venv/bin/activate  # on linux
.venv\Scripts\activate  # on windows

Install the package in editable mode and its development dependencies by running:

pip install -e .
pip install autopep8 flake8 jupyter mypy pdoc pytest tox
hash -r  # make sure the newly created environment is in use

In order to create a jupyter kernel, from the already activated virtual environment execute following command:

ipython kernel install --name=ramanchada2 --user  # set up a new jupyter kernel

The kernel can be removed by:

jupyter kernelspec remove ramanchada2

A jupyter server can be started from anywhere -- no need to activate the virtual environment:

jupyter-notebook

or

jupyter-lab

A web browser with jupyter should start automaticaly.

Credits

If you use ramanchada2 in your research, please cite the following paper:

Georgiev, G., Coca-Lopez, N., Lellinger, D., Iliev, L., Marinov, E., Tsoneva, S., Kochev, N., Bañares, M. A., Portela, R. and Jeliazkova, N. (2025), Open Source for Raman Spectroscopy Data Harmonization. J Raman Spectrosc. https://doi.org/10.1002/jrs.6789

@article{georgiev2025ramanchada2,
author = {Georgiev, G. and Coca-Lopez, N. and Lellinger, D. and Iliev, L. and Marinov, E. and Tsoneva, S. and Kochev, N. and Bañares, M. A. and Portela, R. and Jeliazkova, N.},
title = {Open Source for Raman Spectroscopy Data Harmonization},
journal = {Journal of Raman Spectroscopy},
keywords = {calibration, data processing, NeXus, Orange data mining, Python},
doi = {https://doi.org/10.1002/jrs.6789},
url = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jrs.6789},
eprint = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/pdf/10.1002/jrs.6789}
}

Acknowledgement

🇪🇺 This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No. 952921.