Generalized characteristics of mass spectra of aromatic compounds and their correlation with the constants of substituants

Mass Spectral Classifiers for Supporting Systematic Structure Elucidation

“…3 Recently, the importance of an appropriate mathematical representation of mass spectra has been demonstrated again. 26,[29][30][31] A spectral feature x j (a spectral invariant) is a number that can be automatically computed from a spectrum.…”

“…Mathematical transformation of mass spectra before applying formal interpretation methods dates back to early applications of multivariate methods for spectra interpretation, library search, and pattern recognition . Recently, the importance of an appropriate mathematical representation of mass spectra has been demonstrated again. ,− A spectral feature x j (a spectral invariant) is a number that can be automatically computed from a spectrum. Algorithms for the calculation of spectral features often contain spectroscopic knowledge or assumptions; usually they make a nonlinear transformation of the original spectral data.…”

Electron Impact Mass Spectra Data Processing for Evaluation of Gas-Phase Reactivity of Cymantrene (Tricarbonyl η5-Cyclopentadienylmanganese) Derivatives

“…Two methods for the numerical evaluation of the relative reactivities of molecules under EI conditions, using the complete mass spectrum, have been proposed. [3][4][5][6][7][8] The first method is based on the calculation of experimental and information mass spectral indices, using all the ions in the mass spectrum. 5,6 The study of several classes of organometallic compounds revealed good correlation between calculated indices and structural and/or electronic features of the molecules.…”

Determination of Spectrum-Structure Correlations Based on Integral Parameters of Mass Spectra

“…trum) as an integral parameter of the mass spectrum [3,4]. It has been shown with the example of some classes of organoelement compounds that these indices correlate with the structural or electronic parameters of the compounds being studied [5][6][7][8][9].In this work, we present a study of the relationship between the integral mass spectral and structural parameters using six classes of organometallic compounds as an example. EXPERIMENTAL Mass spectra were obtained using an MS-890 mass spectrometer (Kratos) with a direct sample injection system at 250 ° C and 70 eV.…”

“…trum) as an integral parameter of the mass spectrum [3,4]. It has been shown with the example of some classes of organoelement compounds that these indices correlate with the structural or electronic parameters of the compounds being studied [5][6][7][8][9].…”