PMID- 36169133
OWN - NLM
STAT- MEDLINE
DCOM- 20221012
LR  - 20221222
IS  - 1520-6882 (Electronic)
IS  - 0003-2700 (Linking)
VI  - 94
IP  - 40
DP  - 2022 Oct 11
TI  - 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).
PG  - 13777-13784
LID - 10.1021/acs.analchem.2c02240 [doi]
AB  - Chlorinated paraffins (CPs) are complex mixtures consisting of various C 
      homologues (n(C)  approximately  10-30) and Cl homologues (n(Cl)  approximately  2-20). Technical CP mixtures 
      are produced on a large scale (>10(6) t/y) and are widely used such as 
      plasticizers in plastic and coolants in metalwork. Since 2017, short-chain CPs 
      (C(10)-C(13)) 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.
FAU - Knobloch, Marco C
AU  - Knobloch MC
AUID- ORCID: 0000-0003-0197-4053
AD  - Laboratory for Advanced Analytical Technologies, Swiss Federal Institute for 
      Materials Science and Technology Empa, Uberlandstrasse 129, 8600 Dubendorf, 
      Switzerland.
AD  - Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 
      Zurich, Switzerland.
FAU - Mathis, Flurin
AU  - Mathis F
AUID- ORCID: 0000-0003-0307-6716
AD  - Laboratory for Advanced Analytical Technologies, Swiss Federal Institute for 
      Materials Science and Technology Empa, Uberlandstrasse 129, 8600 Dubendorf, 
      Switzerland.
AD  - Zurich University of Applied Sciences ZHAW, Einsiedlerstrasse 31, 8820 Wadenswil, 
      Switzerland.
FAU - Diaz, Oscar Mendo
AU  - Diaz OM
AD  - Laboratory for Advanced Analytical Technologies, Swiss Federal Institute for 
      Materials Science and Technology Empa, Uberlandstrasse 129, 8600 Dubendorf, 
      Switzerland.
AD  - Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 
      Zurich, Switzerland.
FAU - Stalder, Urs
AU  - Stalder U
AD  - Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 
      Zurich, Switzerland.
FAU - Bigler, Laurent
AU  - Bigler L
AD  - Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 
      Zurich, Switzerland.
FAU - Kern, Susanne
AU  - Kern S
AD  - Zurich University of Applied Sciences ZHAW, Einsiedlerstrasse 31, 8820 Wadenswil, 
      Switzerland.
FAU - Bleiner, Davide
AU  - Bleiner D
AUID- ORCID: 0000-0003-4773-0046
AD  - Laboratory for Advanced Analytical Technologies, Swiss Federal Institute for 
      Materials Science and Technology Empa, Uberlandstrasse 129, 8600 Dubendorf, 
      Switzerland.
AD  - Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 
      Zurich, Switzerland.
FAU - Heeb, Norbert V
AU  - Heeb NV
AD  - Laboratory for Advanced Analytical Technologies, Swiss Federal Institute for 
      Materials Science and Technology Empa, Uberlandstrasse 129, 8600 Dubendorf, 
      Switzerland.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20220928
PL  - United States
TA  - Anal Chem
JT  - Analytical chemistry
JID - 0370536
RN  - 0 (Alkenes)
RN  - 0 (Complex Mixtures)
RN  - 0 (Hydrocarbons, Chlorinated)
RN  - 0 (Plasticizers)
RN  - 0 (Plastics)
RN  - 8002-74-2 (Paraffin)
SB  - IM
MH  - Alkenes/analysis
MH  - China
MH  - Complex Mixtures/analysis
MH  - Environmental Monitoring/methods
MH  - *Hydrocarbons, Chlorinated/analysis
MH  - *Paraffin/analysis/chemistry
MH  - Persistent Organic Pollutants
MH  - Plasticizers/analysis
MH  - Plastics
EDAT- 2022/09/29 06:00
MHDA- 2022/10/13 06:00
CRDT- 2022/09/28 06:53
PHST- 2022/09/29 06:00 [pubmed]
PHST- 2022/10/13 06:00 [medline]
PHST- 2022/09/28 06:53 [entrez]
AID - 10.1021/acs.analchem.2c02240 [doi]
PST - ppublish
SO  - Anal Chem. 2022 Oct 11;94(40):13777-13784. doi: 10.1021/acs.analchem.2c02240. 
      Epub 2022 Sep 28.