title: Prediction of the doubly charged ion pattern by modelling the high- and low-resolution mass spectra of isotopomeric forms.
abstract: The presence of doubly charged ions in mass spectra is detected only occasionally because their clusters are observed more rarely than singly charged ones. The patterns connected with doubly charged ions are located in the spectrum below M/2. The narrow shapes of such patterns as well as overlapping with other bands generate significant problems in their interpretation. The method described here is based on modelling of the isotopomeric form of single- and double-charged mass ion clusters. The present work attempts to explain the generation of the double charge disotopomeric patterns of high- as well as low-resolution spectra. Predicting the high-resolution mass cluster is simpler than calculations of the low-resolution cluster. The high-resolution cluster may represent the initial form of low-resolution pattern formation.
authors.affiliation: Department of Inorganic Chemistry, University of Technology and Life Sciences, Seminaryjna 3, 85-326 Bydgoszcz, Poland. andygor@utp.edu.pl
authors.forename: Andrzej J
authors.initials: AJ
authors.lastname: Goraczko
mesh_terms: D000465:Algorithms; D016000:Cluster Analysis; D007477:Ions / Q000032:analysis / Q000737:chemistry* / Q000145:classification; D013058:Mass Spectrometry / Q000379:methods*; D008956:Models, Chemical; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000032:analysis / Q000737:chemistry; D015203:Reproducibility of Results; D012643:Selenium / Q000032:analysis / Q000737:chemistry
chemical_list: D007477:Ions; D009942:Organometallic Compounds; D012643:Selenium