Selective and fast analysis of chlorinated paraffins in the presence of chlorinated mono-, di-, and tri-olefins with the R-based automated spectra evaluation routine (RASER)

Knobloch, Marco C.; Mathis, Flurin; Mendo Diaz, Oscar; Stalder, Urs; Bigler, Laurent; Kern, Susanne; Bleiner, Davide; Heeb, Norbert V.

doi:10.1021/acs.analchem.2c02240

Please use this identifier to cite or link to this item: https://doi.org/10.21256/zhaw-26807

Publication type:	Article in scientific journal
Type of review:	Peer review (publication)
Title:	Selective and fast analysis of chlorinated paraffins in the presence of chlorinated mono-, di-, and tri-olefins with the R-based automated spectra evaluation routine (RASER)
Authors:	Knobloch, Marco C. Mathis, Flurin Mendo Diaz, Oscar Stalder, Urs Bigler, Laurent Kern, Susanne Bleiner, Davide Heeb, Norbert V.
et. al:	No
DOI:	10.1021/acs.analchem.2c02240 10.21256/zhaw-26807
Published in:	Analytical Chemistry
Issue:	94
Page(s):	13777
Pages to:	13784
Issue Date:	2022
Publisher / Ed. Institution:	American Chemical Society
ISSN:	0003-2700 1520-6882
Language:	English
Subjects:	Carbon; Cluster chemistry; Isotopes; Materials; Plastics
Subject (DDC):	540: Chemistry
Abstract:	Chlorinated paraffins (CPs) are complex mixtures consisting of various C homologues (nC ≈ 10–30) and Cl homologues (nCl ≈ 2–20). Technical CP mixtures are produced on a large scale (>106 t/y) and are widely used such as plasticizers in plastic and coolants in metalwork. Since 2017, short-chain CPs (C10–C13) are classified as persistent organic pollutants (POPs) by the Stockholm Convention but longer-chain CPs are not regulated. Analysis of technical CP mixtures is challenging because they consist of hundreds of homologues and millions of constitutional isomers and stereoisomers. Furthermore, such mixtures can also contain byproducts and transformation products such as chlorinated olefins (COs). We applied a liquid-chromatography method coupled to an atmospheric pressure chemical ionization technique with a high-resolution mass detector (LC-APCI-Orbitrap-MS) to study CP and CO homologues in two plastic materials. Respective mass spectra can contain up to 23,000 signals from 1320 different C–Cl homologue classes. The R-based automated spectra evaluation routine (RASER) was developed to efficiently search for characteristic ions in these complex mass spectra. With it, the time needed to evaluate such spectra was reduced from weeks to hours, compared to manual data evaluation. Unique sets of homologue distributions could be obtained from the two plastic materials. CPs were found together with their transformation products, the chlorinated mono-olefins (COs), di-olefins (CdiOs), and tri-olefins (CtriOs) in both plastic materials. Based on these examples, it can be shown that RASER is an efficient and selective tool for evaluating high-resolution mass spectra of CP mixtures containing hundreds of homologues.
URI:	https://digitalcollection.zhaw.ch/handle/11475/26807
Fulltext version:	Published version
License (according to publishing contract):	Licence according to publishing contract
Restricted until:	2023-09-28
Departement:	Life Sciences and Facility Management
Organisational Unit:	Institute of Chemistry and Biotechnology (ICBT)
Appears in collections:	Publikationen Life Sciences und Facility Management

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Knobloch, M. C., Mathis, F., Mendo Diaz, O., Stalder, U., Bigler, L., Kern, S., Bleiner, D., & Heeb, N. V. (2022). Selective and fast analysis of chlorinated paraffins in the presence of chlorinated mono-, di-, and tri-olefins with the R-based automated spectra evaluation routine (RASER). Analytical Chemistry, 94, 13777–13784. https://doi.org/10.1021/acs.analchem.2c02240

Knobloch, M.C. et al. (2022) ‘Selective and fast analysis of chlorinated paraffins in the presence of chlorinated mono-, di-, and tri-olefins with the R-based automated spectra evaluation routine (RASER)’, Analytical Chemistry, (94), pp. 13777–13784. Available at: https://doi.org/10.1021/acs.analchem.2c02240.

M. C. Knobloch et al., “Selective and fast analysis of chlorinated paraffins in the presence of chlorinated mono-, di-, and tri-olefins with the R-based automated spectra evaluation routine (RASER),” Analytical Chemistry, no. 94, pp. 13777–13784, 2022, doi: 10.1021/acs.analchem.2c02240.

KNOBLOCH, Marco C., Flurin MATHIS, Oscar MENDO DIAZ, Urs STALDER, Laurent BIGLER, Susanne KERN, Davide BLEINER und Norbert V. HEEB, 2022. Selective and fast analysis of chlorinated paraffins in the presence of chlorinated mono-, di-, and tri-olefins with the R-based automated spectra evaluation routine (RASER). Analytical Chemistry. 2022. Nr. 94, S. 13777–13784. DOI 10.1021/acs.analchem.2c02240

Knobloch, Marco C., Flurin Mathis, Oscar Mendo Diaz, Urs Stalder, Laurent Bigler, Susanne Kern, Davide Bleiner, and Norbert V. Heeb. 2022. “Selective and Fast Analysis of Chlorinated Paraffins in the Presence of Chlorinated Mono-, Di-, and Tri-Olefins with the R-Based Automated Spectra Evaluation Routine (RASER).” Analytical Chemistry, no. 94: 13777–84. https://doi.org/10.1021/acs.analchem.2c02240.

Knobloch, Marco C., et al. “Selective and Fast Analysis of Chlorinated Paraffins in the Presence of Chlorinated Mono-, Di-, and Tri-Olefins with the R-Based Automated Spectra Evaluation Routine (RASER).” Analytical Chemistry, no. 94, 2022, pp. 13777–84, https://doi.org/10.1021/acs.analchem.2c02240.