TY - JOUR
T1 - Simulation of 2D NMR Spectra of Carbohydrates Using GODESS Software
AU - Kapaev, Roman R.
AU - Toukach, Philip V.
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/6/27
Y1 - 2016/6/27
N2 - 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).
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).
UR - http://www.scopus.com/inward/record.url?scp=84976447859&partnerID=8YFLogxK
U2 - 10.1021/acs.jcim.6b00083
DO - 10.1021/acs.jcim.6b00083
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C2 - 27227420
AN - SCOPUS:84976447859
SN - 1549-9596
VL - 56
SP - 1100
EP - 1104
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
IS - 6
ER -