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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 3
BKCSDE 35(3)
March 20, 2014 

Development and Application of a Software Tool for the Interpretation of Organic Mixtures' Spectra – Hydrogen Deuterium Exchange (STORM-HDX) to Interpret APPI HDX MS Spectra
Sunghyup Lee, Yunju Cho, Sunghwan Kim*
Software, High resolution, Mass spectra, Deuterium exchange
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.
749 - 752
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