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LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns
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This article provides an overview of the state-of-the-art and future trends of the application of LC-high resolution mass spectrometry to the environmental analysis of polar micropollutants. Highly resolved and accurate hybrid tandem mass spectrometry such as quadrupole/time-of-flight and linear ion trap/orbitrap technology allows for a more reliable target analysis with reference standards, a screening for suspected analytes without reference standards, and a screening for unknowns. A reliable identification requires both high resolving power and high mass spectral accuracy to increase selectivity against the matrix background and for a correct molecular formula assignment to unknown compounds. For the identification and structure elucidation of unknown compounds within a reasonable time frame and with a reasonable soundness, advanced automated software solutions as well as improved prediction systems for theoretical fragmentation patterns, retention times, and ionization behavior are needed.
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“Other important advances include fast fullscanning rates (i.e.>1 Hz), which allows for on-line coupling to chromatography, and high sensitivity, thereby allowing detection of some trace contaminants at femtogram levels in full-scan operation.”
In the citing paper
“Modern advances in full-scan high-resolution mass spectrometry (HRMS) instrumentation open the possibility to unknown chemical discovery without a priori hypotheses or authentic standards [24].”
In the citing paper
“This is largely thanks to a combination of higher mass spectral resolving power (RP), which reduces interferences and may reveal minor features, and high mass accuracy, which allows prediction of molecular formulas for the spectral peaks.”
In the citing paper
“Other important advances include fast fullscanning rates (i.e.>1 Hz), which allows for on-line coupling to chromatography, and high sensitivity, thereby allowing detection of some trace contaminants at femtogram levels in full-scan operation.”
In the citing paper
“Thanks to improvements in HRMS performance, identification of as-yet-unknown PFAS by non-target analysis has become one of the main streams of PFAS research [8,9,91].”
From Worldwide trends in tracing poly- and perfluoroalkyl substances (PFAS) in the environment (2019) · cites this paper as [91]
In the citing paper
“Non-target analysis combined with high-resolution mass spectrometry (e.g., Orbitrap and quadrupole time of flight, QTOF) makes it possible to detect and recognize a wide range of substances.”
From Non-Target and Suspect Screening of Per- and Polyfluoroalkyl Substances in Airborne Particulate Matter in China (2018) · cites this paper as [15]
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Metadata
- Authors
- Krauss, M., Singer, H., & Hollender, J.
- Affiliations
- Swiss Federal Institute of Aquatic Science and Technology (CH)
- Corresponding author
- Singer, Heinz
- Venue
- Analytical and Bioanalytical Chemistry
- Published
- 2010-03-16
- Volume
- 397
- Issue
- 3
- Pages
- 943-951
- ISSN
- 1618-2642 (ISSN-L)
- 1618-2650
- OpenAlex
- W2021828609
- Cited by
- 743
- References
- 35
- Citations by year
- 2026: 22 · 2025: 32 · 2024: 38 · 2023: 44 · 2022: 61 · 2021: 55 · 2020: 50 · 2019: 51 · 2018: 72 · 2017: 59 · 2016: 57 · 2015: 71 · 2014: 40 · 2013: 36 · 2012: 22
- FWCI
- 42.62
- Type
- journal article
- Language
- en
- Open access
- green
- www.dora.lib4ri.ch
- Licence
- other-oa
- www.springer.com/tdm (tdm)
- Locations
- Analytical and Bioanalytical Chemistry (publishedVersion)
- PubMed (publishedVersion)
- reroDoc Digital Library (submittedVersion)
- DORA Eawag (Swiss Federal Institute of Aquatic Science and Technology (Eawag)) (submittedVersion, other-oa)
- Topics
- Life Sciences › Agricultural and Biological Sciences › Food Science › Pesticide Residue Analysis and Safety
- Physical Sciences › Chemistry › Spectroscopy › Mass Spectrometry Techniques and Applications
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Metabolomics and Mass Spectrometry Studies
- Keywords
- environmental analysis, target screening, unknown compound identification, quadrupole time-of-flight, molecular formula assignment, structure elucidation, retention time prediction, herbicides, linuron, soil extracts
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