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.

Student

Nikos Patikas

Mentors

  • oliveralka
  • Artem Tarasov
  • timosachsenberg
  • Julianus Pfeuffer
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2017