LIVIVO - The Search Portal for Life Sciences

zur deutschen Oberfläche wechseln
Advanced search

Search results

Result 1 - 5 of total 5

Search options

  1. Article ; Online: The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis.

    Schymanski, E L / Meinert, C / Meringer, M / Brack, W

    Analytica chimica acta

    2008  Volume 615, Issue 2, Page(s) 136–147

    Abstract: Structure generation and mass spectral classifiers have been incorporated into a new method to gain further information from low-resolution GC-MS spectra and subsequently assist in the identification of toxic compounds isolated using effect-directed ... ...

    Abstract Structure generation and mass spectral classifiers have been incorporated into a new method to gain further information from low-resolution GC-MS spectra and subsequently assist in the identification of toxic compounds isolated using effect-directed fractionation. The method has been developed for the case where little analytical information other than the mass spectrum is available, common, for example, in effect-directed analysis (EDA), where further interpretation of the mass spectra is necessary to gain additional information about unknown peaks in the chromatogram. Structure generation from a molecular formula alone rapidly leads to enormous numbers of structures; hence reduction of these numbers is necessary to focus identification or confirmation efforts. The mass spectral classifiers and structure generation procedure in the program MOLGEN-MS was enhanced by including additional classifier information available from the NIST05 database and incorporation of post-generation 'filtering criteria'. The presented method can reduce the number of possible structures matching a spectrum by several orders of magnitude, creating much more manageable data sets and increasing the chance of identification. Examples are presented to show how the method can be used to provide 'lines of evidence' for the identity of an unknown compound. This method is an alternative to library search of mass spectra and is especially valuable for unknowns where no clear library match is available.
    Language English
    Publishing date 2008-05-19
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1483436-4
    ISSN 1873-4324 ; 0003-2670
    ISSN (online) 1873-4324
    ISSN 0003-2670
    DOI 10.1016/j.aca.2008.03.060
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  2. Article ; Online: The role of analytical chemistry in exposure science: Focus on the aquatic environment.

    Hernández, F / Bakker, J / Bijlsma, L / de Boer, J / Botero-Coy, A M / Bruinen de Bruin, Y / Fischer, S / Hollender, J / Kasprzyk-Hordern, B / Lamoree, M / López, F J / Laak, T L Ter / van Leerdam, J A / Sancho, J V / Schymanski, E L / de Voogt, P / Hogendoorn, E A

    Chemosphere

    2019  Volume 222, Page(s) 564–583

    Abstract: Exposure science, in its broadest sense, studies the interactions between stressors (chemical, biological, and physical agents) and receptors (e.g. humans and other living organisms, and non-living items like buildings), together with the associated ... ...

    Abstract Exposure science, in its broadest sense, studies the interactions between stressors (chemical, biological, and physical agents) and receptors (e.g. humans and other living organisms, and non-living items like buildings), together with the associated pathways and processes potentially leading to negative effects on human health and the environment. The aquatic environment may contain thousands of compounds, many of them still unknown, that can pose a risk to ecosystems and human health. Due to the unquestionable importance of the aquatic environment, one of the main challenges in the field of exposure science is the comprehensive characterization and evaluation of complex environmental mixtures beyond the classical/priority contaminants to new emerging contaminants. The role of advanced analytical chemistry to identify and quantify potential chemical risks, that might cause adverse effects to the aquatic environment, is essential. In this paper, we present the strategies and tools that analytical chemistry has nowadays, focused on chromatography hyphenated to (high-resolution) mass spectrometry because of its relevance in this field. Key issues, such as the application of effect direct analysis to reduce the complexity of the sample, the investigation of the huge number of transformation/degradation products that may be present in the aquatic environment, the analysis of urban wastewater as a source of valuable information on our lifestyle and substances we consumed and/or are exposed to, or the monitoring of drinking water, are discussed in this article. The trends and perspectives for the next few years are also highlighted, when it is expected that new developments and tools will allow a better knowledge of chemical composition in the aquatic environment. This will help regulatory authorities to protect water bodies and to advance towards improved regulations that enable practical and efficient abatements for environmental and public health protection.
    MeSH term(s) Chemistry Techniques, Analytical ; Ecosystem ; Environmental Exposure/analysis ; Environmental Monitoring ; Humans
    Language English
    Publishing date 2019-01-23
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 120089-6
    ISSN 1879-1298 ; 0045-6535 ; 0366-7111
    ISSN (online) 1879-1298
    ISSN 0045-6535 ; 0366-7111
    DOI 10.1016/j.chemosphere.2019.01.118
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    In stock of ZB MED Cologne/Königswinter

    Zs.A 2540: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  3. Article: An ecotoxicological view on neurotoxicity assessment

    Legradi, J. B / Di Paolo, C / Kraak, M. H. S / van der Geest, H. G / Schymanski, E. L / Williams, A. J / Dingemans, M. M. L / Massei, R / Brack, W / Cousin, X / Begout, M.-L / van der Oost, R / Carion, A / Suarez-Ulloa, V / Silvestre, F / Escher, B. I / Engwall, M / Nilén, G / Keiter, S. H /
    Pollet, D / Waldmann, P / Kienle, C / Werner, I / Haigis, A.-C / Knapen, D / Vergauwen, L / Spehr, M / Schulz, W / Busch, W / Leuthold, D / Scholz, S / vom Berg, C. M / Basu, N / Murphy, C. A / Lampert, A / Kuckelkorn, J / Grummt, T / Hollert, H

    Environmental sciences Europe. 2018 Dec., v. 30, no. 1

    2018  

    Abstract: The numbers of potential neurotoxicants in the environment are raising and pose a great risk for humans and the environment. Currently neurotoxicity assessment is mostly performed to predict and prevent harm to human populations. Despite all the efforts ... ...

    Abstract The numbers of potential neurotoxicants in the environment are raising and pose a great risk for humans and the environment. Currently neurotoxicity assessment is mostly performed to predict and prevent harm to human populations. Despite all the efforts invested in the last years in developing novel in vitro or in silico test systems, in vivo tests with rodents are still the only accepted test for neurotoxicity risk assessment in Europe. Despite an increasing number of reports of species showing altered behaviour, neurotoxicity assessment for species in the environment is not required and therefore mostly not performed. Considering the increasing numbers of environmental contaminants with potential neurotoxic potential, eco-neurotoxicity should be also considered in risk assessment. In order to do so novel test systems are needed that can cope with species differences within ecosystems. In the field, online-biomonitoring systems using behavioural information could be used to detect neurotoxic effects and effect-directed analyses could be applied to identify the neurotoxicants causing the effect. Additionally, toxic pressure calculations in combination with mixture modelling could use environmental chemical monitoring data to predict adverse effects and prioritize pollutants for laboratory testing. Cheminformatics based on computational toxicological data from in vitro and in vivo studies could help to identify potential neurotoxicants. An array of in vitro assays covering different modes of action could be applied to screen compounds for neurotoxicity. The selection of in vitro assays could be guided by AOPs relevant for eco-neurotoxicity. In order to be able to perform risk assessment for eco-neurotoxicity, methods need to focus on the most sensitive species in an ecosystem. A test battery using species from different trophic levels might be the best approach. To implement eco-neurotoxicity assessment into European risk assessment, cheminformatics and in vitro screening tests could be used as first approach to identify eco-neurotoxic pollutants. In a second step, a small species test battery could be applied to assess the risks of ecosystems.
    Keywords adverse effects ; chemoinformatics ; ecosystems ; ecotoxicology ; human population ; humans ; in vitro studies ; in vivo studies ; interspecific variation ; mechanism of action ; models ; monitoring ; neurotoxicity ; neurotoxins ; pollutants ; pollution ; risk ; risk assessment ; rodents ; screening ; trophic levels ; Europe
    Language English
    Dates of publication 2018-12
    Size p. 46.
    Publishing place Springer Berlin Heidelberg
    Document type Article
    Note Review
    ZDB-ID 2593962-2
    ISSN 2190-4715 ; 2190-4707
    ISSN (online) 2190-4715
    ISSN 2190-4707
    DOI 10.1186/s12302-018-0173-x
    Database NAL-Catalogue (AGRICOLA)

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  4. Article ; Online: Metabolite identification

    Creek, D.J. / Dunn, W.B. / Fiehn, O. / Griffin, J.L. / Hall, R.D. / Lei, Z. / Mistrik, R. / Neumann, S. / Schymanski, E.L. / Trengove, R. / Wolfender, J.

    Metabolomics

    are you sure? And how do your peers gauge your confidence?

    2014  Volume 10

    Abstract: Metabolomics is still faced with several significant challenges which currently limit its full scientific potential. The identification of metabolites is essential to convert analytical data into meaningful biological knowledge. However, identification ... ...

    Abstract Metabolomics is still faced with several significant challenges which currently limit its full scientific potential. The identification of metabolites is essential to convert analytical data into meaningful biological knowledge. However, identification confidence can vary widely because the process of identification is complex and dependent on the analytical platform and robustness of the methods applied, as well as the databases and resources used. Confident and unequivocal structure identification requires significant effort, which is multiplied dramatically in non-targeted metabolomics studies where 10–100s of metabolites can be deemed as biologically important and require identification. Mass spectrometry (MS), nuclear magnetic resonance spectroscopy (NMR) or integrated MS–NMR strategies (Dunn et al. 2013; Kind and Fiehn 2010; van der Hooft et al. 2011) provide much information for the identification of metabolites (e.g. 1D/2D-NMR and MS/MS).
    Keywords spectrometry data
    Language English
    Publishing country nl
    Document type Article ; Online
    ZDB-ID 2250617-2
    ISSN 1573-3882
    ISSN 1573-3882
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

    More links

    Kategorien

    In stock of ZB MED Cologne/Königswinter

    Zs.A 6361: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
    ab Jg. 2022: Lesesaal (EG)

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

  5. Article: An ecotoxicological view on neurotoxicity assessment.

    Legradi, J B / Di Paolo, C / Kraak, M H S / van der Geest, H G / Schymanski, E L / Williams, A J / Dingemans, M M L / Massei, R / Brack, W / Cousin, X / Begout, M-L / van der Oost, R / Carion, A / Suarez-Ulloa, V / Silvestre, F / Escher, B I / Engwall, M / Nilén, G / Keiter, S H /
    Pollet, D / Waldmann, P / Kienle, C / Werner, I / Haigis, A-C / Knapen, D / Vergauwen, L / Spehr, M / Schulz, W / Busch, W / Leuthold, D / Scholz, S / Vom Berg, C M / Basu, N / Murphy, C A / Lampert, A / Kuckelkorn, J / Grummt, T / Hollert, H

    Environmental sciences Europe

    2018  Volume 30, Issue 1, Page(s) 46

    Abstract: The numbers of potential neurotoxicants in the environment are raising and pose a great risk for humans and the environment. Currently neurotoxicity assessment is mostly performed to predict and prevent harm to human populations. Despite all the efforts ... ...

    Abstract The numbers of potential neurotoxicants in the environment are raising and pose a great risk for humans and the environment. Currently neurotoxicity assessment is mostly performed to predict and prevent harm to human populations. Despite all the efforts invested in the last years in developing novel in vitro or in silico test systems, in vivo tests with rodents are still the only accepted test for neurotoxicity risk assessment in Europe. Despite an increasing number of reports of species showing altered behaviour, neurotoxicity assessment for species in the environment is not required and therefore mostly not performed. Considering the increasing numbers of environmental contaminants with potential neurotoxic potential, eco-neurotoxicity should be also considered in risk assessment. In order to do so novel test systems are needed that can cope with species differences within ecosystems. In the field, online-biomonitoring systems using behavioural information could be used to detect neurotoxic effects and effect-directed analyses could be applied to identify the neurotoxicants causing the effect. Additionally, toxic pressure calculations in combination with mixture modelling could use environmental chemical monitoring data to predict adverse effects and prioritize pollutants for laboratory testing. Cheminformatics based on computational toxicological data from in vitro and in vivo studies could help to identify potential neurotoxicants. An array of in vitro assays covering different modes of action could be applied to screen compounds for neurotoxicity. The selection of in vitro assays could be guided by AOPs relevant for eco-neurotoxicity. In order to be able to perform risk assessment for eco-neurotoxicity, methods need to focus on the most sensitive species in an ecosystem. A test battery using species from different trophic levels might be the best approach. To implement eco-neurotoxicity assessment into European risk assessment, cheminformatics and in vitro screening tests could be used as first approach to identify eco-neurotoxic pollutants. In a second step, a small species test battery could be applied to assess the risks of ecosystems.
    Language English
    Publishing date 2018-12-14
    Publishing country Germany
    Document type Journal Article ; Review
    ZDB-ID 2593962-2
    ISSN 2190-4715 ; 2190-4707
    ISSN (online) 2190-4715
    ISSN 2190-4707
    DOI 10.1186/s12302-018-0173-x
    Database MEDical Literature Analysis and Retrieval System OnLINE

    More links

    Kategorien

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

To top