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関連する概念動画

NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

3.5K
The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
3.5K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.6K
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...
1.6K
Spectroscopy of Carboxylic Acid Derivatives01:26

Spectroscopy of Carboxylic Acid Derivatives

3.1K
Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...
3.1K
IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

5.1K
When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
5.1K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

3.2K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
3.2K
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

8.6K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent of conjugation in...
8.6K

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関連する実験動画

Updated: Feb 28, 2026

A Multimodal Wide-Field Fourier-Transform Raman Microscope
06:48

A Multimodal Wide-Field Fourier-Transform Raman Microscope

Published on: December 30, 2025

564

SPECTRE：小分子アノテーションのためのマルチモーダルスペクトルTransformer

Wangdong Xu1, Byeol Ryu2, Anthony Tong1

  • 1Department of Computer Science and Engineering, University of California San Diego, La Jolla, California 92093, United States.

Journal of chemical information and modeling
|February 25, 2026
PubMed
まとめ

SPECTREは、新しいAIモデルであり、核磁気共鳴（NMR）スペクトルの解釈を自動化することにより、天然物創薬を加速します。このツールは、製薬研究における構造アノテーションと検索の精度を向上させます。

キーワード:
天然物創薬核磁気共鳴スペクトル解析構造アノテーションAI機械学習化学情報学計算化学分子モデリング

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A Multimodal Imaging Framework to Advance Phenotyping of Living Label-free Breast Cancer Cells
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A Multimodal Wide-Field Fourier-Transform Raman Microscope
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A Multimodal Wide-Field Fourier-Transform Raman Microscope

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Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures
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科学分野:

  • 化学
  • 計算生物学
  • 創薬

背景:

  • 天然物（NP）は、ペニシリンや抗がん剤などの医薬品開発に不可欠です。
  • 核磁気共鳴（NMR）分光法は、NPの化学構造を決定するために不可欠です。
  • 手動でのNMRスペクトル解釈は時間がかかり、専門的な専門知識が必要です。

研究 の 目的:

  • SPECTRE、NMRデータからの構造アノテーションのためのTransformerベースの計算ツールの紹介。
  • NMRデータからの構造複製およびアノテーションの精度と効率の向上。
  • 化学者が仮説生成を支援するための解釈可能な洞察の提供。

主な方法:

  • 多様なNMRデータを使用した構造アノテーションのための新しいTransformerベースモデルの開発。
  • 分子バイナリフィンガープリントの最適化、衝突のない分子バイナリフィンガープリントの作成による候補検索の強化。
  • サブ構造レベルの解釈のためのファイングレイン類似性マップの実装。

主要な成果:

  • SPECTREは、大規模データセット（526,163分子）で最先端の80%トップ1アノテーション精度を達成しました。
  • このツールは、サブ構造解釈を可能にする初のファイングレイン類似性マップを提供します。
  • 新しいフィンガープリンティング方法を使用した分子候補の検索精度の向上。

結論:

  • SPECTREは、天然物の構造解明プロセスを大幅に加速します。
  • モデルの解釈可能性機能は、化学者に貴重なガイダンスを提供します。
  • SPECTREは、創薬および化学分析のための計算ツールにおける重要な進歩を表しています。