Trends in liquid chromatography coupled to high-resolution mass spectrometry for multi-residue analysis of organic micropollutants in aquatic environments

Vergeynst, Leendert; Langenhove, Herman Van; Demeestere, Kristof

doi:10.1016/j.trac.2015.01.010

Cited by 99 publications

(51 citation statements)

References 96 publications

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“…The analyte-specific information acquired in LC-MS/MS methods implies that other compounds present in the sample are ignored, without the possibility of investigating other contaminants within the same injection . To have a more realistic overview of the water pollution it is necessary to apply wide-scope screening methods based on high resolution mass spectrometry (HRMS) able to detect and identify a large list of contaminants (Agüera and Martínez-Bueno, 2013;Hernández et al, 2015a;Leendert et al, 2015).The main advantage of HRMS comes from the acquisition of accurate-mass full-spectra data with reasonable sensitivity, which makes possible to investigate an unlimited number of compounds with the possibility to perform a retrospective analysis of data acquired at any time without additional sample analysis (Agüera and Martínez-Bueno, 2013;Hernández et al, 2007;Ibáñez et al, 2008). Timeof-flight (TOF) and Orbitrap analyzers have been used for LC-HRMS screening of compounds such as drugs of abuse, pharmaceuticals, pesticides and their TPs (Leendert et al, 2015;Ibáñez et al, 2008) in waters.…”

Section: Introductionmentioning

confidence: 99%

“…To have a more realistic overview of the water pollution it is necessary to apply wide-scope screening methods based on high resolution mass spectrometry (HRMS) able to detect and identify a large list of contaminants (Agüera and Martínez-Bueno, 2013;Hernández et al, 2015a;Leendert et al, 2015).The main advantage of HRMS comes from the acquisition of accurate-mass full-spectra data with reasonable sensitivity, which makes possible to investigate an unlimited number of compounds with the possibility to perform a retrospective analysis of data acquired at any time without additional sample analysis (Agüera and Martínez-Bueno, 2013;Hernández et al, 2007;Ibáñez et al, 2008). Timeof-flight (TOF) and Orbitrap analyzers have been used for LC-HRMS screening of compounds such as drugs of abuse, pharmaceuticals, pesticides and their TPs (Leendert et al, 2015;Ibáñez et al, 2008) in waters. Multiclass screening methods based on GC-TOF MS have been also applied for the investigation of persistent organic pollutants (POPs) (Plaza-Bolaños et al, 2013;van Leeuwen and de Boer, 2008) and other nonpolar organic contaminants including several pesticides, PAHs, and octyl/nonyl phenols (Portolés et al, 2011;Portolés et al, 2014).…”

Section: Introductionmentioning

confidence: 99%

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Comprehensive monitoring of organic micro-pollutants in surface and groundwater in the surrounding of a solid-waste treatment plant of Castellón, Spain

Pitarch

Cervera

Portolés

et al. 2016

Science of The Total Environment

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The solid-waste treatment plant of RECIPLASA is located in the municipality of Onda (Castellón province), which is an important agricultural area of Spain, with predominance of citrus crops. In this plant, all urban solid wastes from the town of Castellón (around 200.000 inhabitants) and other smaller towns as Almassora, Benicàssim, Betxí, Borriana, L'Alcora, Onda and Vila-Real are treated. In order to evaluate the potential impact of this plant on the surrounding water, both surface and groundwater, a comprehensive monitoring of organic pollutants has been carried out along 2011, 2012 and 2013. To this aim, an advanced analytical strategy was applied for wide-scope screening, consisting on the complementary use of liquid chromatography (LC) and gas chromatography (GC) coupled to mass spectrometry (MS) with quadrupole (Q)-time of flight analyser (TOF). A generic solid-phase extraction with Oasis HLB cartridges was applied prior to the chromatographic analysis. The screening included more than 1,500 organic pollutants as target compounds, such as pesticides, pharmaceuticals, veterinary drugs, drugs of abuse, UV-filters, polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), polybrominated diphenyl ethers (PBDEs), among others. Pesticides, mainly herbicides, were the compounds more frequently detected. Other compounds as antioxidants, cosmetics, drugs of abuse, PAHs, pharmaceuticals and UV filters, were also identified in the screening though at much lower frequency.Once the screening was made, quantitative analysis focused on the compounds more frequently detected was subsequently applied using LC coupled to tandem MS with triple quadrupole analyzer. In this way, up to 24 pesticides and transformation products (TPs), 7 pharmaceuticals, one drug of abuse and its metabolite could be quantified at sub-ppb concentrations. Along the three years of study, ten compounds were found at 3 concentrations higher than 0.1 g/L. Most of them were pesticides and TPs, a fact that illustrates that the main source of pollution seems to be the agricultural activities in this area.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Comprehensive monitoring of organic micro-pollutants in surface and groundwater in the surrounding of a solid-waste treatment plant of Castellón, Spain

Pitarch

Cervera

Portolés

et al. 2016

Science of The Total Environment

View full text Add to dashboard Cite

show abstract

“…Nevertheless, LLE based extraction procedures lost ground in favour of the generally more efficient SPE. The higher selectivity, capacity and thus sensitivity are the main reasons why SPE is now commonly used as a sample preparation method to analyse pharmaceuticals in aqueous samples [91,116]. Furthermore, this technique allows combining sorbents with different selectivities to enlarge the range in which multi-residue analysis can be performed [104,117].…”

Section: (D) Sample Preparationmentioning

confidence: 99%

Quantitative mass spectrometry methods for pharmaceutical analysis

Loos¹,

Schepdael²,

Cabooter³

2016

Phil. Trans. R. Soc. A.

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Quantitative pharmaceutical analysis is nowadays frequently executed using mass spectrometry. Electrospray ionization coupled to a (hybrid) triple quadrupole mass spectrometer is generally used in combination with solid-phase extraction and liquid chromatography. Furthermore, isotopically labelled standards are often used to correct for ion suppression. The challenges in producing sensitive but reliable quantitative data depend on the instrumentation, sample preparation and hyphenated techniques. In this contribution, different approaches to enhance the ionization efficiencies using modified source geometries and improved ion guidance are provided. Furthermore, possibilities to minimize, assess and correct for matrix interferences caused by co-eluting substances are described. With the focus on pharmaceuticals in the environment and bioanalysis, different separation techniques, trends in liquid chromatography and sample preparation methods to minimize matrix effects and increase sensitivity are discussed. Although highly sensitive methods are generally aimed for to provide automated multi-residue analysis, (less sensitive) miniaturized set-ups have a great potential due to their ability for in-field usage. This article is part of the themed issue ‘Quantitative mass spectrometry’.

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“…target, suspect/post-target and non-target (Aceña et al, 2015;Gago-Ferrero et al, 2015;Hernández et al, 2015bHernández et al, , 2014Leendert et al, 2015). Target methods are limited to a restricted number of compounds, for all of which reference standards must be obtained and, therefore, information on the occurrence of other unknown, relevant micropollutants may be missed.…”

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

confidence: 99%

“…On the one hand, environmental analytical chemists can apply target approaches, being limited when choosing which compounds to focus on, as reference standards, required for quantitative analysis, can be very costly. With a reliance on sensitivity for these analyses, HRMS is not commonly the choice, although it has been used GonzalezMariño et al, 2012;Leendert et al, 2015), rather, triple quadrupole (QqQ) instruments (Farré et al, 2012). But on the other hand, qualitative screening methods, making use of databases containing thousands of (known) emerging contaminants and metabolites can be used to get more of a general idea on which compounds are present.…”

Section: Introductionmentioning

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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Trends in liquid chromatography coupled to high-resolution mass spectrometry for multi-residue analysis of organic micropollutants in aquatic environments

Cited by 99 publications

References 96 publications

Comprehensive monitoring of organic micro-pollutants in surface and groundwater in the surrounding of a solid-waste treatment plant of Castellón, Spain

Comprehensive monitoring of organic micro-pollutants in surface and groundwater in the surrounding of a solid-waste treatment plant of Castellón, Spain

Quantitative mass spectrometry methods for pharmaceutical analysis

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

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