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

doi:10.5012/bkcs.2014.35.3.749

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

Kyungpook National University

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

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.

Original language	English
Pages (from-to)	749-752
Number of pages	4
Journal	Bulletin of the Korean Chemical Society
Volume	35
Issue number	3
DOIs	https://doi.org/10.5012/bkcs.2014.35.3.749
State	Published - 20 Mar 2014

Keywords

Deuterium exchange
High resolution
Mass spectra
Software

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10.5012/bkcs.2014.35.3.749

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title = "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",

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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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. / Lee, Sunghyup; Cho, Yunju; Kim, Sunghwan.
In: Bulletin of the Korean Chemical Society, Vol. 35, No. 3, 20.03.2014, p. 749-752.

Research output: Contribution to journal › Article › peer-review

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AU - Kim, Sunghwan

PY - 2014/3/20

Y1 - 2014/3/20

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AB - 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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KW - High resolution

KW - Mass spectra

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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

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Keywords

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