In mass spectrometry the isotope pattern of an unknown molecule consists a powerful analytical tool to identify its molecular formula. Modern technological advancements led to a resolution increase in mass spectrometers. This enables mass spectrometers to distinguish parts of a molecule's isotopic fine structure.
To determine whether a presumed molecular formula is observed within a mass spectrum the theoretical isotope pattern of the formula needs to be calculated.
OpenMS implements only one theoretical isotope pattern generator that calculates a low resolution version of the isotopic structure. The additional information that a mass spectrometer provides may be absent in a low resolution theoretical isotope pattern and potentially restricts scientists of excluding possible identities of a certain molecule.
This proposal aims to enrich the OpenMS isotope distribution class with the implementation of three new algorithms for calculating high-resolution isotope patterns.
Ιt proposes an algorithm that belongs in the class of polynomial multiplication methods and two algorithms that consist variations of the Fourier transform methods.