Spectra
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align/match peaks of two `Spectrum` objects
Besides the possibility to use binning
to match spectra, another possibility to align/match peaks of two Spectrum
objects could be the following using bipartitte networks:
- start with a bipartite network with all possible edges between
Spetrum
1 and 2 - remove edges between peaks (1-5, a-f) that fall not within the given
ppm
range spanned by two peaks ofSpectrum
1 and 2. Peaks 1-5 and a-f are ordered according to ascending m/z values. - remove edges between peaks (1-5, a-f) that violate the condition of m/z order maintenance (this step reduces the number of combinations in the next step)
- from the resulting network, obtain all combinations of alignment/matching
- calculate the similarity score using a specified
metric
(e.g. NDP) and select the alignment/matching that optimizes the score, calculate average from the different combinations or similar
required input: Spectrum
object 1, Spectrum
object 2, ppm
value (numeric), metric
(character or a function)
see also Watrous et al. (2012), Construction of Molecular MS/MS Networks
in the Methods section.