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Compound identification in forensic toxicological analysis with untargeted LC-MS-based techniques.

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Untargeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) is crucial for toxicology. Tandem mass spectral library searching offers a sensitive and specific method for identifying compounds in complex samples.

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Area of Science:

  • Analytical Chemistry
  • Toxicology
  • Mass Spectrometry

Background:

  • Untargeted LC-MS/MS is essential for systematic toxicological analysis.
  • Compound identification relies on mass spectrometric data, including m/z, isotopic patterns, retention times, and fragmentation.
  • Analytical features are stored in comprehensive libraries and databases.

Purpose of the Study:

  • To highlight the importance of tandem mass spectral library searching for compound identification in toxicology.
  • To discuss the capabilities of current databases in terms of sensitivity, specificity, robustness, and instrument independence.
  • To explore the applicability of different data acquisition techniques in toxicological screening.

Main Methods:

  • Utilizing untargeted liquid chromatography-tandem mass spectrometry (LC-MS/MS).
  • Employing tandem mass spectral library searching for compound identification.
  • Comparing data-dependent acquisition (DDA) and data-independent acquisition (DIA) techniques.

Main Results:

  • Tandem mass spectral library search is the most competent approach for compound identification.
  • State-of-the-art databases demonstrate high sensitivity, specificity, robustness, and instrument independence.
  • Both low- and high-resolution instruments are effective for developing screening workflows.
  • Data-dependent acquisition is preferred for automated data acquisition, while data-independent acquisition offers superior detection sensitivity.

Conclusions:

  • Tandem mass spectral library searching is a highly effective method for toxicological compound identification.
  • LC-MS/MS workflows, utilizing both DDA and DIA, are crucial for modern toxicological analysis.
  • The development of advanced databases enhances the reliability and efficiency of toxicological screening.