The development of an NMR chemical shift prediction application with the accuracy necessary to grade proton NMR spectra for identity-Reference-Cited by-同舟云学术

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

Published:2009-09-01 Issue:12 Volume:47 Page:1055-1061
ISSN:0749-1581
Container-title:Magnetic Resonance in Chemistry
language:en
Short-container-title:Magn. Reson. Chem.

Author:

Spanton Stephen G.,Whittern David

Publisher

Wiley

Subject

General Materials Science,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/mrc.2512/fullpdf

Reference10 articles.

1. Hose — a novel substructure code

2. IUPAC-International Chemical Identifier www.iupac.org/inchi

3. The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics

4. Mestrelab MestReNova, version 5.2.3 www.mestrelab.com 2008

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1. Efficient Screening of Target‐Specific Selected Compounds in Mixtures by ¹⁹ F NMR Binding Assay with Predicted ¹⁹ F NMR Chemical Shifts;ChemMedChem;2022-05-12

2. Computational simulation of 1 H NMR profiles of complex biofluid analyte mixtures at differential operating frequencies: Applications to low‐field benchtop spectra;Magnetic Resonance in Chemistry;2022-01-17

3. Prediction of chemical shift in NMR: A review;Magnetic Resonance in Chemistry;2021-12-07

4. Transfer Learning from Simulation to Experimental Data: NMR Chemical Shift Predictions;The Journal of Physical Chemistry Letters;2021-04-07

5. Stereo-Aware Extension of HOSE Codes;ACS Omega;2019-04-23

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