Statistical procedures for the determination of linearity, detection limits and measurement uncertainty: a deeper look into SPE-LC-Orbitrap mass spectrometry of pharmaceuticals in wastewater

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Statistical procedures for the determination of linearity, detection limits and measurement uncertainty : a deeper look into SPE-LC-Orbitrap mass spectrometry of pharmaceuticals in wastewater. / Vergeynst, Leendert; K'oreje, Kenneth; De Wispelaere, Patrick; Harinck, Lies; Van Langenhove, Herman; Demeestere, Kristof.

In: Journal of Hazardous Materials, Vol. 323A, 2017, p. 2-10.

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Vergeynst, Leendert ; K'oreje, Kenneth ; De Wispelaere, Patrick ; Harinck, Lies ; Van Langenhove, Herman ; Demeestere, Kristof. / Statistical procedures for the determination of linearity, detection limits and measurement uncertainty : a deeper look into SPE-LC-Orbitrap mass spectrometry of pharmaceuticals in wastewater. In: Journal of Hazardous Materials. 2017 ; Vol. 323A. pp. 2-10.

Bibtex

@article{59c5a4c0f593416988fde395c2bbb98d,
title = "Statistical procedures for the determination of linearity, detection limits and measurement uncertainty: a deeper look into SPE-LC-Orbitrap mass spectrometry of pharmaceuticals in wastewater",
abstract = "This research addresses some critical challenges regarding the validation of a quantitative multi-residue method for pharmaceuticals in wastewater making use of modern SPE-LC-Orbitrap high-resolution mass spectrometry. Particular attention is given to study in detail response linearity, to realistically estimate detection limits, and to express the measurement precision of the analyte concentration, obtained by external calibration. First, linearity of the Orbitrap response showed to be matrix dependent in a counter intuitive way: stronger deviations from linearity were observed for pure solvent standards than for complex matrices like wastewater. Second, detection limits risk to be overestimated for ubiquitously present compounds for which true blank matrix samples are hard to find, leading to false negative findings. A novel and easy applicable methodology is presented to allow a better estimation of detection limits using the response of the natural isotopes. Third, a statistical methodology to estimate the measurement precision of the analyte concentration using basic validation parameters is developed specifically for the context of multi-residue quantification.",
author = "Leendert Vergeynst and Kenneth K'oreje and {De Wispelaere}, Patrick and Lies Harinck and {Van Langenhove}, Herman and Kristof Demeestere",
year = "2017",
doi = "10.1016/j.jhazmat.2016.05.077",
language = "English",
volume = "323A",
pages = "2--10",
journal = "Journal of Hazardous Materials",
issn = "0304-3894",
publisher = "Elsevier BV",

}

RIS

TY - JOUR

T1 - Statistical procedures for the determination of linearity, detection limits and measurement uncertainty

T2 - a deeper look into SPE-LC-Orbitrap mass spectrometry of pharmaceuticals in wastewater

AU - Vergeynst, Leendert

AU - K'oreje, Kenneth

AU - De Wispelaere, Patrick

AU - Harinck, Lies

AU - Van Langenhove, Herman

AU - Demeestere, Kristof

PY - 2017

Y1 - 2017

N2 - This research addresses some critical challenges regarding the validation of a quantitative multi-residue method for pharmaceuticals in wastewater making use of modern SPE-LC-Orbitrap high-resolution mass spectrometry. Particular attention is given to study in detail response linearity, to realistically estimate detection limits, and to express the measurement precision of the analyte concentration, obtained by external calibration. First, linearity of the Orbitrap response showed to be matrix dependent in a counter intuitive way: stronger deviations from linearity were observed for pure solvent standards than for complex matrices like wastewater. Second, detection limits risk to be overestimated for ubiquitously present compounds for which true blank matrix samples are hard to find, leading to false negative findings. A novel and easy applicable methodology is presented to allow a better estimation of detection limits using the response of the natural isotopes. Third, a statistical methodology to estimate the measurement precision of the analyte concentration using basic validation parameters is developed specifically for the context of multi-residue quantification.

AB - This research addresses some critical challenges regarding the validation of a quantitative multi-residue method for pharmaceuticals in wastewater making use of modern SPE-LC-Orbitrap high-resolution mass spectrometry. Particular attention is given to study in detail response linearity, to realistically estimate detection limits, and to express the measurement precision of the analyte concentration, obtained by external calibration. First, linearity of the Orbitrap response showed to be matrix dependent in a counter intuitive way: stronger deviations from linearity were observed for pure solvent standards than for complex matrices like wastewater. Second, detection limits risk to be overestimated for ubiquitously present compounds for which true blank matrix samples are hard to find, leading to false negative findings. A novel and easy applicable methodology is presented to allow a better estimation of detection limits using the response of the natural isotopes. Third, a statistical methodology to estimate the measurement precision of the analyte concentration using basic validation parameters is developed specifically for the context of multi-residue quantification.

UR - http://www.scopus.com/inward/record.url?scp=84998533057&partnerID=8YFLogxK

U2 - 10.1016/j.jhazmat.2016.05.077

DO - 10.1016/j.jhazmat.2016.05.077

M3 - Journal article

VL - 323A

SP - 2

EP - 10

JO - Journal of Hazardous Materials

JF - Journal of Hazardous Materials

SN - 0304-3894

ER -