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相关概念视频

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

654
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
654
Chemical Symbols01:09

Chemical Symbols

8.5K
A chemical symbol is an abbreviation that is used to indicate an element or an atom of an element. For example, the symbol for mercury is Hg. We use the same symbol to indicate one atom of mercury (microscopic domain) or to label a container of many atoms of the element mercury (macroscopic domain).
Some symbols are derived from the common name of the element; others are abbreviations of the name in another language. Most symbols have one or two letters, but three-letter symbols have been used...
8.5K
NMR Spectrometers: Overview01:20

NMR Spectrometers: Overview

1.1K
NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...
1.1K
Mass Spectrometers01:16

Mass Spectrometers

5.6K
This lesson details the instrumentation of a mass spectrometer—a physical instrument to perform mass spectrometry on analyte molecules and record the characteristic mass spectra. This is achieved via three chief functions:
5.6K
Mass Spectrum01:23

Mass Spectrum

2.0K
A mass spectrum is the graphical representation of the relative abundance of the charged fragments in an analyte plotted against their mass-to-charge ratio (m/z). The plot's x axis represents the ratio of the mass of the charged fragment to the elementary charge it carries. The y axis of the plot represents the relative abundance of each charged species. The relative abundance is calculated from the signal intensity of each charged species recorded at the detector. The most intense signal...
2.0K
Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

5.3K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass.  One common type of ionization, known as electrospray ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave...
5.3K

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Updated: Jul 11, 2025

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
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雪球2.0:用于ChemDataExtractor的通用材料数据解析器

Qingyang Dong1, Jacqueline M Cole1,2

  • 1Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge CB3 0HE, U.K.

Journal of chemical information and modeling
|November 7, 2023
PubMed
概括
此摘要是机器生成的。

雪球2.0是一个新的机器学习句子解析器,它改进了从科学文献中自动提取化学数据的功能. 它增强了以数据为导向的材料发现的文本挖掘,以更好的性能和用户友好性.

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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学的计算化学
  • 自然语言处理自然语言处理.

背景情况:

  • 在科学文献中越来越多的化学数据需要自动提取方法.
  • 像ChemDataExtractor这样的软件工具包促进了数据提取,从而产生了对高效文本挖掘解析器的需求.

研究的目的:

  • 为了介绍雪球2.0,一个半监督的机器学习句子解析器.
  • 为了增强自动化化学信息提取的数据驱动材料发现.

主要方法:

  • 开发了雪球2.0,一个半监督的机器学习算法用于句子解析.
  • 使用来自期刊文章的半导体带隙数据验证了解析器的性能.
  • 将雪球2.0与之前的版本进行比较,并将其集成到ChemDataExtractor 2.0.0中.

主要成果:

  • 与之前的版本相比,雪球2.0的回忆率增加了15-20%.
  • 当集成到ChemDataExtractor 2.0.0中时,在大多数配置中实现了更好的性能.
  • 展示了更好的概括性,学习效率和用户友好性.

结论:

  • 雪球2.0为ChemDataExtractor提供了高级解析功能,改进了自动数据提取管道.
  • 解析器可以在没有额外培训的情况下有效提取化学性质.
  • 雪球2.0代表了材料科学研究文本挖掘的重大进步.