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Published on: March 14, 2013

Guide to Semi-Quantitative Non-Targeted Screening Using LC/ESI/HRMS.

Louise Malm¹, Emma Palm¹, Amina Souihi¹

¹Department of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius väg 16, 114 18 Stockholm, Sweden.

Molecules (Basel, Switzerland)

|July 2, 2021

Summary

Non-targeted screening (NTS) using LC/ESI/HRMS requires semi-quantification for unknown compounds. This tutorial details strategies to improve NTS performance and discusses retrospective analysis.

Keywords:

Ionization NTS strategies decision making quantification

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Published on: April 18, 2019

Area of Science:

Analytical Chemistry
Mass Spectrometry
Chromatography

Background:

Non-targeted screening (NTS) via LC/ESI-HRMS is a powerful alternative to targeted analysis.
Quantifying all compounds in NTS is challenging due to the lack of analytical standards.
Semi-quantification strategies are essential for estimating unknown compound concentrations.

Purpose of the Study:

To provide strategies for semi-quantification in NTS.
To identify factors affecting signal intensity in NTS.
To discuss methods for improving NTS performance and enabling retrospective analysis.

Main Methods:

Utilizing reversed-phase liquid chromatography with electrospray ionization high-resolution mass spectrometry (LC/ESI-HRMS).
Employing semi-quantification strategies for unknown compounds.
Combining positive and negative ionization modes to enhance detection.

Main Results:

Signal intensity is influenced by sample preparation, ionization, and data processing.
Simpler methods in sample preparation and chromatography generally yield better NTS results.
Dual ionization modes (positive and negative) improve overall NTS performance.

Conclusions:

Careful consideration of each analytical step is crucial for accurate semi-quantification in NTS.
Optimized NTS protocols enhance compound detection and enable retrospective analysis.
A checklist for semi-quantitative NTS is provided to guide researchers.