Fast spectral similarity matching based on binary tree distances (Python implementation)
This algorithm calculates the similarity between spectra based on binary trees. The latter are constructed using y-weighted x-values, e.g. using 1D NMR spectra (x: ppm, y: intensity) or chromatograms such as SIC's or TIC's from LC-MS (x: scan time, y: ion counts).
Provided functions for calculating and visualising i) individual binary trees and ii) hierarchical agglomerative clusterings.
Algorithm adopted from DOI: 10.1016/S0003-2670(00)80840-5 and 10.1186/1758-2946-6-9
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