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Potential of dynamically harmonized Fourier transform ion cyclotron resonance cell for high-throughput metabolomics fingerprinting: control of data quality

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Abstract

Due to the presence of pollutants in the environment and food, the assessment of human exposure is required. This necessitates high-throughput approaches enabling large-scale analysis and, as a consequence, the use of high-performance analytical instruments to obtain highly informative metabolomic profiles. In this study, direct introduction mass spectrometry (DIMS) was performed using a Fourier transform ion cyclotron resonance (FT-ICR) instrument equipped with a dynamically harmonized cell. Data quality was evaluated based on mass resolving power (RP), mass measurement accuracy, and ion intensity drifts from the repeated injections of quality control sample (QC) along the analytical process. The large DIMS data size entails the use of bioinformatic tools for the automatic selection of common ions found in all QC injections and for robustness assessment and correction of eventual technical drifts. RP values greater than 106 and mass measurement accuracy of lower than 1 ppm were obtained using broadband mode resulting in the detection of isotopic fine structure. Hence, a very accurate relative isotopic mass defect (RΔm) value was calculated. This reduces significantly the number of elemental composition (EC) candidates and greatly improves compound annotation. A very satisfactory estimate of repeatability of both peak intensity and mass measurement was demonstrated. Although, a non negligible ion intensity drift was observed for negative ion mode data, a normalization procedure was easily applied to correct this phenomenon. This study illustrates the performance and robustness of the dynamically harmonized FT-ICR cell to perform large-scale high-throughput metabolomic analyses in routine conditions.

Analytical performance of FT-ICR instrument equipped with a dynamically harmonized cell.

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Acknowledgments

The authors thank the department of Public Health, University of Liège for providing human urine samples, the “Region Ile-de-France” and Dim Analytics for financial support of the PhD of Baninia Habchi and the Dim ASTREA program for financing the acquisition of the dynamically harmonized cell. The National FT-ICR network (FR 3624 CNRS) providing financial support for conducting the research is also gratefully acknowledged.

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Authors and Affiliations

  1. UMR Ingénierie Procédés Aliments, AgroParisTech, Inra, Université Paris-Saclay, 91300, Massy, France

    Baninia Habchi, Delphine Jouan-Rimbaud Bouveresse, Douglas N. Rutledge & Estelle Rathahao-Paris

  2. Sorbonne Universités, UPMC Univ Paris 06, CNRS, Institut Parisien de Chimie Moléculaire (IPCM), 4 place Jussieu, 75252, Paris, France

    Baninia Habchi, Sandra Alves & Estelle Rathahao-Paris

  3. Human Biomonitoring Research Unit, Luxembourg Institute of Health (LIH), Rue Henri Koch 29, 4354, Esch-sur-Alzette, Luxembourg

    Brice Appenzeller

  4. Muséum National d’Histoire Naturelle, CNRS, UMR7245 MCAM, Sorbonne Universités, 75005, Paris, France

    Alain Paris

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  1. Baninia Habchi
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  2. Sandra Alves
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  4. Brice Appenzeller
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  5. Alain Paris
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  6. Douglas N. Rutledge
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  7. Estelle Rathahao-Paris
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Corresponding authors

Correspondence to Sandra Alves or Estelle Rathahao-Paris.

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Research involving human participants

All procedures performed in this study were in accordance with the ethical standards of the national research committee and with the 1964 Helsinki declaration and its later amendments. The protocol of the NESCaV study was approved by the Ethics Committee of the Faculty of Medicine of the University of Liège (Wallonia) as institutional review board representing the Wallonia part of the study (B70720097541).

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Habchi, B., Alves, S., Jouan-Rimbaud Bouveresse, D. et al. Potential of dynamically harmonized Fourier transform ion cyclotron resonance cell for high-throughput metabolomics fingerprinting: control of data quality. Anal Bioanal Chem 410, 483–490 (2018). https://doi.org/10.1007/s00216-017-0738-3

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  • DOI: https://doi.org/10.1007/s00216-017-0738-3

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