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These are the classes that are required to actually calculate masses starting from formulas and a polymer chemistry definition.
The specifications that configure the way masses are calculated for Oligomers, Polymers and product ions | |
The features needed to model isotopic clusters starting from (elemental-composition, charge) pairs | |
The features needed to shape sets of (peak centroid m/z, intensity) pairs associated to a given charge into a mass spectral pappso;:Trace | |
The features needed to shape a mass peak | |
The features required to configure the shaping of a mass peak centroid into a Gaussian or a Lorentzian fully profiled shape |