Thermo Fisher Scientific (Bremen) Gmbh

Thermo Fisher (Bremen) Gmbh

Thermo Fisher Scientific Gmbh

Martin Strohalm

Hans Pfaff

Evgenia Razumovski

In one aspect, a method for detecting the labelling state of unknown species of molecules M contained in a sample exposed to a non-changing isotope labelling process using mass spectrometry is described.

Method for detecting the labelling state of unknown species of molecules

Methods of identification of at least one most likely elemental composition of at least one species of molecules contained in a sample and/or originated from a sample by at least one ionisation process are provided. The method includes measuring a mass spectrum of the sample and may include reducing the measured mass spectrum to a neutral mass spectrum. The method further includes determining for a peak of interest a set of candidate species of molecules which have an expected peak with a peak position within a peak position tolerance range in the corresponding measured mass spectrum or neutral mass spectrum. An identification mass spectrum is identified for each candidate species and a range of peak positions is determined of all peaks of the identification mass spectrum. Two subscores of candidate species are determined by comparing the identification spectra with the measured or neutral mass spectrum and final scores are calculated from the subscores. An elemental composition of the candidate species is determined having calculated final scores of the highest values.

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Bremen, Germany

Martin Strohalm