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相关概念视频

Infrared (IR) Spectroscopy: Overview01:09

Infrared (IR) Spectroscopy: Overview

1.5K
When electromagnetic radiation passes through a material, atoms or molecules transition from a lower to a higher energy state by absorbing radiation corresponding to the energy difference between the two states. The absorption of infrared (IR) radiation causes transitions between vibrational energy levels in a molecule. Therefore, IR spectroscopy is a useful analytical tool for determining the molecular structure of molecules.
Different compounds display unique properties due to their...
1.5K
IR Frequency Region: Fingerprint Region01:03

IR Frequency Region: Fingerprint Region

762
IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the...
762
IR Spectrum01:19

IR Spectrum

933
When infrared (IR) radiation passes through a molecule, the bonds stretch or bend by absorbing the radiation. This absorption creates the molecule's absorption spectrum, which is the plot of its percentage transmittance versus wavenumber.
Transmittance is defined as the ratio of the radiant power passing through a sample to that from the radiation's source. Multiplying the transmittance by 100 gives the percent transmittance (%T), which varies between 100% (no absorption) and 0%...
933
IR Spectrometers01:25

IR Spectrometers

1.1K
There are two main infrared (IR) spectrophotometers: dispersive IR spectrometers and Fourier transform infrared (FTIR) spectrometers. In a dispersive IR spectrometer, a beam of infrared radiation produced by a hot wire is divided into two parallel equal-intensity beams using mirrors. One beam passes through the sample, while another is a reference beam. The beams then move through the monochromator, which separates the radiations into a continuous spectrum of different frequencies. The...
1.1K
IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

1.9K
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...
1.9K
IR Frequency Region: X–H Stretching01:24

IR Frequency Region: X–H Stretching

914
In IR spectroscopy, signals produced by the X−H bonds (such as C−H, O−H, or N−H) can be observed in the frequency range of  2700–4000 cm–1. The C−H stretching vibration forms sharp bands in the region 2850–3000 cm–1. The presence of the O−H stretching vibration leads to the forming of an absorption band in the frequency range 3650–3200 cm−1. At the same time, N−H stretching can be confirmed by absorption bands in...
914

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相关实验视频

Updated: Jun 6, 2025

Infrared Degenerate Four-wave Mixing with Upconversion Detection for Quantitative Gas Sensing
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Infrared Degenerate Four-wave Mixing with Upconversion Detection for Quantitative Gas Sensing

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深度学习用于生成阶段调节的红外光谱.

Gyoung S Na1

  • 1Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea.

Analytical chemistry
|November 22, 2024
PubMed
概括
此摘要是机器生成的。

这项研究引入了一种新的相位感知机器学习方法,用于生成红外 (IR) 频谱,考虑分子相位依赖. 新方法准确地预测复杂分子的红外光谱,优于现有方法.

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High-definition Fourier Transform Infrared FT-IR Spectroscopic Imaging of Human Tissue Sections towards Improving Pathology
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Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
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Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy

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Infrared Degenerate Four-wave Mixing with Upconversion Detection for Quantitative Gas Sensing
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Infrared Degenerate Four-wave Mixing with Upconversion Detection for Quantitative Gas Sensing

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High-definition Fourier Transform Infrared FT-IR Spectroscopic Imaging of Human Tissue Sections towards Improving Pathology
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High-definition Fourier Transform Infrared FT-IR Spectroscopic Imaging of Human Tissue Sections towards Improving Pathology

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Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
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Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy

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科学领域:

  • 计算化学计算化学
  • 机器学习在化学中的应用
  • 频谱学是一种光谱学.

背景情况:

  • 红外 (IR) 光谱对于化学化合物识别至关重要.
  • 当前的模拟方法往往忽视相位依赖性,限制了准确性.
  • 加快红外光谱分析对于化学科学至关重要.

研究的目的:

  • 开发一种高效的,阶段感知机器学习方法,用于生成阶段调节的红外光谱.
  • 为了解决假定气相分子的现有方法的局限性.
  • 为了能够准确地预测现实世界复杂分子的红外光谱.

主要方法:

  • 设计了一种新的阶段感知图形神经网络.
  • 该网络与用于频谱生成的变压器解码器相结合.
  • 该方法从二维分子结构生成相调节的红外光谱.

主要成果:

  • 提出的方法成功地产生了相调节的红外光谱.
  • 它是第一个已知的红外光谱生成器,用于考虑相位的复杂分子.
  • 在大型基准数据集上超越了最先进的方法.

结论:

  • 开发的阶段感知机器学习方法显著推进了红外光谱模拟.
  • 这种方法通过考虑阶段性来提供更准确和更现实的红外光谱.
  • 公共可用的实施方便进一步的研究和应用.