RamanSPy: A Jupyter Notebook repository from Barahona Research - Applied Math - Imperial - Barahona Research - Applied Math

RamanSPy: An open-source package for Raman Spectroscopy analytics in Python.

Key features

Common data format
Data loaders
Preprocessing methods
Preprocessing pipelining
Preprocessing protocols
Analysis methods
AI & ML integration
Visualisation tools
Datasets
Synthetic data generator
Metrics

Installation

RamanSPy has been published on PyPI and can be installed via pip:

pip install ramanspy

Code example

Below is a simple example of how RamanSPy can be used to load, preprocess and analyse Raman spectroscopic data. Here, we load a data file from a commercial Raman instrument; apply a preprocessing pipeline consisting of spectral cropping, cosmic ray removal, denoising, baseline correction and normalisation; perform spectral unmixing; and visualise the results.

import ramanspy as rp

# load data
image_data = rp.load.witec("<PATH>")

# apply a preprocessing pipeline
pipeline = rp.preprocessing.Pipeline([
    rp.preprocessing.misc.Cropper(region=(700, 1800)),
    rp.preprocessing.despike.WhitakerHayes(),
    rp.preprocessing.denoise.SavGol(window_length=9, polyorder=3),
    rp.preprocessing.baseline.ASPLS(),
    rp.preprocessing.normalise.MinMax()
])
data = pipeline.apply(image_data)

# perform spectral unmixing
nfindr = rp.analysis.unmix.NFINDR(n_endmembers=5)
amaps, endmembers = nfindr.apply(data)

# plot results
rp.plot.spectra(endmembers)
rp.plot.image(amaps)
rp.plot.show()

Documentation

For more information about the functionalities of the package, refer to the online documentation.

Credits

If you use RamanSPy for your research, please cite our paper:

Georgiev, D.; Pedersen, S. V.; Xie, R.; Fernández-Galiana, Á.; Stevens, M. M.; Barahona, M. RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis. ACS Analytical Chemistry 2024, 96(21), 8492-8500, DOI: 10.1021/acs.analchem.4c00383

@article{georgiev2024ramanspy,
    title={RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis},
    author={Georgiev, Dimitar and Pedersen, Simon Vilms and Xie, Ruoxiao and Fern{\'a}ndez-Galiana, Alvaro and Stevens, Molly M and Barahona, Mauricio},
    journal={Analytical Chemistry},
    volume={96},
    number={21},
    pages={8492-8500},
    year={2024},
    doi={10.1021/acs.analchem.4c00383}
}