Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Nuclear Magnetic Resonance (NMR): Overview01:07

Nuclear Magnetic Resonance (NMR): Overview

2.6K
Nuclear magnetic resonance (NMR) is a phenomenon exhibited by certain nuclei that can absorb characteristic radio frequency radiation under certain conditions. NMR has been extensively applied in molecular spectroscopy and medical diagnostic imaging. In both these applications, the molecule or subject under study is placed in a magnetic field and irradiated with radio frequency energy.
NMR spectroscopy generates a spectrum where the characteristic absorption frequencies of the sample are...
2.6K
Applications Of NMR In Biology01:25

Applications Of NMR In Biology

3.7K
Nuclear magnetic resonance (NMR) spectroscopy is a very valuable analytical technique for researchers. It has been used for more than 50 years as an analytical tool. F. Bloch and E. Purcell formulated NMR in 1946 and won the 1952 Nobel Prize in Physics  for their work. Biological macromolecules such as proteins, nucleic acids, lipids, and organic molecules including pharmaceutical compounds, can be studied using this versatile tool that exploits the magnetic properties of certain nuclei.
3.7K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.1K
Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

731
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
731
Nuclear Overhauser Enhancement (NOE)01:07

Nuclear Overhauser Enhancement (NOE)

740
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
740
Atomic Nuclei: Magnetic Resonance01:05

Atomic Nuclei: Magnetic Resonance

684
The number of nuclear spins aligned in the lower energy state is slightly greater than those in the higher energy state. In the presence of an external magnetic field, as the spins precess at the Larmor frequency, the excess population results in a net magnetization oriented along the z axis. When a pulse or a short burst of radio waves at the Larmor frequency is applied along the x axis, the coupling of frequencies causes resonance and flips the nuclear spins of the excess population from the...
684

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Cadmium induced oxalic acid secretion and its role in metal uptake and detoxification mechanisms in Phanerochaete chrysosporium.

Applied microbiology and biotechnology·2014
Same author

[AS-PCR assay for 20 mtDNA SNP typing and haplotype frequency].

Fa yi xue za zhi·2014
Same author

Identification of ANKK1 rs1800497 variant in schizophrenia: new data and meta-analysis.

American journal of medical genetics. Part B, Neuropsychiatric genetics : the official publication of the International Society of Psychiatric Genetics·2014
Same author

Predictors of consistent condom use among Chinese female sex workers: an application of the protection motivation theory.

Health care for women international·2014
Same author

Overexpression of PEP-19 suppresses angiotensin II-induced cardiomyocyte hypertrophy.

Journal of pharmacological sciences·2014
Same author

Altered brain network modules induce helplessness in major depressive disorder.

Journal of affective disorders·2014
Same journal

Multimodal feature fusion for molecular property classification.

Journal of cheminformatics·2026
Same journal

P2MAT: A machine learning (ML) driven software for Property Prediction of MATerial.

Journal of cheminformatics·2026
Same journal

Computational design of low-volatility lubricants for space using interpretable machine learning.

Journal of cheminformatics·2026
Same journal

OpenStats: how to combine statistics and research data management (RDM) to leverage efficient scientific data analysis by guided statistics.

Journal of cheminformatics·2026
Same journal

Unified heterogeneity-aware benchmark of drug synergy prediction: a cross-study analysis of traditional machine learning and graph deep learning models.

Journal of cheminformatics·2026
Same journal

Count your bits: fingerprint benchmarking to assess broad chemical space representation.

Journal of cheminformatics·2026
See all related articles

Related Experiment Video

Updated: Jul 19, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

15.5K

DeepSAT: Learning Molecular Structures from Nuclear Magnetic Resonance Data.

Hyun Woo Kim1,2, Chen Zhang1,3, Raphael Reher1,4

  • 1Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA.

Journal of Cheminformatics
|August 7, 2023
PubMed
Summary
This summary is machine-generated.

DeepSAT, a new AI tool, uses Nuclear Magnetic Resonance (NMR) spectra to rapidly identify molecular structures. This neural network system accelerates drug discovery and chemical research by predicting compound scaffolds from NMR data.

Keywords:
Convolutional neural networkNuclear magnetic resonanceStructure prediction

More Related Videos

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
14:44

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

9.6K
The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation
09:35

The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation

Published on: July 17, 2018

9.0K

Related Experiment Videos

Last Updated: Jul 19, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

15.5K
Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
14:44

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

9.6K
The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation
09:35

The Identification of Sea Lamprey Pheromones Using Bioassay-Guided Fractionation

Published on: July 17, 2018

9.0K

Area of Science:

  • Chemistry
  • Biochemistry
  • Computational Biology

Background:

  • Molecular structure identification is crucial for understanding chemical diversity and drug discovery.
  • Nuclear Magnetic Resonance (NMR) based structure elucidation is complex and time-consuming, requiring extensive expertise.
  • Existing spectral databases have limitations in scope and accessibility for novel compounds.

Purpose of the Study:

  • To develop an efficient computational tool for molecular structure identification using NMR data.
  • To overcome the limitations of traditional NMR analysis and spectral databases.
  • To accelerate the process of identifying molecular structures for chemical and biomedical research.

Main Methods:

  • Introduction of DeepSAT, a neural network-based system for structure annotation and scaffold prediction.
  • Utilizing 1H-13C HSQC NMR spectra as input.
  • Direct extraction of chemical features from NMR spectra to identify molecular structures.

Main Results:

  • DeepSAT successfully identifies related known compounds directly from 1H-13C HSQC spectra.
  • The system efficiently assists in the elucidation of molecular structures.
  • Demonstrates potential for accelerating the identification of small molecules.

Conclusions:

  • DeepSAT offers a novel, AI-driven approach to accelerate molecular structure identification.
  • The system enhances the utility of NMR spectroscopy in chemical and drug discovery workflows.
  • DeepSAT is poised to significantly impact chemical and biomedical research by speeding up structure elucidation.