Provides an interface for different isotope pattern generator methods.
The IsotopePatternGenerator interface allows the developer integrate various isotope pattern generator methods in the OpenMS code. It provides a run() method that generates but does not hold any generated isotope distribution data in the class. Instead it returns an IsotopeDistribution to the caller.
Currently there are two implementations available:
- CoarseIsotopePatternGenerator: a fast implementation of isotopic patterns that generates accurate probabilities for each isotopic peak but ignores the hyperfine isotopic structures (i.e. single peaks will be generated spaced ca. 1 Da apart, thus aggregating the peaks generated by 13C, 15N, 18O etc.).
- FineIsotopePatternGenerator: an implementation for generation of fine resolution (high resolution) isotopic patterns containing the hyperfine isotopic structure. This will produce individual peaks for each element (i.e. the isotopic peaks of 13C, 15N, 18O etc. will all be individually resolved).