Deconvolution of fast exchange equilibrium states in NMR spectroscopy using virtual reference standards and probability theory

2020 ◽  
Vol 18 (35) ◽  
pp. 6927-6934
Author(s):  
Xiaozhou Ji ◽  
Nina C. Gonnella ◽  
Dongyue Xin
Keyword(s):  
Probability Theory ◽  
Nmr Spectroscopy ◽  
Reference Standards ◽  
Equilibrium States ◽  
Accurate Prediction ◽  
Exchange Equilibrium ◽  
Virtual Reference ◽  
Fast Exchange ◽  
Giao Calculations

DFT–GIAO calculations combined with probability theory enable accurate prediction of fast exchange equilibrium states based on one experimental NMR dataset.

Effect of 1,10-phenanthroline aromaticity in carboxylic acids:1H NMR spectroscopy, GIAO calculations and thermodynamic properties

2016 ◽  
Vol 1118 ◽  
pp. 279-287 ◽  
Author(s):  
Camila M.B. Machado ◽  
Vanessa F.C. Santos ◽  
Marcia K.D.L. Belarmino ◽  
José A.A. França ◽  
Gustavo L.C. Moura ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Thermodynamic Properties ◽  
Carboxylic Acids ◽  
1H Nmr ◽  
1H Nmr Spectroscopy ◽  
Giao Calculations

Study of stereospecificity of 1H, 13C, 15N and 77Se shielding constants in the configurational isomers of the selenophene-2-carbaldehyde azine by NMR spectroscopy and MP2-GIAO calculations

2011 ◽  
Vol 49 (11) ◽  
pp. 740-748 ◽  
Author(s):  
Andrei V. Afonin ◽  
Dmitry V. Pavlov ◽  
Alexander I. Albanov ◽  
Ekaterina P. Levanova ◽  
Galina G. Levkovskaya
Keyword(s):  
Nmr Spectroscopy ◽  
Shielding Constants ◽  
Giao Calculations

NMR Study of Miscibility in Polyepichlorohydrin/Poly(Vinylmethylether) Blends

1994 ◽  
Vol 67 (4) ◽  
pp. 629-635 ◽  
Author(s):  
K. J. McGrath ◽  
C. M. Roland
Keyword(s):  
Glass Transition ◽  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Glass Transition Temperatures ◽  
129Xe Nmr ◽  
Nmr Study ◽  
Miscible Blends ◽  
Fast Exchange ◽  
Exchange Regime ◽  
Fast Exchange Regime

Abstract 129Xe NMR spectroscopy is employed to demonstrate that polyepichlorohydrin and poly(vinylmethylether), which have virtually equal glass transition temperatures, form thermodynamically miscible blends. This conclusion is drawn from the appearance of a single resonance in the blend spectrum, at a chemical shift differing from that calculated for the fast exchange regime. 13C NMR results are consistent with thermodynamic miscibility, and reflect the similarity of the component dynamics.

Measurement of Very Fast Exchange Rates of Individual Amide Protons in Proteins by NMR Spectroscopy

ChemPhysChem ◽  
2018 ◽  
Vol 20 (2) ◽  
pp. 231-235 ◽  
Author(s):  
Rupashree Dass ◽  
Enrico Corlianò ◽  
Frans A. A. Mulder
Keyword(s):  
Nmr Spectroscopy ◽  
Exchange Rates ◽  
Fast Exchange ◽  
Amide Protons

scholarly journals Development of Identification Test Methods for Triptorelin Acetate and Goserelin Acetate Substances using NMR spectroscopy

2019 ◽  
Vol 9 (1) ◽  
pp. 54-63 ◽  
Author(s):  
S. V Moiseev ◽  
N. E. Kuz’mina ◽  
A. I. Luttseva
Keyword(s):  
Nmr Spectroscopy ◽  
Peptide Hormone ◽  
Test Methods ◽  
Reference Standards ◽  
Identification Test ◽  
Goserelin Acetate ◽  
Natural Peptide ◽  
Triptorelin Acetate ◽  
Nmr Signals ◽  
C Nmr

The work is a continuation of the research on the use of NMR spectroscopy in the quality control of natural peptide hormone-based active substances and their synthetic analogues.The aimof the paper was to develop identification test methods for triptorelin acetate and goserelin acetate substances using NMR spectroscopy that does not require reference standards ‒ with the aim of using the newly developed test methods in pharmacopoeial analysis.Materials and methods:the procedure was developed using two-dimensional NMR spectroscopy (1H-1H gCOSY,1H-13C gHSQC,1H-13C gHMBC).Results:thestudy made it possible to assign1H and13C NMR signals to a specific molecular fragment, and to determine the amino acid composition of each oligopeptide.Conclusions:the authors drew up a table showing structural assignment of NMR signals, which makes it possible to use the NMR method for identification testing of triptorelin acetate and goserelin acetate substances without the use of pharmacopoeial reference standards. The study helped to determine the optimal temperature conditions for recording13C NMR spectra (27 °С and 50 °С for triptorelin acetate and goserelin acetate, respectively). It was demonstrated that13C NMR spectroscopy could be used for identification testing in pharmacopoeial analysis.  

Pronounced stereospecificity of 1 H, 13 C, 15 N and 77 Se shielding constants in the selenophenyl oximes as shown by NMR spectroscopy and GIAO calculations

2009 ◽  
Vol 47 (10) ◽  
pp. 879-884 ◽  
Author(s):  
Andrei V. Afonin ◽  
Dmitry V. Pavlov ◽  
Igor A. Ushakov ◽  
Elena Yu. Schmidt ◽  
Al'bina I. Mikhaleva
Keyword(s):  
Nmr Spectroscopy ◽  
Shielding Constants ◽  
Giao Calculations
Sign in / Sign up

Export Citation Format

Share Document