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Related Concept Videos

¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
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¹H NMR Signal Integration: Overview00:58

¹H NMR Signal Integration: Overview

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The intensity of a signal, which can be represented by the area under the peak, depends on the number of protons contributing to that signal. The area under each peak is shown as a vertical line called an integral, with the integral value listed under it, as seen in the proton NMR spectrum of benzyl acetate. Each integral value is divided by the smallest integral value to obtain the ratio of the number of protons producing each signal. The ratio reveals the relative number of protons and not...
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Preparation of Fungal and Plant Materials for Structural Elucidation Using Dynamic Nuclear Polarization Solid-State NMR09:37

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A protocol for preparing 13C,15N-labeled fungal and plant samples for multidimensional solid-state NMR spectroscopy and dynamic nuclear polarization (DNP) investigations is...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR14:44

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

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The NMR-solution structure of a metallochaperone model peptide with Cu (I) was determined, and a detailed protocol from sample preparation and 1D and 2D data collection to a three-dimensional structure is...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Related Experiment Video

Updated: Jan 20, 2026

Preparation of Fungal and Plant Materials for Structural Elucidation Using Dynamic Nuclear Polarization Solid-State NMR
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Preparation of Fungal and Plant Materials for Structural Elucidation Using Dynamic Nuclear Polarization Solid-State NMR

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InterSpin: Integrated Supportive Webtools for Low- and High-Field NMR Analyses Toward Molecular Complexity.

Shunji Yamada1,2, Kengo Ito2, Atsushi Kurotani2

  • 1Graduate School of Bioagricultural Sciences, Nagoya University, 1 Furo-cho, Chikusa-ku, Nagoya, Aichi 464-0810, Japan.

ACS Omega
|August 29, 2019
PubMed
Summary
This summary is machine-generated.

InterSpin offers free web tools and a database for nuclear magnetic resonance (NMR) signal assignment in complex molecules. This system enhances data analysis for food, material, and environmental applications.

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1H NMR: Complex Splitting
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1H NMR: Complex Splitting
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Area of Science:

  • Analytical Chemistry
  • Biophysics
  • Materials Science

Background:

  • Nuclear Magnetic Resonance (NMR) spectroscopy is crucial for analyzing molecular structures.
  • Handling broad spectra from solid-state or low-field NMR presents challenges.
  • Efficient signal assignment is key for diverse applications in food, materials, and environmental science.

Purpose of the Study:

  • To introduce InterSpin, a comprehensive resource for NMR data analysis.
  • To provide accessible web tools and a database for advancing NMR signal assignment.
  • To support the analysis of small molecules to macromolecules across various NMR techniques.

Main Methods:

  • Development and evaluation of preprocessing web tools: sensitivity improvement and peak separation.
  • Creation of the InterSpin Laboratory Information Management System (SpinLIMS) database for standard spectra.
  • Implementation of molecular assignment tools: SpinMacro for macromolecules and InterAnalysis for small molecules.

Main Results:

  • Two novel preprocessing tools enhance signal-to-noise ratio and resolve overlapping peaks.
  • SpinLIMS database provides extensive spectral data searchable under various conditions.
  • SpinMacro and InterAnalysis facilitate accurate assignment of macromolecules and small molecules, respectively.

Conclusions:

  • InterSpin provides integrated, freely accessible tools and a database to advance NMR signal assignment.
  • The system supports diverse applications, from small molecules to macromolecules, in solid and solution states.
  • Database interoperability through SpinLIMS client software promotes data sharing and scientific discovery.