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Related Concept Videos

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
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.4K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.4K
¹H NMR Signal Integration: Overview00:58

¹H NMR Signal Integration: Overview

1.7K
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...
1.7K
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.2K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.2K
¹H NMR: Pople Notation01:09

¹H NMR: Pople Notation

1.9K
The Pople nomenclature system classifies spin systems based on the difference between their chemical shifts. Coupled spins are denoted by capital letters with subscripts indicating the number of equivalent nuclei. When the coupled nuclei have well-separated chemical shifts, they are assigned letters that are far apart in the alphabet, such as A and X. When the difference in chemical shifts is small, coupled nuclei are named using adjacent letters of the alphabet (AB, MN, or XY).
A proton...
1.9K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.4K
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...
1.4K

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Updated: Sep 15, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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From Spectra to Structure: AI-Powered 31P NMR Interpretation.

Marvin Alberts1,2,3, Nina Hartrampf2, Teodoro Laino1,3

  • 1IBM Research Europe, Säumerstrasse 4, 8803 Rüschlikon, Switzerland.

Analytical Chemistry
|July 16, 2025
PubMed
Summary
This summary is machine-generated.

We developed an automated method for analyzing Phosphorus-31 nuclear magnetic resonance (31P NMR) spectra. This data-driven approach accurately predicts phosphorus environments, improving spectral interpretation efficiency.

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • 31P NMR spectroscopy is crucial for analyzing phosphorus compounds.
  • Manual spectral interpretation is time-consuming and requires expertise.
  • Existing methods rely on reference tables and empirical comparisons.

Purpose of the Study:

  • To develop a data-driven approach for automated 31P NMR spectral analysis.
  • To provide rapid and accurate predictions of local phosphorus environments.
  • To enhance the efficiency and accuracy of 31P NMR spectral interpretation.

Main Methods:

  • Utilized a curated dataset of experimental and synthetic 31P NMR spectra.
  • Developed a predictive model for local phosphorus environments.
  • Evaluated model performance and robustness across different solvent conditions.

Main Results:

  • Achieved Top-1 accuracy of 53.64% and Top-5 accuracy of 77.69% in predicting local phosphorus environments.
  • Demonstrated robustness across various solvent conditions.
  • Outperformed expert chemists by 25% in spectral assignment tasks.

Conclusions:

  • The data-driven approach significantly automates and improves 31P NMR spectral analysis.
  • Openly available models and datasets facilitate adoption in chemical research.
  • This work advances structure elucidation and 31P NMR interpretation in laboratories.