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Updated: Jul 26, 2025

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
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IDSL.CSA:复合光谱分析用于非目标代谢学数据集的化学注释

Sadjad Fakouri Baygi1, Yashwant Kumar2, Dinesh Kumar Barupal1

  • 1Department of Environmental Medicine and Public Health, Icahn School of Medicine at Mount Sinai, New York, New York 10029, United States.

Analytical chemistry
|June 13, 2023
PubMed
概括

新的软件IDSL.CSA改进了使用MS1数据对非目标代谢组的化学注释. 这促进了高分辨率质谱分析的进步,使得没有MS2碎片化光谱的更广泛的生物发现成为可能.

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Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
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Mass Spectrum: Interpretation

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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Mass Spectrometers

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