Data for Magnetstein paper & web application.
For more info about Magnetstein, go here.
The most important file here is estimation.py. This script contains the code for estimation of proportions for all the experiments (1-11).
Folders starting from the word experiment contain raw data, scripts used for preprocessing and preprocessed data.
Script spectra_visualisation.py contains code for creating visualisations (included in folder visualisations/).
Script AvRE_calculation.py contains code for computing averaged relative error.
Script default_parameters_search.py checks which values of parameters give the least overall error among all the experiments.
In folder heatmaps/ there are visualisations showing influence of
If you use data from this repository, please cite:
Domżał, B., Nawrocka, E.K., Gołowicz, D., Ciach, M.A., Miasojedow, B., Kazimierczuk, K., & Gambin, A. (2023). Magnetstein: An Open-Source Tool for Quantitative NMR Mixture Analysis Robust to Low Resolution, Distorted Lineshapes, and Peak Shifts. Analytical Chemistry. DOI: 10.1021/acs.analchem.3c03594.