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Enrico Schmidt

Algorithmierung und automatisierte Datenauswertung für die hochauflösende und ultrahochauflösende Massenspektrometrie

Universität Rostock, 2007

Abstract: In this work algorithms are presented, which significant support and accelerate the automated evaluation of high- and ultrahigh resolved mass spectra. Prerequisite for the represented methods is the combinatorial assignment of elemental compositions to a precisely determined ion mass. For a practice-oriented application the number of the determined elemental compositions should be as small as possible. Different filtering methods are described (chemical filters, isotope pattern analysis, fragment analysis) which reduce the solution set. The efficiency of the described methods is demonstrated on several examples.

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