Suchergebnisse

Abstract
Background
High resolution mass spectrometry (HRMS) is being used increasingly in the context of suspect and non-targeted screening for the identification of bioorganic molecules. There is correspondingly increasing awareness that higher confidence identification will require a systematic, group effort to increase the fraction of compounds with tandem mass spectra available in central, publicly available resources. While typical suspect screening efforts will only result in tentative annotations with a moderate level of confidence, library spectral matches will yield higher confidence or even full confirmation of the identity if the reference standards are available.

Results
This article first explores representative percent coverage of measured tandem mass spectra in selected major environmental suspect databases of interest in the context of human biomonitoring, demonstrating the current extensive gap between the number of potential substances of interest (up to hundreds of thousands) and measured spectra (0.57–3.6% of the total chemicals have spectral information available). Furthermore, certain datasets are benchmarked, based on previous efforts, to show the extent to which acquired experimental data were comparable between laboratories, even with HRMS instruments based on different technologies (i.e., quadrupole–quadrupole-time of flight versus ion trap/quadrupole-Orbitrap). Instruments and settings that are less comparable are also revealed, primarily linear ion trap instruments, which show distinctly lower comparability.

Conclusions
Based on these efforts, harmonization guidelines for the acquisition and processing of tandem mass spectrometry data are proposed to enable European (and ideally worldwide) laboratories to contribute to common resources, without requiring extensive changes to their current in house methods.

Although the exposure assessment of chemicals of emerging concern (CECs) has taken a decisive step forward through advances in (bio)informatics, statistics, and the development of highly sophisticated analytical instruments, the lack of standardisation and harmonisation of analytical workflows and method performance assessment for suspect and non-target screening hampers the interpretation of results, their comparability and thus, its transmission to policymakers. To date, unlike in other research fields such as forensics or food analysis, there is a lack of guidelines for non-target analysis in human risk assessment and quality assurance and quality control (QA/QC) protocols. Moreover, the majority of efforts have been focused on the development and implementation of QA/QC actions for data acquisition, data analysis and mining, largely neglecting the sample preparation necessary for determination of CECs by suspect and non-target screening methods. In this article, we propose a set of QA/QC measures that covers sampling, sample preparation and data acquisition, as an aspect of work conducted within the European Biomonitoring for Europe initiative (HBM4EU). These measures include the use of standardised terminology and the implementation of dedicated QA/QC actions in each stage of the analytical process. Moreover, a framework for the analytical performance assessment has been developed for the first time for the identification of CECs in human samples by suspect and non-target approaches. Adoption of the actions proposed here for the identification of CECs in human matrices can significantly improve the comparability of reported results and contribute to the (challenging) Exposome research field. ; The authors thank the European Union's Horizon 2020 research and innovation programme HBM4EU (Grant Agreement No. 733032) for its financial support. Dr. N. Caballero-Casero acknowledges postdoctoral fellowship from the University of Antwerp. Drs. P. Vervliet acknowledges funding through a Research Foundation Flanders project (G089016N). Drs. L. Belova acknowledges funding through a Research Foundation Flanders project (11G1821N). This work was also supported by the Exposome Centre of Excellence of the University of Antwerp (BOF grant, Antigoon database number 41222). Dr. E.J. Price acknowledges support from the Czech Operational Programme Research, Development and Education – Project Postdoc@MUNI (No. CZ.02.2.69/0.0/0.0/16_027/0008360). ; Sí

Although the exposure assessment of chemicals of emerging concern (CECs) has taken a decisive step forward through advances in (bio)informatics, statistics, and the development of highly sophisticated analytical instruments, the lack of standardisation and harmonisation of analytical workflows and method performance assessment for suspect and non-target screening hampers the interpretation of results, their comparability and thus, its transmission to policymakers. To date, unlike in other research fields such as forensics or food analysis, there is a lack of guidelines for non-target analysis in human risk assessment and quality assurance and quality control (QA/QC) protocols. Moreover, the majority of efforts have been focused on the development and implementation of QA/QC actions for data acquisition, data analysis and mining, largely neglecting the sample preparation necessary for determination of CECs by suspect and non-target screening methods. In this article, we propose a set of QA/QC measures that covers sampling, sample preparation and data acquisition, as an aspect of work conducted within the European Biomonitoring for Europe initiative (HBM4EU). These measures include the use of standardised terminology and the implementation of dedicated QA/QC actions in each stage of the analytical process. Moreover, a framework for the analytical performance assessment has been developed for the first time for the identification of CECs in human samples by suspect and non-target approaches. Adoption of the actions proposed here for the identification of CECs in human matrices can significantly improve the comparability of reported results and contribute to the (challenging) Exposome research field. ; The authors thank the European Union's Horizon 2020 research and innovation programme HBM4EU (Grant Agreement No. 733032) for its financial support. Dr. N. Caballero-Casero acknowledges postdoctoral fellowship from the University of Antwerp. Drs. P. Vervliet acknowledges funding through a Research Foundation Flanders ...

International audience ; Toxicology has been an active research field for many decades, with academic, industrial and government involvement. Modern omics and computational approaches are changing the field, from merely disease-specific observational models into target-specific predictive models. Traditionally, toxicology has strong links with other fields such as biology, chemistry, pharmacology and medicine. With the rise of synthetic and new engineered materials, alongside ongoing prioritisation needs in chemical risk assessment for existing chemicals, early predictive evaluations are becoming of utmost importance to both scientific and regulatory purposes. ELIXIR is an intergovernmental organisation that brings together life science resources from across Europe. To coordinate the linkage of various life science efforts around modern predictive toxicology, the establishment of a new ELIXIR Community is seen as instrumental. In the past few years, joint efforts, building on incidental overlap, have been piloted in the context of ELIXIR. For example, the EU-ToxRisk, diXa, HeCaToS, transQST, and the nanotoxicology community have worked with the ELIXIR TeSS, Bioschemas, and Compute Platforms and activities. In 2018, a core group of interested parties wrote a proposal, outlining a sketch of what this new ELIXIR Toxicology Community would look like. A recent workshop (held September 30th to October 1st, 2020) extended this into an ELIXIR Toxicology roadmap and a shortlist of limited investment-high gain collaborations to give body to this new community. This Whitepaper outlines the results of these efforts and defines our vision of the ELIXIR Toxicology Community and how it complements other ELIXIR activities.

International audience ; Toxicology has been an active research field for many decades, with academic, industrial and government involvement. Modern omics and computational approaches are changing the field, from merely disease-specific observational models into target-specific predictive models. Traditionally, toxicology has strong links with other fields such as biology, chemistry, pharmacology and medicine. With the rise of synthetic and new engineered materials, alongside ongoing prioritisation needs in chemical risk assessment for existing chemicals, early predictive evaluations are becoming of utmost importance to both scientific and regulatory purposes. ELIXIR is an intergovernmental organisation that brings together life science resources from across Europe. To coordinate the linkage of various life science efforts around modern predictive toxicology, the establishment of a new ELIXIR Community is seen as instrumental. In the past few years, joint efforts, building on incidental overlap, have been piloted in the context of ELIXIR. For example, the EU-ToxRisk, diXa, HeCaToS, transQST, and the nanotoxicology community have worked with the ELIXIR TeSS, Bioschemas, and Compute Platforms and activities. In 2018, a core group of interested parties wrote a proposal, outlining a sketch of what this new ELIXIR Toxicology Community would look like. A recent workshop (held September 30th to October 1st, 2020) extended this into an ELIXIR Toxicology roadmap and a shortlist of limited investment-high gain collaborations to give body to this new community. This Whitepaper outlines the results of these efforts and defines our vision of the ELIXIR Toxicology Community and how it complements other ELIXIR activities.

International audience ; Toxicology has been an active research field for many decades, with academic, industrial and government involvement. Modern omics and computational approaches are changing the field, from merely disease-specific observational models into target-specific predictive models. Traditionally, toxicology has strong links with other fields such as biology, chemistry, pharmacology and medicine. With the rise of synthetic and new engineered materials, alongside ongoing prioritisation needs in chemical risk assessment for existing chemicals, early predictive evaluations are becoming of utmost importance to both scientific and regulatory purposes. ELIXIR is an intergovernmental organisation that brings together life science resources from across Europe. To coordinate the linkage of various life science efforts around modern predictive toxicology, the establishment of a new ELIXIR Community is seen as instrumental. In the past few years, joint efforts, building on incidental overlap, have been piloted in the context of ELIXIR. For example, the EU-ToxRisk, diXa, HeCaToS, transQST, and the nanotoxicology community have worked with the ELIXIR TeSS, Bioschemas, and Compute Platforms and activities. In 2018, a core group of interested parties wrote a proposal, outlining a sketch of what this new ELIXIR Toxicology Community would look like. A recent workshop (held September 30th to October 1st, 2020) extended this into an ELIXIR Toxicology roadmap and a shortlist of limited investment-high gain collaborations to give body to this new community. This Whitepaper outlines the results of these efforts and defines our vision of the ELIXIR Toxicology Community and how it complements other ELIXIR activities.

International audience ; Toxicology has been an active research field for many decades, with academic, industrial and government involvement. Modern omics and computational approaches are changing the field, from merely disease-specific observational models into target-specific predictive models. Traditionally, toxicology has strong links with other fields such as biology, chemistry, pharmacology and medicine. With the rise of synthetic and new engineered materials, alongside ongoing prioritisation needs in chemical risk assessment for existing chemicals, early predictive evaluations are becoming of utmost importance to both scientific and regulatory purposes. ELIXIR is an intergovernmental organisation that brings together life science resources from across Europe. To coordinate the linkage of various life science efforts around modern predictive toxicology, the establishment of a new ELIXIR Community is seen as instrumental. In the past few years, joint efforts, building on incidental overlap, have been piloted in the context of ELIXIR. For example, the EU-ToxRisk, diXa, HeCaToS, transQST, and the nanotoxicology community have worked with the ELIXIR TeSS, Bioschemas, and Compute Platforms and activities. In 2018, a core group of interested parties wrote a proposal, outlining a sketch of what this new ELIXIR Toxicology Community would look like. A recent workshop (held September 30th to October 1st, 2020) extended this into an ELIXIR Toxicology roadmap and a shortlist of limited investment-high gain collaborations to give body to this new community. This Whitepaper outlines the results of these efforts and defines our vision of the ELIXIR Toxicology Community and how it complements other ELIXIR activities.

International audience ; Toxicology has been an active research field for many decades, with academic, industrial and government involvement. Modern omics and computational approaches are changing the field, from merely disease-specific observational models into target-specific predictive models. Traditionally, toxicology has strong links with other fields such as biology, chemistry, pharmacology and medicine. With the rise of synthetic and new engineered materials, alongside ongoing prioritisation needs in chemical risk assessment for existing chemicals, early predictive evaluations are becoming of utmost importance to both scientific and regulatory purposes. ELIXIR is an intergovernmental organisation that brings together life science resources from across Europe. To coordinate the linkage of various life science efforts around modern predictive toxicology, the establishment of a new ELIXIR Community is seen as instrumental. In the past few years, joint efforts, building on incidental overlap, have been piloted in the context of ELIXIR. For example, the EU-ToxRisk, diXa, HeCaToS, transQST, and the nanotoxicology community have worked with the ELIXIR TeSS, Bioschemas, and Compute Platforms and activities. In 2018, a core group of interested parties wrote a proposal, outlining a sketch of what this new ELIXIR Toxicology Community would look like. A recent workshop (held September 30th to October 1st, 2020) extended this into an ELIXIR Toxicology roadmap and a shortlist of limited investment-high gain collaborations to give body to this new community. This Whitepaper outlines the results of these efforts and defines our vision of the ELIXIR Toxicology Community and how it complements other ELIXIR activities.

International audience ; Toxicology has been an active research field for many decades, with academic, industrial and government involvement. Modern omics and computational approaches are changing the field, from merely disease-specific observational models into target-specific predictive models. Traditionally, toxicology has strong links with other fields such as biology, chemistry, pharmacology and medicine. With the rise of synthetic and new engineered materials, alongside ongoing prioritisation needs in chemical risk assessment for existing chemicals, early predictive evaluations are becoming of utmost importance to both scientific and regulatory purposes. ELIXIR is an intergovernmental organisation that brings together life science resources from across Europe. To coordinate the linkage of various life science efforts around modern predictive toxicology, the establishment of a new ELIXIR Community is seen as instrumental. In the past few years, joint efforts, building on incidental overlap, have been piloted in the context of ELIXIR. For example, the EU-ToxRisk, diXa, HeCaToS, transQST, and the nanotoxicology community have worked with the ELIXIR TeSS, Bioschemas, and Compute Platforms and activities. In 2018, a core group of interested parties wrote a proposal, outlining a sketch of what this new ELIXIR Toxicology Community would look like. A recent workshop (held September 30th to October 1st, 2020) extended this into an ELIXIR Toxicology roadmap and a shortlist of limited investment-high gain collaborations to give body to this new community. This Whitepaper outlines the results of these efforts and defines our vision of the ELIXIR Toxicology Community and how it complements other ELIXIR activities.

International audience ; Toxicology has been an active research field for many decades, with academic, industrial and government involvement. Modern omics and computational approaches are changing the field, from merely disease-specific observational models into target-specific predictive models. Traditionally, toxicology has strong links with other fields such as biology, chemistry, pharmacology and medicine. With the rise of synthetic and new engineered materials, alongside ongoing prioritisation needs in chemical risk assessment for existing chemicals, early predictive evaluations are becoming of utmost importance to both scientific and regulatory purposes. ELIXIR is an intergovernmental organisation that brings together life science resources from across Europe. To coordinate the linkage of various life science efforts around modern predictive toxicology, the establishment of a new ELIXIR Community is seen as instrumental. In the past few years, joint efforts, building on incidental overlap, have been piloted in the context of ELIXIR. For example, the EU-ToxRisk, diXa, HeCaToS, transQST, and the nanotoxicology community have worked with the ELIXIR TeSS, Bioschemas, and Compute Platforms and activities. In 2018, a core group of interested parties wrote a proposal, outlining a sketch of what this new ELIXIR Toxicology Community would look like. A recent workshop (held September 30th to October 1st, 2020) extended this into an ELIXIR Toxicology roadmap and a shortlist of limited investment-high gain collaborations to give body to this new community. This Whitepaper outlines the results of these efforts and defines our vision of the ELIXIR Toxicology Community and how it complements other ELIXIR activities.

This is the postprint (accepted manuscript) version of the article published in Trends in Analytical Chemistry. https://doi.org/10.1016/j.trac.2018.03.009 ; Thirty-seven laboratories from 25 countries present the development of an inter-laboratory testing scheme for the analysis of seven illicit drug residues in standard solutions, tap- and wastewater. Almost 10 000 concentration values were evaluated: triplicates of up to five samples and 26 laboratories per year. The setup was substantially improved with experiences gained across the six repetitions (e.g. matrix type, sample conditions, spiking levels). From this, (pre-)analytical issues (e.g. pH adjustment, filtration) were revealed for specific analytes which resulted in formulation of best-practice protocols for inter-laboratory setup and analytical procedures. The results illustrate the effectiveness of the inter-laboratory setup to assess laboratory performance in the framework of wastewater-based epidemiology. The exercise proved that measurements of laboratories were of high quality (>80% satisfactory results for six out of seven analytes) and that analytical follow-up is important to assist laboratories in improving robustness of wastewater-based epidemiology results ; This article is based upon work from COST Action ES1307 supported by COST (European Cooperation in Science and Technology). We wish to acknowledge EMCDDA and Yeonsuk Ryu for support in the organization of the scheme and assistance in the preparation of the test samples, respectively. The following funding sources are acknowledged: the Research Foundation – Flanders (FWO) (Grant number: 1285216N), the Spanish Ministry of Economy, Industry and Competitiveness, the Generalitat Valenciana, Xunta de Galicia, Stavros Niarchos Foundation, Office for Combating Narcotic Drug Abuse of the Government of the Republic of Croatia, EU FP7 project SOLUTIONS (603437), the Government of Catalonia, the Natural Sciences and Engineering Research Council of Canada (NSERC), Ministry of Education, Youth and ...

The presence of SARS-CoV-2 RNA in wastewater was first reported in March 2020. Over the subsequent months, the potential for wastewater surveillance to contribute to COVID-19 mitigation programmes has been the focus of intense national and international research activities, gaining the attention of policy makers and the public. As a new application of an established methodology, focused collaboration between public health practitioners and wastewater researchers is essential to developing a common understanding on how, when and where the outputs of this non-invasive community-level approach can deliver actionable outcomes for public health authorities. Within this context, the NORMAN SCORE "SARS-CoV-2 in sewage" database provides a platform for rapid, open access data sharing, validated by the uploading of 276 data sets from nine countries to-date. Through offering direct access to underpinning meta-data sets (and describing its use in data interpretation), the NORMAN SCORE database is a resource for the development of recommendations on minimum data requirements for wastewater pathogen surveillance. It is also a tool to engage public health practitioners in discussions on use of the approach, providing an opportunity to build mutual understanding of the demand and supply for data and facilitate the translation of this promising research application into public health practice. ; All authors wish to thank the WWTP operators for providing samples. LL, AH and MV would like to acknowledge the VINNOVA (Swedish Governmental Agency for Innovation Systems) DRIZZLE – Centre for Stormwater Management (Grant no. 2016-05176) and the technical expertise provided by the Stormwater&Sewers network, Nireas-International Water Research Center of the University of Cyprus would like to thank the Sewerage Board of Limassol-Amathus (SBLA), the Sewerage Board of Nicosia (SBN) and the Paralimni Sewerage Board (PSB) for the provision of influent samples, for the purpose of performing this work. MPD wishes to thank COVIDBENS Inv04020 financed by EDAR Bens S.A, A Coruña, FYL wishes to thank Z Cetecioglu Gurol (KTH) and P Haglund (Umeå University) and TM would like to acknowledge financial support from APVV-19-0250, PP-COVID-20-0019, ASS8 and VIR-SCAN. Authors from the Univ Jaume LB, FH, MB and RdL acknowledge the financial support from Dirección General del Agua, Generalitat Valenciana, to develop the project "Covid_Wastewater", as well as the help E. Santateresa and N. Zamorano from FACSA, for the invaluable support in performing this work. RdL. was funded through a Beatriz Galindo Fellowship of the Ministerio de Educación y Formación Profesional, Spanish Government (BEAGAL18/00042). TM wishes to thank the generous support of the Operational Program Integrated Infrastructure for the project "Strategic research in the field of SMART monitoring, treatment and preventive protection against coronavirus (SARS-CoV-2) ", Project no. 313011ASS8 (co-financed by the European Regional Development Fund) and the project VIR-SCAN - Wastewater monitoring data as an early warning tool to alert COVID-19 in the population (EOSCsecretariat.eu has received funding from the European Union's Horizon Program call H2020-INFRAEOSC- 05-2018-2019, grant Agreement number 831644). SK (IBISS) acknowledges the financial support from Ministry of Education, Science and Technological Development of Republic of Serbia grant No 451-03-9/2021-14/ 200007.