SAMOP 2021 – scientific programme

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MS: Fachverband Massenspektrometrie

MS 9: New Developments II

MS 9.3: Talk

Friday, September 24, 2021, 11:45–12:00, H2

Development of a Python application for isotope pattern analysis of small metal complexes measured with an Orbitrap analyzer and electrospray ionization — •Anna Kogiomtzidis, Julia Stadler, Michael Steppert, and Clemens Walther — Institute of Radioecology and Radiation Protection, Leibniz University Hannover, Germany

Isotope pattern analysis is a well established method for the evaluation of mass spectral data. Especially in metabolomics and proteomics it is widely used. While these research fields concentrate mainly on relatively large biomolecules, this work focuses on metal ions complexed by anorganic or small organic ligands. This type of compound is relevant for instance in the context of radioecology when studying the transport behavior of radionuclides in different chemical environments.

A Python module plus graphical interface was developed to assist with the investigation of metal complexes by mass spectrometry. The application includes two main functionalities. First, an algorithm was implemented to scan mass spectra for peak groups matching a given isotope pattern in order to identify compounds possibly containing an element of interest. Second, it is possible to search for specific chemical species defined by molecular formulas. Further, some additional features including data preprocessing and calculation of possible sum formulas for a given signal are available.

The software was tested with several solutions of europium, zirconium and uranium with natural isotope abundances to examine a range of different isotopic configurations.