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Target quantification of pharmaceuticals in surface water by large-volume injection liquid chromatography and time-of-flight mass spectrometry: challenges, practical solutions and applicability

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Abstract
Is large-volume injection liquid chromatography combined with high-resolution time-of-flight mass spectrometry suitable for quantification of pharmaceutical residues in surface water? This was the main question of the presented research. Recent developments in multi-residue analytics enabled trace quantification of potential harmful pharmaceuticals in the environment in the ng L-1 to μg L-1 range. The ever growing number of these and other emerging micropollutants requests rapid and sensitive full-spectrum analytical techniques. Full-spectrum high-resolution time-of-flight mass spectrometry (TOF-HRMS) is promising because of its ability to perform trace analysis of a virtually unlimited number of compounds. At the same time, large-volume injection ultra performance liquid chromatography (LVI-UPLC) avoids laborious sample preparation and selective preconcentration. Hence, we aimed to investigate and improve the potential of LVI-UPLC in combination with time-of-flight (TOF) HRMS for target quantification of traces of pharmaceuticals. An optimized and validated novel and rapid analytical method for a broad variety of 69 multi-class pharmaceuticals in surface water is presented. To reach these goals, we investigated and optimized the construction of extracted ion chromatograms (XICs) for peak integration and quantification, and the calculation of the decision limit and detection capability for the validation in HRMS applications. In a systematic research, we showed that maximal sensitivity and selectivity was obtained after optimizing the construction of XICs from the HRMS data. An optimal mass window width of 50 ppm was obtained for a TOF instrument providing a resolving power of 20,000 at full width at half maximum (FWHM). For the validation of HRMS analytical methods, widespread concepts such as the signal-to-noise ratios for the determination of detection and quantification limits have shown to be not always applicable because in some cases almost no noise can be detected anymore. We extended and applied a statistical methodology providing a reliable alternative for the widely used signal-to-noise methodology. The applicability of the validated method for target quantification of the 69 pharmaceuticals in surface water is discussed and illustrated on five Belgian river water samples revealing the occurrence of 17 pharmaceuticals in the ng L-1 to μg L-1 range.
Keywords
Decision limits, Mass window width, Validation, Large-volume injection, High-resolution mass spectrometry, Pharmaceuticals, Micropollutants, Belgian river water, DRUG RESIDUES, ANTIBIOTICS, VALIDATION, ORBITRAP, SAMPLES

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Chicago
Vergeynst, Leendert, Herman Van Langenhove, Pieter Joos, and Kristof Demeestere. 2013. “Target Quantification of Pharmaceuticals in Surface Water by Large-volume Injection Liquid Chromatography and Time-of-flight Mass Spectrometry: Challenges, Practical Solutions and Applicability.” In Proceedings of the 13th International Conference on Environmental Science and Technology, ed. TD Lekkas. Athens, Greece: Global Nest.
APA
Vergeynst, Leendert, Van Langenhove, H., Joos, P., & Demeestere, K. (2013). Target quantification of pharmaceuticals in surface water by large-volume injection liquid chromatography and time-of-flight mass spectrometry: challenges, practical solutions and applicability. In T. Lekkas (Ed.), Proceedings of the 13th International conference on Environmental Science and Technology. Presented at the 13th International conference on Environmental Science and Technology (CEST 2013), Athens, Greece: Global Nest.
Vancouver
1.
Vergeynst L, Van Langenhove H, Joos P, Demeestere K. Target quantification of pharmaceuticals in surface water by large-volume injection liquid chromatography and time-of-flight mass spectrometry: challenges, practical solutions and applicability. In: Lekkas T, editor. Proceedings of the 13th International conference on Environmental Science and Technology. Athens, Greece: Global Nest; 2013.
MLA
Vergeynst, Leendert, Herman Van Langenhove, Pieter Joos, et al. “Target Quantification of Pharmaceuticals in Surface Water by Large-volume Injection Liquid Chromatography and Time-of-flight Mass Spectrometry: Challenges, Practical Solutions and Applicability.” Proceedings of the 13th International Conference on Environmental Science and Technology. Ed. TD Lekkas. Athens, Greece: Global Nest, 2013. Print.
@inproceedings{4251585,
  abstract     = {Is large-volume injection liquid chromatography combined with high-resolution time-of-flight mass spectrometry suitable for quantification of pharmaceutical residues in surface water? This was the main question of the presented research.
Recent developments in multi-residue analytics enabled trace quantification of potential harmful pharmaceuticals in the environment in the ng L-1 to \ensuremath{\mu}g L-1 range. The ever growing number of these and other emerging micropollutants requests rapid and sensitive full-spectrum analytical techniques. Full-spectrum high-resolution time-of-flight mass spectrometry (TOF-HRMS) is promising because of its ability to perform trace analysis of a virtually unlimited number of compounds. At the same time, large-volume injection ultra performance liquid chromatography (LVI-UPLC) avoids laborious sample preparation and selective preconcentration.
Hence, we aimed to investigate and improve the potential of LVI-UPLC in combination with time-of-flight (TOF) HRMS for target quantification of traces of pharmaceuticals. An optimized and validated novel and rapid analytical method for a broad variety of 69 multi-class pharmaceuticals in surface water is presented. To reach these goals, we investigated and optimized the construction of extracted ion chromatograms (XICs) for peak integration and quantification, and the calculation of the decision limit and detection capability for the validation in HRMS applications.
In a systematic research, we showed that maximal sensitivity and selectivity was obtained after optimizing the construction of XICs from the HRMS data. An optimal mass window width of 50 ppm was obtained for a TOF instrument providing a resolving power of 20,000 at full width at half maximum (FWHM).
For the validation of HRMS analytical methods, widespread concepts such as the signal-to-noise ratios for the determination of detection and quantification limits have shown to be not always applicable because in some cases almost no noise can be detected anymore. We extended and applied a statistical methodology providing a reliable alternative for the widely used signal-to-noise methodology.
The applicability of the validated method for target quantification of the 69 pharmaceuticals in surface water is discussed and illustrated on five Belgian river water samples revealing the occurrence of 17 pharmaceuticals in the ng L-1 to \ensuremath{\mu}g L-1 range.},
  articleno    = {CEST2013\_0706},
  author       = {Vergeynst, Leendert and Van Langenhove, Herman and Joos, Pieter and Demeestere, Kristof},
  booktitle    = {Proceedings of the 13th International conference on Environmental Science and Technology},
  editor       = {Lekkas, TD},
  isbn         = {9789607475510},
  issn         = {1106-5516},
  language     = {eng},
  location     = {Athens, Greece},
  pages        = {5},
  publisher    = {Global Nest},
  title        = {Target quantification of pharmaceuticals in surface water by large-volume injection liquid chromatography and time-of-flight mass spectrometry: challenges, practical solutions and applicability},
  year         = {2013},
}

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