Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software

Roman R. Kapaev; Philip V. Toukach

doi:10.1021/acs.jcim.6b00083

Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software

Roman R. Kapaev
, Philip V. Toukach

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

24 Scopus citations

Abstract

Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of ¹H and ¹³C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated ¹H and ¹³C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as ¹H-¹H TOCSY, COSY/COSY-DQF/COSY-RCT, and ¹H-¹³C edHSQC, HSQC-COSY, HSQC-TOCSY, and HMBC. Peaks in the simulated 2D spectra are color-coded and labeled according to the signal assignment and can be exported in JCAMP-DX format. Peak widths are estimated empirically from the structural features. GODESS is available free of charge via the Internet at the platform of the Carbohydrate Structure Database project (http://csdb.glycoscience.ru).

Original language	English
Pages (from-to)	1100-1104
Number of pages	5
Journal	Journal of Chemical Information and Modeling
Volume	56
Issue number	6
DOIs	https://doi.org/10.1021/acs.jcim.6b00083
State	Published - 27 Jun 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.

Funding

Research and development of 2D NMR prediction engine were funded by the Russian Foundation for Basic Research, grant 15- 04-01065. Visualization of 2D NMR data and web service were funded by Russian Science Foundation, grant 14-50-00126. The authors thank Luc Patiny and Andres Mauricio for help with the integration of GODESS and the cheminfo.org online NMR viewer.

Funders	Funder number
Russian Foundation for Basic Research	15- 04-01065
Russian Science Foundation	14-50-00126

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10.1021/acs.jcim.6b00083

Cite this

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abstract = "Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of 1H and 13C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated 1H and 13C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as 1H-1H TOCSY, COSY/COSY-DQF/COSY-RCT, and 1H-13C edHSQC, HSQC-COSY, HSQC-TOCSY, and HMBC. Peaks in the simulated 2D spectra are color-coded and labeled according to the signal assignment and can be exported in JCAMP-DX format. Peak widths are estimated empirically from the structural features. GODESS is available free of charge via the Internet at the platform of the Carbohydrate Structure Database project (http://csdb.glycoscience.ru).",

author = "Kapaev, \{Roman R.\} and Toukach, \{Philip V.\}",

note = "Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",

year = "2016",

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AB - Glycan Optimized Dual Empirical Spectrum Simulation (GODESS) is a web service, which has been recently shown to be one of the most accurate tools for simulation of 1H and 13C 1D NMR spectra of natural carbohydrates and their derivatives. The new version of GODESS supports visualization of the simulated 1H and 13C chemical shifts in the form of most 2D spin correlation spectra commonly used in carbohydrate research, such as 1H-1H TOCSY, COSY/COSY-DQF/COSY-RCT, and 1H-13C edHSQC, HSQC-COSY, HSQC-TOCSY, and HMBC. Peaks in the simulated 2D spectra are color-coded and labeled according to the signal assignment and can be exported in JCAMP-DX format. Peak widths are estimated empirically from the structural features. GODESS is available free of charge via the Internet at the platform of the Carbohydrate Structure Database project (http://csdb.glycoscience.ru).

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Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software

Abstract

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Funding

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