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Inductive Effects on Chemical Shift: Overview01:27

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The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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Artificial intelligence: machine learning for chemical sciences.

Akshaya Karthikeyan1, U Deva Priyakumar1

  • 1Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, 500 032 India.

Journal of Chemical Sciences (Bangalore, India)
|December 27, 2021
PubMed
Summary
This summary is machine-generated.

Modern machine learning (ML) methods are experiencing a resurgence in molecular sciences, offering faster and more accurate solutions than traditional computational approaches for various applications.

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2026-06-19T13:39:19.510960+00:00

Keywords:
Deep learningcomputational chemistrycomputational materialsdrug designmachine learningmolecular designneural networks

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