Erratum to: “Modeling of NMR spectra and signal assignment using real-time DFT/GIAO calculations”

Abstract Computer-aided analysis and preprocessing of spectral data is a prerequisite for any study of molecular structures by Nuclear Magnetic Resonance (NMR) spectroscopy. The data processing stage usually involves a considerable dedication of time and expert knowledge to cope with peak picking, resonance signal assignment and calculation of structure parameters. A significant part of the latter step is performed in an automated way. However, in peak picking and resonance assignment a multistage manual assistance is still essential. The work presented here is focused on the theoretical modeling and analyzing the assignment problem by applying heuristic approaches to the NMR spectra recorded for RNA structures containing irregular regions.

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Quick measurement of 1H–19F scalar couplings from the complex NMR spectra by real-time spin edition

Chemical Physics Letters ◽

10.1016/j.cplett.2015.10.025 ◽

2015 ◽

Vol 640 ◽

pp. 157-160 ◽

Cited By ~ 8

Author(s):

N. Lokesh ◽

S.L. Sachin ◽

Sandeep Kumar Mishra ◽

N. Suryaprakash

Keyword(s):

Real Time ◽

Nmr Spectra ◽

Scalar Couplings ◽

Quick Measurement

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Real-time broadband proton-homodecoupled CLIP/CLAP-HSQC for automated measurement of heteronuclear one-bond coupling constants

RSC Advances ◽

10.1039/c6ra14329f ◽

2016 ◽

Vol 6 (91) ◽

pp. 87848-87855 ◽

Cited By ~ 14

Author(s):

István Timári ◽

Lukas Kaltschnee ◽

Mária H. Raics ◽

Felix Roth ◽

Nicholle G. A. Bell ◽

...

Keyword(s):

Real Time ◽

Nmr Spectra ◽

Coupling Constants ◽

Extra Cost ◽

New Method ◽

Measurement Time ◽

Automated Measurement

A new method is proposed that allows broadband homonuclear decoupled CLIP/CLAP-HSQC NMR spectra to be acquired at virtually no extra cost in measurement time.

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Carbon-13 and nitrogen-15 NMR spectra of cis- and trans-azobenzene, 4-monosubstituted and 4,4'-disubstituted trans-azobenzenes

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19821112 ◽

1982 ◽

Vol 47 (4) ◽

pp. 1112-1120 ◽

Cited By ~ 36

Author(s):

Antonín Lyčka

Keyword(s):

Nmr Spectra ◽

Chemical Shifts ◽

Coupling Constants ◽

Downfield Shift ◽

Signal Assignment ◽

In Series ◽

Characteristic Values ◽

The Individual ◽

Cis And Trans ◽

Trans Azobenzene

13C and 15N NMR spectra of cis- and trans-azobenzene, 4-substituted trans-azobenzenes (N(CH3)2; NH2; OH; OCH3; CH3; Br; NO2) and 4,4'-disubstituted trans-azobenzenes (OH; NO2; NH2; OH; N(CH3)2, CH3; N(CH3)2, NO2) were measured. In comparison with trans-azobenzene, cis-azobenzene exhibits a downfield shift of nitrogen and C(1) signals and an upfield one of the C(2) and C(4) signals. The individual coupling constants nJ(15N13C) in 4-substituted and 4,4'-disubstituted trans-azobenzenes, respectively, have characteristic values and can be used for carbon signal assignment. With 4-substituted trans-azobenzenes, the 15N substitution chemical shifts of the nitrogen of the azo-bond were determined and their additivity in series of 4,4'-disubstituted trans-azobenzenes was proved.

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