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Updated: Jan 8, 2026

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes
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DLQMA:一个深度学习框架,用于对复杂碳化合物混合物的定性和定量NMR分析

Wenbo Dong1,2, Xingchen Liu1, Danni Xun1

  • 1State Key Laboratory of Coal Conversion, Institute of Coal Chemistry Chinese Academy of Sciences, 27 South Taoyuan Road, Taiyuan 030001, People's Republic of China.

Analytical chemistry
|December 19, 2025
PubMed
概括

深度学习用于定性和定量混合物分析 (DLQMA) 使用人工智能从NMR光谱识别和量化复杂混合物中的化合物. 这种自动化方法消除了对外部标准的需求,改善了高吞吐量分析.

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NMR Spectroscopy of Benzene Derivatives

Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling...
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For solutions containing mixtures of different cations, the identity of each cation can be determined by qualitative analysis. This technique involves a series of selective precipitations with different chemical reagents, each reaction producing a characteristic precipitate for a specific group of cations. Metal ions within a group are further separated by varying the pH, heating the mixture to redissolve a precipitate, or adding other reagents to form complex ions.
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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...
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