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Thurman EM, Ferrer I, Blotevogel J, et al. Analysis of hydraulic fracturing flowback and produced waters using accurate mass: identification of ethoxylated surfactants. Anal Chem. 2014;86(19):9653-61doi: 10.1021/ac502163k.
Thurman, E. M., Ferrer, I., Blotevogel, J., & Borch, T. (2014). Analysis of hydraulic fracturing flowback and produced waters using accurate mass: identification of ethoxylated surfactants. Analytical chemistry, 86(19), 9653-61. https://doi.org/10.1021/ac502163k
Thurman, E Michael, et al. "Analysis of hydraulic fracturing flowback and produced waters using accurate mass: identification of ethoxylated surfactants." Analytical chemistry vol. 86,19 (2014): 9653-61. doi: https://doi.org/10.1021/ac502163k
Thurman EM, Ferrer I, Blotevogel J, Borch T. Analysis of hydraulic fracturing flowback and produced waters using accurate mass: identification of ethoxylated surfactants. Anal Chem. 2014 Oct 07;86(19):9653-61. doi: 10.1021/ac502163k. Epub 2014 Sep 16. PMID: 25164376.
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Anal Chem. 2014 Oct 07;86(19):9653-61. doi: 10.1021/ac502163k. Epub 2014 Sep 16.

Analysis of hydraulic fracturing flowback and produced waters using accurate mass: identification of ethoxylated surfactants.

Analytical chemistry

E Michael Thurman, Imma Ferrer, Jens Blotevogel, Thomas Borch

Affiliations

  1. Center for Environmental Mass Spectrometry, Department of Environmental Engineering, University of Colorado , Boulder, Colorado 80309, United States.

PMID: 25164376 DOI: 10.1021/ac502163k

Abstract

Two series of ethylene oxide (EO) surfactants, polyethylene glycols (PEGs from EO3 to EO33) and linear alkyl ethoxylates (LAEs C-9 to C-15 with EO3-EO28), were identified in hydraulic fracturing flowback and produced water using a new application of the Kendrick mass defect and liquid chromatography/quadrupole-time-of-flight mass spectrometry. The Kendrick mass defect differentiates the proton, ammonium, and sodium adducts in both singly and doubly charged forms. A structural model of adduct formation is presented, and binding constants are calculated, which is based on a spherical cagelike conformation, where the central cation (NH4(+) or Na(+)) is coordinated with ether oxygens. A major purpose of the study was the identification of the ethylene oxide (EO) surfactants and the construction of a database with accurate masses and retention times in order to unravel the mass spectral complexity of surfactant mixtures used in hydraulic fracturing fluids. For example, over 500 accurate mass assignments are made in a few seconds of computer time, which then is used as a fingerprint chromatogram of the water samples. This technique is applied to a series of flowback and produced water samples to illustrate the usefulness of ethoxylate "fingerprinting", in a first application to monitor water quality that results from fluids used in hydraulic fracturing.

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