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Computer processing and interpretation of mass spectral information. VIII —ariadna system
Author(s) -
Sukharev Yu. N.,
Nekrasov Yu. S.,
Molgachova N. S.,
Tepfer E. E.
Publication year - 1991
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210260913
Subject(s) - computer science , interpretation (philosophy) , ion , range (aeronautics) , software , molecule , chemistry , computational physics , statistical physics , computational chemistry , physics , materials science , programming language , organic chemistry , composite material
The structure of a laboratory system for processing and interpreting mass spectral data intended to solve a wide range of analytical problems (determination of the composition and structure of molecules, isotopic analysis, etc) and research problems (study of the structure and reactivity of ions in the gas phase) is described and its functional possibilities are discussed. The basic software of the system includes both methods for calculation of elemental compositions of ions with the use of masses and amplitudes of isotopic peaks and methods for establishing spectralstructural correlations based on information theory and molecular graph theory.