Prediction of 13C NMR chemical shifts by artificial neural network. I. Partial charge model as atomic descriptor

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/j.chemolab.2016.01.010 ◽

2016 ◽

Vol 152 ◽

pp. 62-68 ◽

Author(s):

Ilya I. Kiryanov ◽

Farit H. Mukminov ◽

Arthur R. Tulyabaev ◽

Leonard M. Khalilov

Keyword(s):

Neural Network ◽

Artificial Neural Network ◽

13C Nmr ◽

Chemical Shifts ◽

Partial Charge ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Charge Model ◽

Partial Charge Model ◽

Artificial Neural

Download Full-text

An approach to predict the 13C NMR chemical shifts of acrylonitrile copolymers using artificial neural network

European Polymer Journal ◽

10.1016/j.eurpolymj.2006.09.014 ◽

2007 ◽

Vol 43 (1) ◽

pp. 156-163 ◽

Author(s):

Jaspreet Kaur ◽

Ajaib S. Brar

Keyword(s):

Neural Network ◽

Artificial Neural Network ◽

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Artificial Neural ◽

Acrylonitrile Copolymers

Download Full-text

ChemInform Abstract: Neural Network Prediction of 13C NMR Chemical Shifts of Alkanes.

10.1002/chin.199604287 ◽

2010 ◽

Vol 27 (4) ◽

pp. no-no

Author(s):

D. SVOZIL ◽

J. POSPICHAL ◽

V. KVASNICKA

Keyword(s):

Neural Network ◽

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Neural Network Prediction ◽

Network Prediction

Download Full-text

ChemInform Abstract: Fast Determination of 13C NMR Chemical Shifts Using Artificial Neural Networks.

10.1002/chin.200102234 ◽

2001 ◽

Vol 32 (2) ◽

pp. no-no

Author(s):

J. Meiler ◽

R. Meusinger ◽

M. Will

Keyword(s):

Neural Networks ◽

Artificial Neural Networks ◽

13C Nmr ◽

Chemical Shifts ◽

Fast Determination ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Artificial Neural

Download Full-text

Neural Network Prediction of 13C NMR Chemical Shifts of Substituted Benzenes

Monatshefte für Chemie - Chemical Monthly ◽

10.1007/pl00010287 ◽

1999 ◽

Vol 130 (9) ◽

pp. 1089-1095

Author(s):

Jens Meiler ◽

Reinhard Meusinger ◽

Martin Will

Keyword(s):

Neural Network ◽

13C Nmr ◽

Chemical Shifts ◽

Substituted Benzenes ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Neural Network Prediction ◽

Network Prediction

Download Full-text

Theoretical evidence for the major isomers of fullerene C84 based on 13C NMR chemical shifts

New Journal of Chemistry ◽

10.1039/b004944l ◽

2000 ◽

Vol 24 (10) ◽

pp. 741-743 ◽

Author(s):

Guangyu Sun ◽

Miklos Kertesz

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Theoretical Evidence

Download Full-text

Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01425-x ◽

1997 ◽

Vol 265 (1-2) ◽

pp. 55-59 ◽

Author(s):

Martin Kaupp ◽

Olga L. Malkin ◽

Vladimir G. Malkin

Keyword(s):

13C Nmr ◽

Electron Correlation ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

Download Full-text

ChemInform Abstract: Comparative Study of 13C NMR Chemical Shifts of Anisoles and Thioanisoles.

10.1002/chin.199323040 ◽

2010 ◽

Vol 24 (23) ◽

pp. no-no

Author(s):

V. BALIAH ◽

V. PREMASAGAR ◽

M. UMA ◽

A. MANGALAMUDAIYAR

Keyword(s):

Comparative Study ◽

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

Download Full-text

ChemInform Abstract: Substituent Influences on the Stability of the Ring and Chain Tautomers in 1,3-O,N-Heterocyclic Systems: Characterization by 13C NMR Chemical Shifts, PM3 Charge Densities, and Isodesmic Reactions

10.1002/chin.200139024 ◽

2010 ◽

Vol 32 (39) ◽

pp. no-no

Author(s):

Kari Neuvonen ◽

Ferenc Fueloep ◽

Helmi Neuvonen ◽

Andreas Koch ◽

Erich Kleinpeter ◽

...

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Isodesmic Reactions ◽

Nmr Chemical Shifts ◽

Charge Densities ◽

13C Nmr Chemical Shifts ◽

Download Full-text

13C NMR chemical shifts of ovalifoliene and related compounds with the 2,3-seco-alloaromadendrane skeleton: Structure of (+)-9α-acetoxyovalifoliene, a plant growth inhibitor

Phytochemistry ◽

10.1016/0031-9422(81)83028-2 ◽

1981 ◽

Vol 20 (5) ◽

pp. 1065-1068 ◽

Author(s):

Akihiko Matsuo ◽

Kazunori Atsumi ◽

Kazumi Nadaya ◽

Mitsuru Nakayama ◽

Shûichi Hayashi

Keyword(s):

Plant Growth ◽

13C Nmr ◽

Chemical Shifts ◽

Growth Inhibitor ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Plant Growth Inhibitor ◽

Related Compounds ◽

Skeleton Structure

Download Full-text

13C NMR Chemical Shifts of Heterocycles: 3∗. Empirical Substituent Effects in 2-Halomethyl-2-hydroxy-tetrahydrofurans and -5,6-tetrahydro-4H-pyrans

Spectroscopy Letters ◽

10.1080/00387019608007056 ◽

1996 ◽

Vol 29 (4) ◽

pp. 631-640 ◽

Author(s):

Marcos A.P. Martins

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Substituent Effects ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

Download Full-text