Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening

Hug, Christine; Ulrich, Nadin; Schulze, Tobias; Brack, Werner; Krauß, Martin

doi:10.1016/j.envpol.2013.07.048

Cited by 229 publications

(175 citation statements)

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“…Moreover, a universal tR prediction model, which does not need unreasonable efforts for calibration and takes into consideration neutral and ionic compounds, would contribute a lot in further evaluation of the data [32]. A gap also exists for in-silico fragmentation models, lacking mainly in giving fragments, reasonable for each ionization mode and according to specific rules.…”

Section: Future Needs and Trendsmentioning

confidence: 99%

“…Recently, highly sophisticated, comprehensive, stepwise workflows were also presented by Moschet et al [31] and Hug et al [32] for suspect and non-target screening of pesticides and EPs, including TPs in their suspect lists. However, it is still challenging to profile TPs in environment samples, since they are formed through many possible reactions, automatic workflows for the identification are not readily available, so manual data inspection is necessary, though time consuming, and, finally, there are no standards available.…”

Section: Introductionmentioning

confidence: 99%

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Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

Bletsou

Jeon

Hollender

et al. 2015

TrAC Trends in Analytical Chemistry

300

184

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A B S T R A C TIdentification of transformation products (TPs) of emerging pollutants is challenging, due to the vast number of compounds, mostly unknown, the complexity of the matrices and their often low concentrations, requiring highly selective, highly sensitive techniques. We compile background information on biotic and abiotic formation of TPs and analytical developments over the past five years. We present a database of biotic or abiotic TPs compiled from those identified in recent years. We discuss mass spectrometric (MS) techniques and workflows for target, suspect and non-target screening of TPs with emphasis on liquid chromatography coupled to MS (LC-MS). Both low-and high-resolution (HR) mass analyzers have been applied, but HR-MS is the technique of choice, due to its high confirmatory capabilities, derived from the high resolving power and the mass accuracy in MS and MS/MS modes, and the sophisticated software developed.

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Section: Future Needs and Trendsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

Bletsou

Jeon

Hollender

et al. 2015

TrAC Trends in Analytical Chemistry

300

184

View full text Add to dashboard Cite

show abstract

“…[1][2][3][4][5] Hug et al 6) and Schymanski et al 7) found novel micropollutants and transformation products in their nontarget strategy. In this study, we used two automated methods, MAGMa 8) and MetFrag/MetFusion, 9,10) to identify compounds in an urban aquatic environment and evaluate the two methods using the results.…”

Section: Introductionmentioning

confidence: 99%

Identification of Anthropogenic Compounds in Urban Environments and Evaluation of Automated Methods for Reading Fragmentation

et al. 2016

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A work ow based on liquid chromatography/high-resolution mass spectrometry (LC/HR-MS) was applied for the identi cation of compounds in urban environments. Substances extracted by solid-phase extraction from river water were wholly analyzed by LC/HR-MS without any puri cation. Fragmentation in collision-induced dissociation was manually studied for the 20 most intense ions in positive-and negativeion electrospray ionization with accurate mass determination at a resolution of 100,000. Sixteen anthropogenic compounds in the extract were identi ed and con rmed using standard reference reagents. ese compounds consisted of pharmaceuticals, surfactants, ame retardants, and industrial intermediates. e majority of the compounds are common in our daily life. In the identi cation process, two automated methods, MAGMa and MetFrag/MetFusion, for reading fragmentation were evaluated for the sixteen compounds. Although automated methods could be used to retrieve the correct molecular structures in most cases, they could not always be promoted to the top rank. Automated methods have yet to be a complete solution for identifying chemical compounds, but will considerably reduce the burden for humans in reading fragmentation.

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“…This was selected, as explained in the article, as a means to investigate highly consumed/more common drugs and pharmaceuticals, to focus on those of higher commercial importance. This is a known technique to limit the number of possible compounds to focus on, utilised in other non-target methods (GagoFerrero et al, 2015;Hug et al, 2014;Little et al, 2012). It does simplify the non-target process, however in doing so, many "potential positive" compounds could be ignored, and, at the same time, some false positives could be included.…”

Section: Figure 22: Structures Of Benzocaine (Left) and Phenylalaninmentioning

confidence: 99%

“…Consequently, subsequent steps must then be made to reduce the number of peaks to a more manageable number, including molecular formula derivation, isotopic pattern, mass defect analysis and retention time prediction Kind and Fiehn, 2007). Further confidence in the "potential positives" remaining can be gained through the use of fragmentation in a subsequent MS/MS injection and comparison with in silico fragmentation and/or mass spectral libraries Herrera-Lopez et al, 2014;Hug et al, 2014;Little et al, 2012), with the latter referred to as "hidden targets" (Letzel et al, 2015). In these situations, it is of prime importance and for ease of the analyst to have software capable of fulfilling most (if not all) of these steps automatically.…”

Section: High Resolution Mass Spectrometry (Hrms) Instruments Such Amentioning

confidence: 99%

Advanced analytical tools for the investigation of licit and illicit drug residues in water

Bade¹

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The University of Queensland, Australia). It is divided into three sections and consists of six scientific articles and one review article (Scientific For my family Article 1).The first section consists of three research articles and deals with the use of high resolution mass spectrometry (HRMS) in the screening and occurrence of PIDs in environmental waters of three countries: Colombia, Italy and Spain. The use of different HRMS instruments (QTOF and LTQOrbitrap) combined with in-house and online databases of up to thousands of compounds enabled numerous compounds to be detected and identified. A continuously-updated in-house database of more than 1000 PIDs and metabolites was made incorporating their exact mass, and also adduct formation, fragment ions and retention time when a standard was available. This entire database was used for the first work, investigating influent and effluent WW as well as SW samples from Bogotá, Colombia, leading to the identification of 40 compounds across all samples (Scientific Article 2). A subset of approximately 100 of the most commonly identified compounds was used in the next work, looking at the use of two HRMS instruments (QTOF and Orbitrap) in the suspect screening of WW and SW samples from Italy and Spain, with up to 28 compounds at least detected (Scientific Article 3). Finally, a non-target screening approach was made using two advanced deconvolution software and incorporating two databases: one of 250 PIDs and the ChemSpider database, with more than 20 compounds being tentatively identified (Scientific Article 4).The second section consists of two research articles and covers the development and utilisation of two retention time prediction approaches in the identification of PIDs in waste and environmental water samples. Initially, a very simple approach was made, using only logKow and a combined in-house and Waters database of 595 reference standards. This led to a prediction accuracy of approximately 70-80% within a retention time window of ±2 minutes. A comparison was made to see whether reducing the mass extraction window incrementally from 50mDa to 5mDa would result in more peaks being removed than the prediction method.Summary ii It was found that even at the narrowest window investigated, this prediction method resulted in almost one quarter of all chromatographic peaks able to be removed as false positives (Scientific Article 5).While this simple approach showed itself quite useful, a more precise method was hoped to aid in the identification of transformation products for which no reference standards are available. Artificial neural networks were thus investigated and found to be much more precise, with up to 95% of all compounds being within a ±2 minute window, leading to the tentative identification of ten metabolites and transformation products and several other compounds for which standards were unavailable (Scientific Article 6).Finally, the third section consists of one research article on the quantitative analysis of new psychoactive substances (NPS) u...

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Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening

Cited by 229 publications

References 50 publications

Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

Identification of Anthropogenic Compounds in Urban Environments and Evaluation of Automated Methods for Reading Fragmentation

Advanced analytical tools for the investigation of licit and illicit drug residues in water

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