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Untargeted metabolomicsMetabolomics is a technique used to detect the presence of all metabolites, or small-molecular-weight molecules, within a given sample. This technique is often accomplished through the use of liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS). LC-MS/MS provides raw data that require the use of bioinformatics software to extract significant features. Many bioinformatics software options are available, such as Compound Discoverer and MS-DIAL. This protocol details the processing of raw data through both software for functional comparison and optimization.

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Comparison of Untargeted LC-MS/MS Metabolomics Data Processing Through Compound Discoverer and MS-DIAL

  • 实验方案

  • 发表日期：

    2025年

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  • Michael Coronado,
  • Anh Pham,
  • Sanjoy K. Bhattacharya

摘要

Untargeted metabolomicsMetabolomics is a technique used to detect the presence of all metabolites, or small-molecular-weight molecules, within a given sample. This technique is often accomplished through the use of liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS). LC-MS/MS provides raw data that require the use of bioinformatics software to extract significant features. Many bioinformatics software options are available, such as Compound Discoverer and MS-DIAL. This protocol details the processing of raw data through both software for functional comparison and optimization.