Several indices have been developed to characterize isomeric differences, degree of isomerization and spectral similarity in mass spectra. An index (S), based on absolute value distance, is developed to describe the similarity of two spectra. Two indices (α and β) were developed to characterize the maximum degree of isomerization between two isomers under mass spectrometric conditions. Another index was derived from the former ones to characerize differences between spectra (D). The effect of random errors (i.e. reproducibility) on these indices was also checked. Comparison of spectra of various pairs of isomers indicated that the developed formulae are efficient for isomer characterization. The same indices can be used, not only for comparing isomers, but also for the quantitative comparison of complex mixtures (based either on mass spectra or on chromatograms).
|Number of pages||7|
|Journal||Rapid Communications in Mass Spectrometry|
|Publication status||Published - jan. 1 1996|
ASJC Scopus subject areas
- Analytical Chemistry
- Organic Chemistry