METHOD FOR IDENTIFICATION OF THE ELEMENTAL COMPOSITION OF SPECIES OF MOLECULES

• Main Authors: RAZUMOVSKI, Evgenia, PFAFF, Hans, STROHALM, Martin
• Format: Patent
• Language: English; French; German
• Published: 09.12.2020
• Subjects: BASIC ELECTRIC ELEMENTS; ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS; ELECTRICITY

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 isotopic 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, wherein the first subscore addresses all peaks in the identification mass spectrum which are not identified in the measured or neutral mass spectrum and the second subscore addresses all peaks in the measured or neutral mass spectrum which are not identified in the identification mass spectrum. Final scores are calculated from the subscores. An elemental composition of the candidate species is determined having calculated final scores of the highest values.