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Multiobjective optimization of liquid chromatography–triple-quadrupole mass spectrometry analysis of underivatized human urinary amino acids through chemometrics

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Abstract

Optimization of instrumental settings of a triple-quadrupole mass analyzer was performed by Box–Behnken design, support vector machines, and a Pareto-optimality approach. This time-saving, stepped chemometric strategy was used to model the signal response of underivatized human urinary amino acids. Drying gas flow, nebulizer pressure, sheath gas flow, and capillary voltage settings were exhaustively studied beyond the parameters conventionally optimized in triple-quadrupole devices (multiple reaction monitoring transitions, fragmentor and collision energy voltages). The results indicate that the best signal response for high-abundance and low-abundance underivatized amino acids was achieved with drying gas flow of 9 L/min, nebulizer pressure of 60 psi, sheath gas flow of 13 L/min, and capillary voltage of 3000 V. Compared with the widely standardized settings tested, chemometric analysis led to signal intensities 74% and 68% higher for high-abundance and low-abundance amino acids, respectively. The flexibility, speed, and efficiency of this method allows its affordable implementation in all mass spectrometry-based research to obtain superior results compared with those obtained with conventionally optimized mass spectrometry instrumental parameters.

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Acknowledgements

The activity of ES during this research was self-funded. The corresponding author thanks MAS for his kindness in hosting him after hard times at Instituto de Investigación Sanitaria La Fe that greatly facilitated completion of the study. The authors are indebted to Shannon R. Sweeney for further grammar revision; you are great!

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Authors and Affiliations

  1. Department of Chemical Biology, Faculty of Biotechnology, University of Wrocław, F. Joliot-Curie 14a, 50-383, Wrocław, Poland

    Manuel David Peris-Díaz

  2. Institute of Agrochemistry and Food Technology, C/ Catedrático Agustín Escardino 7, 46980, Paterna, Valencia, Spain

    Miguel A. Sentandreu & Enrique Sentandreu

  3. Analytical Unit, Instituto de Investigación Sanitaria La Fe, Ave. Fernando Abril Martorell 106, 46026, Valencia, Spain

    Manuel David Peris-Díaz & Enrique Sentandreu

Authors
  1. Manuel David Peris-Díaz
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  2. Miguel A. Sentandreu
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  3. Enrique Sentandreu
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Corresponding author

Correspondence to Enrique Sentandreu.

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Written informed consent was obtained from the healthy volunteer who donated urine samples. This was not a medical study in any form. Samples were used just to optimize liquid chromatography–mass spectrometry analysis of underivatized urinary amino acids through chemometrics.

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The authors declare that they have no competing interests.

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Peris-Díaz, M.D., Sentandreu, M.A. & Sentandreu, E. Multiobjective optimization of liquid chromatography–triple-quadrupole mass spectrometry analysis of underivatized human urinary amino acids through chemometrics. Anal Bioanal Chem 410, 4275–4284 (2018). https://doi.org/10.1007/s00216-018-1083-x

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  • DOI: https://doi.org/10.1007/s00216-018-1083-x

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