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See detailQuality of life predicts outcome of deep brain stimulation in early Parkinson disease
Krüger, Rejko UL; EARLYSTIM study group; Schuepbach, Michael et al

in Neurology (2019)

Objective Toinvestigatepredictorsforimprovementofdisease-specificqualityoflife(QOL)afterdeepbrainstimulation (DBS) of the subthalamic nucleus (STN) for Parkinson disease (PD) with early motor complications ... [more ▼]

Objective Toinvestigatepredictorsforimprovementofdisease-specificqualityoflife(QOL)afterdeepbrainstimulation (DBS) of the subthalamic nucleus (STN) for Parkinson disease (PD) with early motor complications. Methods We performed a secondary analysis of data from the previously published EARLYSTIM study, a prospective randomizedtrialcomparingSTN-DBS(n= 124)tobestmedicaltreatment(n= 127)after2yearsfollow-up with disease-specific QOL (39-item Parkinson ’s Disease Questionnaire summary index [PDQ-39-SI]) as the primary endpoint. Linear regression analyses of the baseline characteristics age, disease duration, duration of motor complications, and disease severity measured at baseline with the Unified Parkinson’s Disease Rating Scale(UPDRS)(UPDRS-III“off”and“on”medications,UPDRS-IV)wereconductedtodeterminepredictors of change in PDQ-39-SI. Results PDQ-39-SIatbaselinewascorrelatedtothechangeinPDQ-39-SIafter24monthsinbothtreatmentgroups (p<0.05).Thehigherthebaselinescore(worseQOL)thelargertheimprovementinQOLafter24months. No correlation was found for any of the other baseline characteristics analyzed in either treatment group. Conclusion Impaired QOL as subjectively evaluated by the patient is the most important predictor of benefit in patients with PD and early motor complications, fulfilling objective gold standard inclusion criteria for STN-DBS. Our results prompt systematically including evaluation of disease-specific QOL when selecting patients with PD for STN-DBS. [less ▲]

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See detailA unified enrichment approach addressing blending and conditioning issues in enriched finite elements
Agathos, Konstantinos; Chatzi, Eleni; Bordas, Stéphane UL

in Computer Methods in Applied Mechanics and Engineering (2019), 349

We present a combination of techniques to improve the convergence and conditioning properties of partition of unity (PU) enriched finite element methods. By applying these techniques to different types of ... [more ▼]

We present a combination of techniques to improve the convergence and conditioning properties of partition of unity (PU) enriched finite element methods. By applying these techniques to different types of enrichment functions, namely polynomial, discontinuous and singular, higher order convergence rates can be obtained while keeping condition number growth rates similar to the ones corresponding to standard finite elements. [less ▲]

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See detailModel order reduction accelerated Monte Carlo stochastic isogeometric method for the analysis of structures with high-dimensional and independent material uncertainties
Ding, Chensen UL; Deokar, Rohit R.; Ding, Yanjun et al

in Computer Methods in Applied Mechanics and Engineering (2019), 349

Structural stochastic analysis is vital to engineering. However, current material related uncertainty methods are mostly limited to low dimension, and they mostly remain unable to account for spatially ... [more ▼]

Structural stochastic analysis is vital to engineering. However, current material related uncertainty methods are mostly limited to low dimension, and they mostly remain unable to account for spatially uncorrelated material uncertainties. They are not representative of realistic and practical engineering situations. In particular, it is more serious for composite structures comprised of dissimilar materials. Therefore, we propose a novel model order reduction via proper orthogonal decomposition accelerated Monte Carlo stochastic isogeometric method (IGA-POD-MCS) for stochastic analysis of exactly represented (composite) structures. This approach particularly enables high-dimensional material uncertainties wherein the characteristics of each element are independent. And the novelties include: (1) the structural geometry is exactly modeled thanks to isogeometric analysis (IGA), as well as providing more accurate deterministic and stochastic solutions, (2) we innovatively consider high-dimensional and independent material uncertainties by separating the stochastic mesh from the IGA mesh, and modeling different stochastic elements to have different (independent) uncertainty behaviors, (3) the classical Monte Carlo simulation (MCS) is employed to universally solve the high-dimensional uncertainty problem. However, to circumvent its computational expense, we employ model order reduction via proper orthogonal decomposition (POD) into the IGA coupled MCS stochastic analysis. In particular, we observe that this work decouples all IGA elements and hence permits independent uncertainty models easily, thereby the engineering problem is modeled to be more realistic and authentic. Several illustrative numerical examples verify the proposed IGA-POD-MCS approach is effective and efficient; and the larger the scale of the problem is, the more advantageous the method will become. [less ▲]

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See detailA simple and robust computational homogenization approach for heterogeneous particulate composites
Bansal, Manik; Singh, I.V.; Patil, R.U. et al

in Computer Methods in Applied Mechanics and Engineering (2019), 349

In this article, a computationally efficient multi-split MsXFEM is proposed to evaluate the elastic properties of heterogeneous materials. The multi-split MsXFEM is the combination of multi-split XFEM ... [more ▼]

In this article, a computationally efficient multi-split MsXFEM is proposed to evaluate the elastic properties of heterogeneous materials. The multi-split MsXFEM is the combination of multi-split XFEM with multiscale finite element methods (MsFEM). The multi-split XFEM is capable to model multiple discontinuities in a single element which leads to reduction in the number of mesh elements, whereas MsFEM helps in reducing the computational time. Strain energy based homogenization has been implemented on an RVE (having volume fraction of heterogeneities up to 50%) for evaluating the elastic properties. From macro-element size analysis, we estimate that the RVE edge length must be 5 times the edge length of the macro-element. The directional analysis has been performed to verify the isotropic behavior of the material, whereas contrast analysis has been done to check the numerical accuracy of the proposed scheme. A level set correction (LSC) based on higher order shape functions has been proposed to reduce mapping errors of level set values. It is also observed that multi-split MsXFEM is about 16 times computationally more efficient than MsXFEM for 50% volume of heterogeneities. [less ▲]

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See detailInterview with Prof. Dr Andrew Prescott (University of Glasgow)
Zaagsma, Gerben UL; Prescott, Andrew

Diverse speeches and writings (2019)

In this interview, Professor Andrew Prescott describes his beginnings as a librarian and how this profession brought him to the field of digital humanities. He emphasizes more broadly the role of curators ... [more ▼]

In this interview, Professor Andrew Prescott describes his beginnings as a librarian and how this profession brought him to the field of digital humanities. He emphasizes more broadly the role of curators in this field including the role of metadata and the configuration of collections in a new way. Andrew Prescott also historicizes the digital turn in humanities and explores the most exciting trends for the future. [less ▲]

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See detailA one point integration rule over star convex polytopes
Francis, Amrita; Natarajan, Sundararajan; Atroshchenko, Elena et al

in Computers and Structures (2019), 215

In this paper, the recently proposed linearly consistent one point integration rule for the meshfree methods is extended to arbitrary polytopes. The salient feature of the proposed technique is that it ... [more ▼]

In this paper, the recently proposed linearly consistent one point integration rule for the meshfree methods is extended to arbitrary polytopes. The salient feature of the proposed technique is that it requires only one integration point within each n-sided polytope as opposed to 3n in Francis et al. (2017) and 13n integration points in the conventional approach for numerically integrating the weak form in two dimensions. The essence of the proposed technique is to approximate the compatible strain by a linear smoothing function and evaluate the smoothed nodal derivatives by the discrete form of the divergence theorem at the geometric center. This is done by Taylor’s expansion of the weak form which facilitates the use of the smoothed nodal derivatives acting as the stabilization term. This translates to 50% and 30% reduction in the overall computational time in the two and three dimensions, respectively, whilst preserving the accuracy and the convergence rates. The convergence properties, the accuracy and the efficacy of the one point integration scheme are discussed by solving few benchmark problems in elastostatics. [less ▲]

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See detailThe tacit knowledge of entrepreneurial design: interrelating theory, practice and prescription in entrepreneurship research’
Selden, Paul; Fletcher, Denise Elaine UL

in Journal of Business Venturing Insights (2019), 11

An important challenge facing entrepreneurship researchers is the “three-body” knowledge problem of how to use “theoretical knowledge” to produce “prescriptive knowledge” that communicates the “practical ... [more ▼]

An important challenge facing entrepreneurship researchers is the “three-body” knowledge problem of how to use “theoretical knowledge” to produce “prescriptive knowledge” that communicates the “practical knowledge” of situated practice to students and practitioners of entrepreneurship. We argue that a contribution can be made to solving this problem by theorizing practical knowledge as the “know-how” to do a situated entrepreneurial practice. “Know-how” is a cognitive “capacity to act” that prescribes for a practitioner how to produce a type of outcome in a range of circumstances. This “know-how” can potentially, therefore, be reconstructed theoretically as explicit micro-prescriptive guidelines for third-party practice. To exploit this connection between practical knowledge and prescriptive knowledge, however, we first need to overcome the problem that “know-how” is largely tacit in the moment of real-time forward-looking practice. In other words, the practitioner is not directly aware of their tacit “know-how”, or “tacit knowledge”, at the time of practice. In this article, we explore the contribution design theory can make to empirically eliciting, and conceptually inferring, the real-time “tacit knowledge” of entrepreneurial practice as a precursor to producing micro-prescriptive knowledge. [less ▲]

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See detailPump-probe spectroscopy study of ultrafast temperature dynamics in nanoporous gold
Ortolani, Michele; Mancini, Andrea; Budweg, Arne et al

in PHYSICAL REVIEW B (2019), 99(3),

We explore the influence of the nanoporous structure on the thermal relaxation of electrons and holes excited by ultrashort laser pulses (similar to 7 fs) in thin gold films. Plasmon decay into hot ... [more ▼]

We explore the influence of the nanoporous structure on the thermal relaxation of electrons and holes excited by ultrashort laser pulses (similar to 7 fs) in thin gold films. Plasmon decay into hot electron-hole pairs results in the generation of a Fermi-Dirac distribution thermalized at a temperature T-e higher than the lattice temperature T-1. The relaxation times of the energy exchange between electrons and lattice, here measured by pump-probe spectroscopy, is slowed down by the nanoporous structure, resulting in much higher peak T-e than for bulk gold films. The electron-phonon coupling constant and the Debye temperature are found to scale with the metal filling factor f and a two-temperature model reproduces the data. The results open the way for electron temperature control in metals by engineering of the nanoporous geometry. [less ▲]

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See detailBanana starch nanocomposite with cellulose nanofibers isolated from banana peel by enzymatic treatment: In vitro cytotoxicity assessment
Tibolla, H.; Pelissari, F. M.; Martins, J. T. et al

in Carbohydrate Polymers (2019), 207

The potential use of cellulose nanofibers (CNFs) as a reinforcing agent in banana starch-based nanocomposite films was investigated. CNFs were isolated from banana peel (Musa paradisiaca) by enzymatic ... [more ▼]

The potential use of cellulose nanofibers (CNFs) as a reinforcing agent in banana starch-based nanocomposite films was investigated. CNFs were isolated from banana peel (Musa paradisiaca) by enzymatic hydrolysis. Banana starch-based nanocomposite films were prepared with CNFs using the casting method. CNFs effect on cell viability and on nanocomposite films properties’ was investigated. The cytotoxicity of CNFs was assessed on Caco-2 cell line. CNFs were not cytotoxic at 50–2000 μg/mL. However, CNFs above 2000 μg/mL significantly decreased cell viability. Topography analysis showed that the incorporation of CNFs modified the film structure. The nanocomposites exhibited a complex structure due to strong interactions between CNFs and starch matrix, promoting a remarkable improvement on mechanical and water barrier properties, opacity and UV light barrier compared to the control film. CNFs can offer a great potential as reinforcing material for starch-based nanocomposite films, producing a value-added food packaging from a waste material. [less ▲]

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See detailWearable binary cooperative polypyrrole nanofilms for chemical mapping on skin
Morais, Vitória Brito De; Corrêa, Cátia Crispilho; Martin Lanzoni, Evandro UL et al

in Journal of Materials Chemistry A (2019)

Wearable polypyrrole nanofilm arrays have been developed to extend the natural capabilities of the skin. Chemical mapping of acids in different states of matter were accurately detected on skin using ... [more ▼]

Wearable polypyrrole nanofilm arrays have been developed to extend the natural capabilities of the skin. Chemical mapping of acids in different states of matter were accurately detected on skin using binary cooperative polypyrrole structures on cellulose-based substrates. [less ▲]

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See detailUnraveling the Role of Sn Segregation in the Electronic Transport of Polycrystalline Hematite: Raising the Electronic Conductivity by Lowering the Grain-Boundary Blocking Effect
Soares, Mario R. S.; Costa, Carlos A. R.; Martin Lanzoni, Evandro UL et al

in Advanced Electronic Materials (2019), 0(0), 1900065

This paper describes the role of SnO2 in the electronic transport of polycrystalline hematite (α-Fe2O3). The proper sintering process allows for freezing of a state of electronic defects, in which the ... [more ▼]

This paper describes the role of SnO2 in the electronic transport of polycrystalline hematite (α-Fe2O3). The proper sintering process allows for freezing of a state of electronic defects, in which the electrical properties of hematite are controlled by the grain boundary and Sn segregation. Impedance spectroscopy and dc conductivity measurements show that current flows through preferential pathways associated with Sn segregation that occurs at the grain boundary, leading to a decrease in grain-boundary resistance. Atomic force microscopy and electric force microscopy measurements confirm the results of the impedance analysis. The identification of preferential grain boundaries for electrical conductivity may have a direct influence on the light-induced water-splitting performance of the hematite photoanode. [less ▲]

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See detailPrivate Votes on Untrusted Platforms: Models, Attacks and Provable Scheme
Bursuc, Sergiu UL; Dragan, Constantin-Catalin; Kremer, Steve

in Bursuc, Sergiu; Dragan, Constantin-Catalin; Kremer, Steve (Eds.) Private Votes on Untrusted Platforms: Models, Attacks and Provable Scheme (2019)

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See detailNon-target screening reveals time trends of polar micropollutants in a riverbank filtration system
Albergamo, Vittorio; Schollée, Jennifer E.; Schymanski, Emma UL et al

in Environmental Science Technology (2019), 53(13), 7584-7594

The historic emissions of polar micropollutants in a natural drinking water source were investigated by nontarget screening with high-resolution mass spectrometry and open cheminformatics tools. The study ... [more ▼]

The historic emissions of polar micropollutants in a natural drinking water source were investigated by nontarget screening with high-resolution mass spectrometry and open cheminformatics tools. The study area consisted of a riverbank filtration transect fed by the river Lek, a branch of the lower Rhine, and exhibiting up to 60-year travel time. More than 18,000 profiles were detected. Hierarchical clustering revealed that 43% of the 15 most populated clusters were characterized by intensity trends with maxima in the 1990s, reflecting intensified human activities, wastewater treatment plant upgrades and regulation in the Rhine riparian countries. Tentative structure annotation was performed using automated in silico fragmentation. Candidate structures retrieved from ChemSpider were scored based on the fit of the in silico fragments to the experimental tandem mass spectra, similarity to openly accessible accurate mass spectra, associated metadata, and presence in a suspect list. Sixty-seven unique structures (72 over both ionization modes) were tentatively identified, 25 of which were confirmed and included contaminants so far unknown to occur in bank filtrate or in natural waters at all, such as tetramethylsulfamide. This study demonstrates that many classes of hydrophilic organics enter riverbank filtration systems, persisting and migrating for decades if biogeochemical conditions are stable. [less ▲]

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See detailSupporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag
Ruttkies, Christoph; Schymanski, Emma UL; Strehmel, Nadine et al

in Analytical and bioanalytical chemistry (2019), 411(19), 4683-4700

Liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS) is increasingly popular for the non-targeted exploration of complex samples, where tandem mass spectrometry (MS/MS) is used ... [more ▼]

Liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS) is increasingly popular for the non-targeted exploration of complex samples, where tandem mass spectrometry (MS/MS) is used to characterize the structure of unknown compounds. However, mass spectra do not always contain sufficient information to unequivocally identify the correct structure. This study investigated how much additional information can be gained using hydrogen deuterium exchange (HDX) experiments. The exchange of “easily exchangeable” hydrogen atoms (connected to heteroatoms), with predominantly [M+D]+ ions in positive mode and [M-D]− in negative mode was observed. To enable high-throughput processing, new scoring terms were incorporated into the in silico fragmenter MetFrag. These were initially developed on small datasets and then tested on 762 compounds of environmental interest. Pairs of spectra (normal and deuterated) were found for 593 of these substances (506 positive mode, 155 negative mode spectra). The new scoring terms resulted in 29 additional correct identifications (78 vs 49) for positive mode and an increase in top 10 rankings from 80 to 106 in negative mode. Compounds with dual functionality (polar head group, long apolar tail) exhibited dramatic retention time (RT) shifts of up to several minutes, compared with an average 0.04 min RT shift. For a smaller dataset of 80 metabolites, top 10 rankings improved from 13 to 24 (positive mode, 57 spectra) and from 14 to 31 (negative mode, 63 spectra) when including HDX information. The results of standard measurements were confirmed using targets and tentatively identified surfactant species in an environmental sample collected from the river Danube near Novi Sad (Serbia). The changes to MetFrag have been integrated into the command line version available at http://c-ruttkies.github.io/MetFrag and all resulting spectra and compounds are available in online resources and in the Electronic Supplementary Material (ESM). [less ▲]

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See detailThe metaRbolomics Toolbox in Bioconductor and beyond
Stanstrup, Jan; Broeckling, Corey D.; Helmus, Rick et al

in Metabolites (2019), 9(10), 200

Metabolomics aims to measure and characterise the complex composition of metabolites in a biological system. Metabolomics studies involve sophisticated analytical techniques such as mass spectrometry and ... [more ▼]

Metabolomics aims to measure and characterise the complex composition of metabolites in a biological system. Metabolomics studies involve sophisticated analytical techniques such as mass spectrometry and nuclear magnetic resonance spectroscopy, and generate large amounts of high-dimensional and complex experimental data. Open source processing and analysis tools are of major interest in light of innovative, open and reproducible science. The scientific community has developed a wide range of open source software, providing freely available advanced processing and analysis approaches. The programming and statistics environment R has emerged as one of the most popular environments to process and analyse Metabolomics datasets. A major benefit of such an environment is the possibility of connecting different tools into more complex workflows. Combining reusable data processing R scripts with the experimental data thus allows for open, reproducible research. This review provides an extensive overview of existing packages in R for different steps in a typical computational metabolomics workflow, including data processing, biostatistics, metabolite annotation and identification, and biochemical network and pathway analysis. Multifunctional workflows, possible user interfaces and integration into workflow management systems are also reviewed. In total, this review summarises more than two hundred metabolomics specific packages primarily available on CRAN, Bioconductor and GitHub. [less ▲]

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See detailExploring open cheminformatics approaches for categorizing per-and polyfluoroalkyl substances (PFASs)
Sha, Bo; Schymanski, Emma UL; Ruttkies, Christoph et al

in Environmental Science: Processes Impacts (2019), 21(11), 1835--1851

Per- and polyfluoroalkyl substances (PFASs) are a large and diverse class of chemicals of great interest due to their wide commercial applicability, as well as increasing public concern regarding their ... [more ▼]

Per- and polyfluoroalkyl substances (PFASs) are a large and diverse class of chemicals of great interest due to their wide commercial applicability, as well as increasing public concern regarding their adverse impacts. A common terminology for PFASs was recommended in 2011, including broad categorization and detailed naming for many PFASs with rather simple molecular structures. Recent advancements in chemical analysis have enabled identification of a wide variety of PFASs that are not covered by this common terminology. The resulting inconsistency in categorizing and naming of PFASs is preventing efficient assimilation of reported information. This article explores how a combination of expert knowledge and cheminformatics approaches could help address this challenge in a systematic manner. First, the “splitPFAS” approach was developed to systematically subdivide PFASs (for eventual categorization) following a CnF2n+1–X–R pattern into their various parts, with a particular focus on 4 PFAS categories where X is CO, SO2, CH2 and CH2CH2. Then, the open, ontology-based “ClassyFire” approach was tested for potential applicability to categorizing and naming PFASs using five scenarios of original and simplified structures based on the “splitPFAS” output. This workflow was applied to a set of 770 PFASs from the latest OECD PFAS list. While splitPFAS categorized PFASs as intended, the ClassyFire results were mixed. These results reveal that open cheminformatics approaches have the potential to assist in categorizing PFASs in a consistent manner, while much development is needed for future systematic naming of PFASs. The “splitPFAS” tool and related code are publicly available, and include options to extend this proof-of-concept to encompass further PFASs in the future. [less ▲]

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See detailStrengthen the European collaborative environmental research to meet European policy goals for achieving a sustainable, non-toxic environment
Brack, Werner; Ait-Aissa, Selim; Backhaus, Thomas et al

in Environmental Sciences Europe (2019), 31(1), 1--9

To meet the United Nations (UN) sustainable development goals and the European Union (EU) strategy for a non-toxic environment, water resources and ecosystems management require cost-efficient solutions ... [more ▼]

To meet the United Nations (UN) sustainable development goals and the European Union (EU) strategy for a non-toxic environment, water resources and ecosystems management require cost-efficient solutions for prevailing complex contamination and multiple stressor exposures. For the protection of water resources under global change conditions, specific research needs for prediction, monitoring, assessment and abatement of multiple stressors emerge with respect to maintaining human needs, biodiversity, and ecosystem services. Collaborative European research seems an ideal instrument to mobilize the required transdisciplinary scientific support and tackle the large-scale dimension and develop options required for implementation of European policies. Calls for research on minimizing society’s chemical footprints in the water–food–energy–security nexus are required. European research should be complemented with targeted national scientific funding to address specific transformation pathways and support the evaluation, demonstration and implementation of novel approaches on regional scales. The foreseeable pressure developments due to demographic, economic and climate changes require solution-oriented thinking, focusing on the assessment of sustainable abatement options and transformation pathways rather than on status evaluation. Stakeholder involvement is a key success factor in collaborative projects as it allows capturing added value, to address other levels of complexity, and find smarter solutions by synthesizing scientific evidence, integrating governance issues, and addressing transition pathways. This increases the chances of closing the value chain by implementing novel solutions. For the water quality topic, the interacting European collaborative projects SOLUTIONS, MARS and GLOBAQUA and the NORMAN network provide best practice examples for successful applied collaborative research including multi-stakeholder involvement. They provided innovative conceptual, modelling and instrumental options for future monitoring and management of chemical mixtures and multiple stressors in European water resources. Advancement of EU water framework directive-related policies has therefore become an option. [less ▲]

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See detailLet us empower the WFD to prevent risks of chemical pollution in European rivers and lakes
Brack, Werner; Ait-Aissa, Selim; Altenburger, Rolf et al

in Environmental Sciences Europe (2019), 31(1), 1-3

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See detailHigh-resolution mass spectrometry to complement monitoring and track emerging chemicals and pollution trends in European water resources
Brack, Werner; Hollender, Juliane; de Alda, Miren López et al

in Environmental Sciences Europe (2019), 31(1), 62

Currently, chemical monitoring based on priority substances fails to consider the majority of known environmental micropollutants not to mention the unexpected and unknown chemicals that may contribute to ... [more ▼]

Currently, chemical monitoring based on priority substances fails to consider the majority of known environmental micropollutants not to mention the unexpected and unknown chemicals that may contribute to the toxic risk of complex mixtures present in the environment. Complementing component- and effect-based monitoring with wide-scope target, suspect, and non-target screening (NTS) based on high-resolution mass spectrometry (HRMS) data is recommended to support environmental impact and risk assessment. This will allow for detection of newly emerging compounds and transformation products, retrospective monitoring efforts, and the identification of possible drivers of toxicity by correlation with effects or modelling of expected effects for future and abatement scenarios. HRMS is becoming increasingly available in many laboratories. Thus, the time is right to establish and harmonize screening methods, train staff, and record HRMS data for samples from regular monitoring events and surveys. This will strongly enhance the value of chemical monitoring data for evaluating complex chemical pollution problems, at limited additional costs. Collaboration and data exchange on a European-to-global scale is essential to maximize the benefit of chemical screening. Freely accessible data platforms, inter-laboratory trials, and the involvement of international partners and networks are recommended. [less ▲]

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See detailEstablish data infrastructure to compile and exchange environmental screening data on a European scale
Slobodnik, Jaroslav; Hollender, Juliane; Schulze, Tobias et al

in Environmental Sciences Europe (2019), 31(1), 65

Robust techniques based on liquid (LC) and gas chromatography (GC) coupled with high-resolution mass spectrometry (HR-MS) enable sensitive screening, identification, and (semi)quantification of thousands ... [more ▼]

Robust techniques based on liquid (LC) and gas chromatography (GC) coupled with high-resolution mass spectrometry (HR-MS) enable sensitive screening, identification, and (semi)quantification of thousands of substances in a single sample. Recent progress in computational sciences has enabled archiving and processing of HR-MS ‘big data’ at the routine level. As a result, community-based databases containing thousands of environmental pollutants are rapidly growing and large databases of substances with unique identifiers allowing for inter-comparison at the global scale have become available. A data-archiving infrastructure is proposed, allowing for retrospective screening of HR-MS data, which will help define the ‘chemical universe’ of organic substances and enable prioritisation of toxicants causing adverse environmental effects at the local, river basin, and national and European scale in support of the European water and chemicals management policy. [less ▲]

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