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, Journal of Information Processing Systems Vol. 35, No. 3, pp. 749-752, Mar. 2014  

https://doi.org/10.5012/bkcs.2014.35.3.749
Keywords: Software, high resolution, Mass spectra, Deuterium exchange
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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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Cite this article
[APA Style]
Lee, S., Cho, Y., & Kim, S. (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. Bulletin of the Korean Chemical Society, 35(3), 749-752. DOI: 10.5012/bkcs.2014.35.3.749.

[IEEE Style]
S. Lee, Y. Cho, S. Kim, "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," Bulletin of the Korean Chemical Society, vol. 35, no. 3, pp. 749-752, 2014. DOI: 10.5012/bkcs.2014.35.3.749.

[ACM Style]
Sunghyup Lee, Yunju Cho, and Sunghwan Kim. 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. Bulletin of the Korean Chemical Society, 35, 3, (2014), 749-752. DOI: 10.5012/bkcs.2014.35.3.749.