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Updated: Jul 28, 2025

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
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一个分子离子的红外光谱图书馆用于代谢物识别

Kas J Houthuijs1, Giel Berden1, Udo F H Engelke2

  • 1Institute for Molecules and Materials, FELIX Laboratory, Radboud University, Nijmegen 6525 ED, The Netherlands.

Analytical chemistry
|June 1, 2023
PubMed
概括

一个新的红外离子光谱学 (IRIS) 光谱计算库有助于识别小分子. 这种工具与质谱学 (MS) 结合,在实验数据中成功识别了75%的代谢物,使得未知化合物的发现成为可能.

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An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a low-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.
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