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These are the classes that are required to actually calculate masses starting from formulas and a polymer chemistry definition. Other classes are used to perform mass spectrum-based calculations like deconvolutions.
The mechanics that performs matches between analyte ID : molecular mass dictionary entries and the masses obtained by deconvolution of a mass spectrum | |
The features needed to model isotopic clusters starting from (elemental-composition, charge) pairs. Neutral analytes can have their isotopic cluster modelle by setting the charge to 0 | |
The features needed to shape sets of (peak centroid m/z, intensity) pairs associated to a given charge into a mass spectral pappso;:Trace | |
Struct encapsulates all the parameters needed to configure the low mass deconvolving process | |
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 | |
Abstractions to work with a pair of Oligomer instances |