scholarly journals The development of an NMR chemical shift prediction application with the accuracy necessary to grade proton NMR spectra for identity

2009 ◽  
Vol 47 (12) ◽  
pp. 1055-1061 ◽  
Author(s):  
Stephen G. Spanton ◽  
David Whittern
Keyword(s):  
Chemical Shift ◽  
Nmr Spectra ◽  
Proton Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction

Monitoring the Ligand Binding Mode by Proton NMR Chemical Shift Differences

ChemMedChem ◽  
2006 ◽  
Vol 1 (11) ◽  
pp. 1197-1199 ◽  
Author(s):  
Srisunder Subramaniam ◽  
Stephen L. Briggs ◽  
Allen D. Kline
Keyword(s):  
Chemical Shift ◽  
Ligand Binding ◽  
Proton Nmr ◽  
Binding Mode ◽  
Nmr Chemical Shift

Origins of the proton NMR chemical shift non-equivalence in the diastereotopic methylene protons of camphanamides

Tetrahedron ◽  
1986 ◽  
Vol 42 (2) ◽  
pp. 617-622 ◽  
Author(s):  
D. Parker ◽  
R.J. Taylor ◽  
G. Ferguson ◽  
A. Tonge
Keyword(s):  
Chemical Shift ◽  
Proton Nmr ◽  
Nmr Chemical Shift

Ab initio study of halogenated diphenyl ethers. NMR chemical shift prediction

2000 ◽  
Vol 38 (12) ◽  
pp. 987-993 ◽  
Author(s):  
Jussi Eloranta ◽  
Jiwei Hu ◽  
Reijo Suontamo ◽  
Erkki Kolehmainen ◽  
Juha Knuutinen
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction ◽  
Diphenyl Ethers

Improving the analysis of NMR spectra tracking pH-induced conformational changes: Removing artefacts of the electric field on the NMR chemical shift

2009 ◽  
Vol 78 (4) ◽  
pp. 971-984 ◽  
Author(s):  
Predrag Kukić ◽  
Damien Farrell ◽  
Chresten R. Søndergaard ◽  
Una Bjarnadottir ◽  
John Bradley ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Electric Field ◽  
Conformational Changes ◽  
Nmr Spectra ◽  
Nmr Chemical Shift

scholarly journals NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction

2013 ◽  
Vol 14 (1) ◽  
pp. 98 ◽  
Author(s):  
Anna Dehof ◽  
Simon Loew ◽  
Hans-Peter Lenhof ◽  
Andreas Hildebrandt
Keyword(s):  
Chemical Shift ◽  
Hybrid Model ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction ◽  
Model Training

Validation of Structural Proposals by Substructure Analysis and13C NMR Chemical Shift Prediction

2002 ◽  
Vol 42 (2) ◽  
pp. 241-248 ◽  
Author(s):  
Jens Meiler ◽  
Erdogan Sanli ◽  
Jochen Junker ◽  
Reinhard Meusinger ◽  
Thomas Lindel ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction ◽  
Substructure Analysis

Chemical shift correlated two-dimensional nmr spectroscopy and its application to solving the proton nmr spectra of oligoribonucleotides

1980 ◽  
Vol 58 (18) ◽  
pp. 1947-1956 ◽  
Author(s):  
Alex D. Bain ◽  
Russell A. Bell ◽  
Jeremy R. Everett ◽  
Donald W. Hughes
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Chemical Shifts ◽  
Proton Nmr ◽  
Two Dimensional

An alternative two-dimensional nmr pulse sequence, (90°–t1/2–90°–t1/2–FID),correlates the chemical shifts of coupled nuclei. The application of this technique to the solution of the complicated proton nmr spectra of oligoribonucleotides is discussed.

CAST/CNMR: highly accurate 13C NMR chemical shift prediction system considering stereochemistry

Tetrahedron ◽  
2003 ◽  
Vol 59 (25) ◽  
pp. 4539-4547 ◽  
Author(s):  
Hiroko Satoh ◽  
Hiroyuki Koshino ◽  
Jun Uzawa ◽  
Tadashi Nakata
Keyword(s):  
Chemical Shift ◽  
13C Nmr ◽  
Prediction System ◽  
Nmr Chemical Shift ◽  
Chemical Shift Prediction
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