Abstract
New software was developed for the assignment of elemental formulae based on high-resolution mass spectra and subsequent hydrogen/deuterium exchange data. Entire peaks in high-resolution mass spectra were grouped by their Kendrick mass defect values, and the weighted RMS deviations between theoretical and experimental values were used to determine elemental formulae. After this initial assignment, formulae containing deuterium atoms were sorted in order to interpret hydrogen/deuterium exchange spectra. The software was successfully applied to hydrogen/deuterium exchange spectra of resins and aromatic fractions from heavy crude oil.
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