This repository contains code and data used for the MRS Fall 2023 tutorial
Data and code are provided for educational purposes only. If you use any of the data presented here, please cite the relevant publications listed below.
For peptides UV-Vis data, please cite the following paper : DOI: 10.1039/D2DD00017B (Paper) Digital Discovery, 2022, 1, 427-439
For code and data related to the clustering notebook, please cite the following papers : DOI: 10.1039/D2DD00025C (Paper) Digital Discovery, 2022, 1, 502-510 and DOI: 10.1039/D3DD00105A (Paper) Digital Discovery, 2023, 2, 1471-1483
fpca.ipynb contains the code related to functional PCA examples on UV-Vis spectroscopy. This can be run using the Google colab.
functional_clustering_*.ipynb contains code related to functional clustering examples on UV-Vis spectra and synthetic Gaussian peaks examples. To run these two notebooks, create a conda environment by following the instructions here.