scholarly journals Enhanced measurement of residual chemical shift anisotropy for small molecule structure elucidation

2018 ◽  
Vol 54 (34) ◽  
pp. 4254-4257 ◽  
Author(s):  
Yizhou Liu ◽  
Ryan D. Cohen ◽  
Kirk R. Gustafson ◽  
Gary E. Martin ◽  
R. Thomas Williamson
Keyword(s):  
Chemical Shift ◽  
Data Quality ◽  
Structure Analysis ◽  
Small Molecule ◽  
Structure Elucidation ◽  
Chemical Shift Anisotropy ◽  
Molecular Alignment ◽  
Molecule Structure ◽  
Simple Strategy ◽  
Residual Chemical Shift Anisotropy

A simple strategy is introduced to accurately measure residual chemical shift anisotropies (RCSAs) from strong molecular alignment in the mesophase of poly-γ-(benzyl-l-glutamate). The improved data quality greatly enhances the utility of RCSA in small molecule structure analysis.

Determination of Relative Configuration from Residual Chemical Shift Anisotropy

2016 ◽  
Vol 138 (30) ◽  
pp. 9548-9556 ◽  
Author(s):  
Nilamoni Nath ◽  
Manuel Schmidt ◽  
Roberto R. Gil ◽  
R. Thomas Williamson ◽  
Gary E. Martin ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Anisotropy ◽  
Relative Configuration ◽  
Residual Chemical Shift Anisotropy

Current and future deep learning algorithms for MS/MS‐based small molecule structure elucidation

2021 ◽  
Author(s):  
Youzhong Liu ◽  
Thomas De Vijlder ◽  
Wout Bittremieux ◽  
Kris Laukens ◽  
Wouter Heyndrickx
Keyword(s):  
Deep Learning ◽  
Small Molecule ◽  
Structure Elucidation ◽  
Learning Algorithms ◽  
Molecule Structure

Residual Chemical Shift Anisotropy (RCSA): A Tool for the Analysis of the Configuration of Small Molecules

2011 ◽  
Vol 50 (40) ◽  
pp. 9487-9490 ◽  
Author(s):  
Fernando Hallwass ◽  
Manuel Schmidt ◽  
Han Sun ◽  
Adam Mazur ◽  
Grit Kummerlöwe ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Small Molecules ◽  
Chemical Shift Anisotropy ◽  
Residual Chemical Shift Anisotropy

Variable angle NMR spectroscopy and its application to the measurement of residual chemical shift anisotropy

2011 ◽  
Vol 209 (1) ◽  
pp. 19-30 ◽  
Author(s):  
Grit Kummerlöwe ◽  
Stephan L. Grage ◽  
Christina M. Thiele ◽  
Ilya Kuprov ◽  
Anne S. Ulrich ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Chemical Shift Anisotropy ◽  
Variable Angle ◽  
Residual Chemical Shift Anisotropy
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