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Critical evaluation of MS acquisition conditions and identification process in LC-Q-Orbitrap-MS for non-targeted analysis: pesticide residues as case of study

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Abstract

In routine measurements, the length of analysis time and the number of samples analysed during a given time unit are crucial. Additionally, the analytical method used has to provide reliable results and be able to identify and quantify any compound present in the matrix. High-resolution equipment, including Orbitrap analysers, is commonly used for non-targeted determinations. However, researchers still rely on trial and error to achieve the best acquisition conditions on the mass spectrometer, which is a tedious and time-consuming process that can lead to errors. Moreover, tentative compound identification, particularly when using a non-targeted approach, heavily depends on commercial databases. All of these issues can ultimately result in incomplete identification of compounds in the study matrix. In this framework, the study presented here has a dual objective: to use the experimental design tool to optimise critical parameters in mass spectrometry using LC-Q-Orbitrap-MS equipment when working in a non-targeted approach and to compare the mzCloud™ and ChemSpider™ commercial databases included in Compound Discoverer software with TraceFinder home-made databases generated to evaluate the ability to identify compounds. The study’s noteworthy findings reveal that employing an experimental design has facilitated rapid optimisation of the mass spectrometer’s multiplexing and loop parameters. Furthermore, the study highlights that the lack of harmonisation in commercial databases poses a disadvantage in the identification of compounds, leading to superior results when using home-made databases. In the latter databases, around 80% of the compounds were identified, which is approximately twice the number identified in commercial databases (around 40% in the best case with ChemSpider™).

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Funding

AMJC acknowledges the Grant (RYC2021-031993-I) funded by MCIN/AEI/501100011033 and “European Union NextGeneration EU/PRTR”. RLR acknowledges to the Andalusia Ministry of Economic Transformation, Industry, Knowledge and Universities for financial support from “Ayudas para Captación, Incorporación y Movilidad de Capital Humano de I + D + i (PAIDI 2020)”.

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Authors and Affiliations

  1. Department of Analytical Chemistry, University of Granada, Granada, Spain

    Ana M. Jimenez-Carvelo

  2. Department of Chemistry and Physics, Research Centre for Mediterranean Intensive Agrosystems and Agri-Food Biotechnology (CIAMBITAL), Agri-Food International Campus of Excellence (CeiA3), University of Almeria, Almeria, Spain

    Ana M. Jimenez-Carvelo, Rosalía López-Ruiz, Roberto Romero-González & Antonia Garrido-Frenich

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  1. Ana M. Jimenez-Carvelo
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  2. Rosalía López-Ruiz
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  3. Roberto Romero-González
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  4. Antonia Garrido-Frenich
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Correspondence to Rosalía López-Ruiz.

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Jimenez-Carvelo, A.M., López-Ruiz, R., Romero-González, R. et al. Critical evaluation of MS acquisition conditions and identification process in LC-Q-Orbitrap-MS for non-targeted analysis: pesticide residues as case of study. Anal Bioanal Chem 415, 6269–6277 (2023). https://doi.org/10.1007/s00216-023-04903-4

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  • DOI: https://doi.org/10.1007/s00216-023-04903-4

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