The formation of numerical generalized characteristics (indices) of mass spectra by using one or two experimental parameters (mass numbers and/or ion peak amplitudes) is suggested. The influence of the measuring error of peak amplitudes on the statistical characteristics of indices was studied. It was ascertained by four classes of organometallic compounds that within an isolated class the value of each index is distributed by a normal law. The possibility of using mass spectral indices for the identification of unknown compounds is demonstrated.
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 spectrakstructural correlations based on information theory and molecular graph theory.
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