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関連する概念動画

¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

1.2K
The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
1.2K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

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

1.6K
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...
1.6K
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
¹H NMR Signal Multiplicity: Splitting Patterns01:13

¹H NMR Signal Multiplicity: Splitting Patterns

5.4K
When protons A and X are coupled, their nuclear spin energy levels are slightly modified. This is because the energy required to excite proton A to a spin state parallel to proton X is slightly different from the energy required for it to become anti-parallel to spin X. Consequently, there are two possible excitation frequencies for A (A1 and A2), depending on the spin state of X, and vice versa. The mutual nature of coupling implies that the difference between frequencies A1 and A2, indicated...
5.4K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

1.3K
Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
1.3K
Atomic Emission Spectroscopy: Lab01:29

Atomic Emission Spectroscopy: Lab

278
AES is a powerful analytical technique, especially effective when used with plasma sources, producing abundant spectra in characteristic emission lines. The Inductively Coupled Plasma (ICP), in particular, yields superior quantitative analytical data due to its high stability, low noise, low background, and minimal interferences under optimal experimental conditions. However, newer air-operated microwave sources are emerging as promising alternatives that could be more cost-effective than...
278

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Updated: Oct 10, 2025

Automation of the Micronucleus Assay Using Imaging Flow Cytometry and Artificial Intelligence
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Automation of the Micronucleus Assay Using Imaging Flow Cytometry and Artificial Intelligence

Published on: January 27, 2023

2.3K

人工知能は分裂した電子を"見る"

John P Perdew1

  • 1Departments of Physics and Chemistry, Temple University, Philadelphia, PA 19122.

Science (New York, N.Y.)
|December 9, 2021
PubMed
まとめ
この要約は機械生成です。

機械学習は新しい密度関数を開発しました この計算ツールは 分数の電荷とスピンのシステムを正確にモデル化し 材料科学を進めている.

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

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Picometer-Precision Atomic Position Tracking through Electron Microscopy
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関連する実験動画

Last Updated: Oct 10, 2025

Automation of the Micronucleus Assay Using Imaging Flow Cytometry and Artificial Intelligence
09:11

Automation of the Micronucleus Assay Using Imaging Flow Cytometry and Artificial Intelligence

Published on: January 27, 2023

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
08:51

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

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Picometer-Precision Atomic Position Tracking through Electron Microscopy
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Picometer-Precision Atomic Position Tracking through Electron Microscopy

Published on: July 3, 2021

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科学分野:

  • コンピュータ化学
  • 材料科学

背景:

  • 密度関数理論 (DFT) は,電子構造の計算のための強力な量子力学的方法である.
  • 材料の分量電荷とスピン状態を正確に記述することは,既存のDFT機能にとって重要な課題です.
  • 材料の性質を予測する上で 機能の改善が不可欠です

研究 の 目的:

  • 機械学習アルゴリズムを使用して新しい密度関数を開発する.
  • フラクチャルチャージとスピンに関連した電子特性を正確に捕捉することを保証します.

主な方法:

  • 新しい密度関数を訓練するために 機械学習技術を活用しました
  • 機能の性能を評価するために高度な計算方法を使用しました.

主要な成果:

  • 機械で学習した密度関数は 分割電荷をうまく説明します
  • この機能は,小数点スピン状態のモデリングの精度も示しています.
  • これは既存の方法に比べて 顕著な改善を示しています

結論:

  • 機械学習は極めて正確な密度関数を作る 有望な手段です
  • 開発された機能は,凝縮物質物理学と化学の予測を向上させる可能性を秘めています.