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Ultrahigh Resolution Isotope Distribution Calculations
Author(s) -
Rockwood Alan L.,
Van Orden Steven L.,
Smith Richard D.
Publication year - 1996
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/(sici)1097-0231(19960115)10:1<54::aid-rcm444>3.0.co;2-z
Subject(s) - isotope , chemistry , resolution (logic) , scaling , range (aeronautics) , computational physics , fourier transform , function (biology) , algorithm , biological system , statistical physics , analytical chemistry (journal) , computer science , nuclear physics , physics , chromatography , artificial intelligence , materials science , geometry , mathematics , quantum mechanics , evolutionary biology , composite material , biology
A modification of a previously described Fourier‐transform‐based algorithm for calculating isotope distributions is presented. It allows one to calculate ultrahigh resolution isotope distributions on computers having limited memory resources and incudes a peak‐shape function as an inherent part of the calculation. The method zooms‐in on a limited mass range and uses digital filtering to reduce the required array size for the calculation. Alternative methods typically have very unfavorable scaling properties as molecular weight increases, making them unsuitable for this application. At present, the method is probably the only practicable way to calculate ultrahigh resolution isotope distributions of very large molecules using computers having limited memory resources.