Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools (Q34220613)

31 July 2017

title

Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools (English)

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31 July 2017

Marco Zedda

1

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31 July 2017

Christian Zwiener

series ordinal

2

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31 July 2017

language of work or name

English

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publication date

5 April 2012

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Analytical and Bioanalytical Chemistry

31 July 2017

published in

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31 July 2017

volume

403

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31 July 2017

issue

9

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31 July 2017

page(s)

2493-2502

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https://scigraph.springernature.com/pub.10.1007/s00216-012-5893-y

31 July 2017

exact match

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cites work

EU-wide survey of polar organic persistent pollutants in European river waters

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Antidepressant pharmaceuticals in two U.S. effluent-impacted streams: occurrence and fate in water and sediment, and selective uptake in fish neural tissue

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Investigation of pharmaceuticals in Missouri natural and drinking water using high performance liquid chromatography-tandem mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Pharmaceuticals, hormones, and other organic wastewater contaminants in U.S. streams, 1999-2000: a national reconnaissance

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Structural characterization of metabolites of the X-ray contrast agent iopromide in activated sludge using ion trap mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Recent advances in environmental risk assessment of transformation products

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Occurrence and analysis of pharmaceuticals and their transformation products in drinking water treatment

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

High-throughput identification of microbial transformation products of organic micropollutants

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Advances in the determination of degradation intermediates of personal care products in environmental matrixes: a review.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Multi-residue analytical methods using LC-tandem MS for the determination of pharmaceuticals in environmental and wastewater samples: a review

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

LC-MS analysis in the aquatic environment and in water treatment--a critical review. Part I: Instrumentation and general aspects of analysis and detection

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

LC-MS analysis in the aquatic environment and in water treatment technology--a critical review. Part II: Applications for emerging contaminants and related pollutants, microorganisms and humic acids

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Optimization of a multiresidual method for the determination of waterborne emerging organic pollutants using solid-phase extraction and liquid chromatography/tandem mass spectrometry and isotope dilution mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Development of a multi-residue analytical method, based on liquid chromatography-tandem mass spectrometry, for the simultaneous determination of 46 micro-contaminants in aqueous samples

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Multi-residue analytical method for the determination of emerging pollutants in water by solid-phase extraction and liquid chromatography-tandem mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Performance evaluation of a hybrid linear ion trap/orbitrap mass spectrometer

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

LC-high resolution MS in environmental analysis: from target screening to the identification of unknowns

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Advances in structure elucidation of small molecules using mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Petroleomics: chemistry of the underworld

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Processing and analysis of GC/LC-MS-based metabolomics data

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Computational mass spectrometry for metabolomics: identification of metabolites and small molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Target and nontarget screening of organic micropollutants in water by solid-phase microextraction combined with gas chromatography/high-resolution time-of-flight mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Accurate mass screening and identification of emerging contaminants in environmental samples by liquid chromatography-hybrid linear ion trap Orbitrap mass spectrometry.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

In silico methods for predicting metabolism and mass fragmentation applied to quetiapine in liquid chromatography/time-of-flight mass spectrometry urine drug screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

In silico fragmentation for computer assisted identification of metabolite mass spectra

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Mass spectral metabonomics beyond elemental formula: chemical database querying by matching experimental with computational fragmentation spectra

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Multistep approach for the structural identification of biotransformation products of iodinated X-ray contrast media by liquid chromatography/hybrid triple quadrupole linear ion trap mass spectrometry and (1)H and (13)C nuclear magnetic resonance

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Biotransformation of selected iodinated X-ray contrast media and characterization of microbial transformation pathways

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Use of quadrupole time-of-flight mass spectrometry in the elucidation of unknown compounds present in environmental water

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Global detection and identification of nontarget components from herbal preparations by liquid chromatography hybrid ion trap time-of-flight mass spectrometry and a strategy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Accelerated throughput metabolic route screening in early drug discovery using high-resolution liquid chromatography/quadrupole time-of-flight mass spectrometry and automated data analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

New method for rapid solid-phase extraction of large-volume water samples and its application to non-target screening of North Sea water for organic contaminants by gas chromatography-mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

A new gas chromatography/mass spectrometry method for the simultaneous analysis of target and non-target organic contaminants in waters.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Direct-EI in LC-MS: towards a universal detector for small-molecule applications.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Application of Liquid Chromatography-Direct-Electron Ionization-MS in an in Vitro Dermal Absorption Study: Quantitative Determination oftrans-Cinnamaldehyde

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

A new approach to data evaluation in the non-target screening of organic trace substances in water analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Identification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometry

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Identification of free and conjugated metabolites of mesocarb in human urine by LC-MS/MS.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Detection and identification of 700 drugs by multi-target screening with a 3200 Q TRAP LC-MS/MS system and library searching

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Comparison of negative ion electrospray mass spectra measured by seven tandem mass analyzers towards library formation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Reproducible product-ion tandem mass spectra on various liquid chromatography/mass spectrometry instruments for the development of spectral libraries

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometers

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Towards a full reference library of MS(n) spectra. Testing of a library containing 3126 MS2 spectra of 1743 compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Comprehensive identification of active compounds in tablets by flow-injection data-dependent tandem mass spectrometry combined with library search

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

METLIN: a metabolite mass spectral database

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

MassBank: a public repository for sharing mass spectral data for life sciences

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Even-electron ions: a systematic study of the neutral species lost in the dissociation of quasi-molecular ions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Metabolites Indicate Hot Spots of Biodegradation and Biogeochemical Gradients in a High-Resolution Monitoring Well

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Electrochemical reduction of the iodinated contrast medium iomeprol: iodine mass balance and identification of transformation products

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Linear Solvation Energy Relationships as classifiers in non-target analysis—A capillary liquid chromatography approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Antiviral drugs in wastewater and surface waters: a new pharmaceutical class of environmental relevance?

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

Hospital effluents as a source of emerging pollutants: An overview of micropollutants and sustainable treatment options

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS00216-012-5893-Y

10.1007/S00216-012-5893-Y

21 January 2018

Identifiers

DOI

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31 July 2017

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