Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s CompTox Chemistry Dashboard
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The US EPA's CompTox Chemistry Dashboard is a public online chemistry database that contains over 720,000 chemicals. It was developed to support EPA's computational toxicology research. The dashboard provides chemical structure information, properties, identifiers, and references that can help identify unknown chemicals from mass spectrometry data. Searches on the dashboard can rank results based on the number of associated data sources for each chemical, helping to identify unknowns. The dashboard was shown to outperform other databases in identifying chemicals from monoisotopic masses and formulas in test searches. Additional features like product use data and bioassay results further aid in structure identification. Future work includes incorporating "MS-ready" chemical structures and collaborating on standardizing non-targeted analysis
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The CompTox Chemicals Dashboard is an open chemistry resource and web-based application containing data for ~900,000 substances. While it pales in comparison to other online resources containing many tens of millions of chemical substances it represents two decades of effort to aggregate and curate chemical data to deliver access to physicochemical properties and environmental fate and transport data, in vitro and in vivo toxicity data and consumer product data for over 500,000 products. Associated with the chemical substance collections are specific lists based on chemical classes (e.g. polychlorinated biphenyls (PCBs)), usage categories (e.g. flame retardants, pesticides), specific environmental classes of interest (e.g. disinfectant by-products) and regulatory lists (e.g. TSCA, Toxics release inventory data). The underlying database expands daily as a result of the efforts of curators who continue to harvest data from peer-reviewed publications, regulatory documents and relevant online databases. The cheminformatics architecture allows for mapping between parent chemicals and related substances including metabolites and environmental degradants. The dashboard has become a valuable resource in the identification of chemical substances in the environment.
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. Our research using HRMS for non-targeted and suspect screening analyses utilizes Advanced Search capabilities including mass and formula-based searches. A specific type of data mapping in the underpinning database, using “MS-Ready” structures, has proven to be a valuable approach for structure identification that links structures that can be identified via HRMS with related substances in the form of salts, and other multi-component mixtures that are available in commerce. These MS-Ready structures have been used as an input set for computational MS-fragmentation to provide a database against which to search experimental data for spectral matching. This presentation will provide an overview of how CompTox Chemicals Dashboard, the underlying data, and how it supports structure identification and non-targeted analysis in chemical forensics. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
New Approach Methods - What is That?
New Approach Methods - What is That?US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Presentation for Texas A&M Superfund Research Center virtual learning series, Big Data in Environmental Science and Toxicology. More details at https://superfund.tamu.edu/big-data-session-2-aug-18-2021/How to place your research questions or results into the context of the "Lega...
How to place your research questions or results into the context of the "Lega...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
I do not have enough information to answer that question. The dashboard contains lists of chemicals from various sources, but does not state the number of chemicals in the Toxics Release Inventory list specifically.Adding complex expert knowledge into chemical database and transforming surfa...
Adding complex expert knowledge into chemical database and transforming surfa...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This document discusses adding complex expert knowledge about surfactants to chemical databases to aid in the identification of unknown compounds from wastewater samples. It describes how over 60% of peaks detected by high resolution mass spectrometry in wastewater samples are unknown. Literature data on surfactant properties and spectra were compiled and added to databases to support the identification of homologous series and complex mixtures present. A list of surfactants was developed and incorporated into toxicity databases to enable in silico modeling and computational mass spectrometry approaches to aid non-target screening. International collaboration is helping to establish a global exchange of suspect lists to support the identification of unknown contaminants.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The US-EPA Chemicals Dashboard is an integrated data hub providing centralized access to environmental chemistry data to support EPA and partner decision making. It contains nearly 900,000 chemical substances with experimental and predicted physical/chemical properties, hazard, exposure, and toxicity data. Users can perform various search types including basic searches by chemical name/identifier, structure-based searches, and batch searches for lists of chemicals. Detailed chemical pages display curated data from sources like ToxCast/Tox21 along with linked analogous chemicals and real-time predictive models. The goal is to improve efficiency in chemical risk assessment through easy access to this centralized chemical data resource.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data for over 4000 chemicals and ~1500 assays, and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include an interactive read-across module, real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...
PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~880,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within the database. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.The EPA iCSS Chemistry Dashboard to Support Compound Identification Using Hig...
There is a growing need for rapid chemical screening and prioritization to inform regulatory decision-making on thousands of chemicals in the environment. We have previously used high-resolution mass spectrometry to examine household vacuum dust samples using liquid chromatography time-of-flight mass spectrometry (LC-TOF/MS). Using a combination of exact mass, isotope distribution, and isotope spacing, molecular features were matched with a list of chemical formulas from the EPA’s Distributed Structure-Searchable Toxicity (DSSTox) database. This has further developed our understanding of how openly available chemical databases, together with the appropriate searches, could be used for the purpose of compound identification. We report here on the utility of the EPA’s iCSS Chemistry Dashboard for the purpose of compound identification using searches against a database of over 720,000 chemicals. We also examine the benefits of QSAR prediction for the purpose of retention time prediction to allow for alignment of both chromatographic and mass spectral properties. This abstract does not reflect U.S. EPA policy.
Social Networking Tools for Scientists and Building an Online Profile
Social Networking Tools for Scientists and Building an Online ProfileUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This document discusses social networking tools that scientists can use to build their online profile, share their work, and increase their impact and visibility. It encourages scientists to claim an ORCID identifier and invest 2 hours per month maintaining their online profile. Several specific tools are highlighted, including LinkedIn for networking and displaying work, SlideShare for sharing presentations, ResearchGate and Academia.edu for networking and tracking citations, Google Scholar for tracking publications and citations, and ORCID as a unique identifier for scientists. The document recommends registering for an ORCID, developing a LinkedIn profile, tracking Google Scholar citations, and choosing ResearchGate or Academia.edu to participate in building an online profile.Building an Online Profile: Social Networking and Amplification Tools for Sc...
Building an Online Profile: Social Networking and Amplification Tools for Sc...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Many of us nowadays invest significant amounts of time in sharing our activities and opinions with friends and family via social networking tools such as Facebook, Twitter or other related websites. However, despite the availability of many platforms for scientists to connect and share with their peers in the scientific community the majority do not make use of these tools, despite their promise and potential impact and influence on our careers. We are already being indexed and exposed on the internet via our publications, presentations and data and new “AltMetric scores” are being assigned to scientific publications as measures of popularity and, supposedly, of impact. We now have even more ways to contribute to science, to annotate and curate data, to “publish” in new ways, and many of these activities are as part of a growing crowdsourcing network. This presentation provides an overview of the various types of networking and collaborative sites available to scientists and ways to expose your scientific activities online. It will discuss the new world of AltMetrics that is in an explosive growth curve and will help you understand how to influence and leverage some of these new measures. Participating online, whether it be simply for career advancement or for wider exposure of your research, there are now a series of web applications that can provide a great opportunity to develop a scientific profile within the community.More Related Content
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An examination of data quality on QSAR Modeling in regards to the environment...
An examination of data quality on QSAR Modeling in regards to the environment...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The development of QSAR models is critically dependent on the quality of available data. As part of our efforts to develop public platforms to provide access to predictive models, we have attempted to discriminate the influence of the quality versus quantity of data available to develop and validate QSAR models. We have focused our efforts on the widely used EPISuite software that was initially developed over two decades ago and, specifically, on the PHYSPROP dataset used to train the EPISuite prediction models. This presentation will review our approaches to examining key datasets, the delivery of curated data and the development of machine-learning models for thirteen separate property endpoints of interest to environmental science. We will also review how these data will be made freely accessible to the community via a new “chemistry dashboard”. This abstract does not reflect U.S. EPA policyOpen PHACTS Chemistry Platform Update and Learnings
Open PHACTS Chemistry Platform Update and Learnings US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was a webinar update to the Open PHACTS community regarding the release of the OPen PHACTS open source components of the Chemical Registration System and, more specifically, the Chemical validation and Standardization Platform. The need for a community set of rules was driven home with the Chemical validation and Standardization Platform potentially being an example platform for the rules. The needs for chemistry standards, database tools and data curation at the ch...
The needs for chemistry standards, database tools and data curation at the ch...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation highlights known challenges with the production of high quality chemical databases and outline recent efforts made to address these challenges. Specific examples will be provided illustrating these challenges within the U.S. Environmental Protection Agency (EPA) Computational Toxicology Program. This includes consolidating EPA’s ACToR and DSSTox databases, augmenting computed properties and list search features, and introducing quality metrics to assess confidence in chemical structure assignments across hundreds of thousands of chemical substance records. The past decade has seen enormous investments in the generation and release of data from studies of chemicals and their toxicological effects. There is, however, commonly little concern given to provenance and, more generally, to the quality of the data. The presentation will emphasize the importance of rigorous data review procedures, progress in web-based public access to accurate chemical data sets for use in predictive modeling, and the benefits that these efforts will deliver to toxicologists to embrace the “Big Data” era.
This abstract does not necessarily represent the views of the U.S. Environmental Protection Agency.
Chemical identification of unknowns in high resolution mass spectrometry usin...
Chemical identification of unknowns in high resolution mass spectrometry usin...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Non-targeted and suspect screening studies using high resolution mass spectrometry (HRMS) have revolutionized the detection of chemicals in complex matrices. However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. The US EPA has developed functionality within the CompTox Chemicals Dashboard (https://comptox.epa.gov) to address challenges related to data processing and analysis in HRMS. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. Combining these tools into a comprehensive workflow improves certainty in candidate identification. This presentation will introduce the tools and combined workflow, including visualization and access via the CompTox Chemicals Dashboard. These tools, data, and visualization approaches within an open chemistry resource provides a publicly available software tool to support structure identification and non-targeted analyses. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Structure identification by Mass Spectrometry Non-Targeted Analysis using the...
Structure identification by Mass Spectrometry Non-Targeted Analysis using the...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Identification of unknowns in mass spectrometry based non-targeted analyses (NTA) requires the integration of complementary pieces of data to arrive at a confident, consensus structure. Researchers use chemical reference databases, spectral matching, fragment prediction tools, retention time prediction tools, and a variety of other data to arrive at tentative, probable, and confirmed, if possible, identifications. With the diverse, robust data contained within the US EPA’s CompTox Chemistry Dashboard (https://comptox.epa.gov), the goal of this research is to identify and implement a harmonized identification tool and workflow using previously generated chemistry data. Data has been compiled from product use, functional use prediction models, environmental media occurrence prediction models, and PubMed references, among other sources. We will report on our development of a visualization tool whereby users can visualize the relative contribution of identification-based metrics on a list of candidate structures and observe the greatest likelihood of occurrence. These data and visualization tools support NTA identification via the Dashboard and demonstrate an open, accessible tool for all users of HRMS data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Accessing information for chemicals in hydraulic fracturing fluids using the ...
Accessing information for chemicals in hydraulic fracturing fluids using the ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The document describes the EPA's CompTox Chemistry Dashboard, which provides access to data on over 760,000 chemicals. It focuses on how the Dashboard can be used to access information on chemicals used in hydraulic fracturing. Key features include searching for chemicals by name or formula, viewing associated property and hazard data, and links to other resources. The process of curating chemical lists from sources like EPA's hydraulic fracturing study involves mapping names to CAS numbers and structures through iterative checking. This allows accessing additional screening data, exposure information, and integrating identifiers to support searches.Structure identification approaches using the EPA CompTox Chemicals Dashboard...
Structure identification approaches using the EPA CompTox Chemicals Dashboard...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The document discusses how the EPA's CompTox Chemicals Dashboard can be used to support mass spectrometry analyses for structure identification. The Dashboard contains data on over 800,000 chemicals including properties, lists, and links to other resources. It allows searching by formula, structure, and mass to find related chemicals. Candidate structures can be ranked using metadata. Predicted mass spectra from over 800,000 structures may also be accessible. The Dashboard integrates data to help identify unknown chemicals detected by mass spectrometry.New developments in delivering public access to data from the National Center...
New developments in delivering public access to data from the National Center...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The National Center for Computational Toxicology at the EPA has developed the CompTox Chemistry Dashboard to provide public access to toxicity and chemical property data. The dashboard integrates data from high-throughput screening, predicted properties, chemical hazard assessments, literature searches, and exposure information for over 760,000 chemicals. It allows users to search for chemicals individually or in batches, access detailed chemical pages, view predicted and experimental properties, and download open data. The dashboard is meant to be an integration hub that makes NCCT's data and models more accessible and reusable to other scientists.Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...
Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are advancing the identification of emerging contaminants in environmental matrices, improving the means by which exposure analyses can be conducted. However, confidence in structure identification of unknowns in NTA presents challenges to analytical chemists. Structure identification requires integration of complementary data types such as reference databases, fragmentation prediction tools, and retention time prediction models. The goal of this research is to optimize and implement structure identification functionality within the US EPA’s CompTox Chemistry Dashboard, an open chemistry resource and web application containing data for ~760,000 substances. Rank-ordering the number of sources associated with chemical records within the Dashboard (Data Source Ranking) improves the identification of unknowns by bringing the most likely candidate structures to the top of a search results list. Database searching has been further optimized with the generation of MS-Ready Structures. MS-Ready structures are de-salted, stripped of stereochemistry, and mixture separated to replicate the form of a chemical observed via HRMS. Functionality to conduct batch searching of molecular formulae and monoisotopic masses was designed and released to improve searching efforts. Finally, a scoring-based identification scheme was developed, optimized, and surfaced via the Dashboard using multiple data streams contained within the database underlying the Dashboard. The scoring-based identification scheme improved the identification of unknowns over previous efforts using data source ranking alone. Combining these steps within an open chemistry resource provides a freely available software tool for structure identification and NTA. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Development of a Tool for Systematic Integration of Traditional and New Appro...
Development of a Tool for Systematic Integration of Traditional and New Appro...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Multiple regulatory bodies (EPA, ECHA, Health Canada) are currently tasked with prioritizing chemicals for data collection and risk assessments. These prioritization efforts are in response to regulatory mandates to identify chemicals for further assessment. We have developed a web-based application that enables a rapid, flexible and transparent prioritization process. The tool includes multiple data streams related to human and ecological hazard, exposure, and physicochemical properties (persistence and bioaccumulation). For human hazard, the data streams include quantitative points of departure (PODs) that are compiled from multiple sources such as EPA ToxRefDB, ECHA, COSMOS; estimated PODs from high-throughput in vitro screening assays and computational models; and qualitative measurements and predictions of specific endpoints (e.g., genotoxicity, endocrine activity). For ecological hazard, quantitative PODs are taken from the EPA ECOTOX database. Exposure information includes production volume, quantitative predictions using the EPA ExpoCast and SHEDS models, biomonitoring data, and qualitative information such as media occurrence, use profiles and likelihood of consumer and childhood exposures. The use of the tool is illustrated by prioritizing chemicals related to TSCA and the Safer Choice Ingredient List. The underpinning data streams for this application are already available in the EPA CompTox Chemistry Dashboard and have been repurposed to deliver this application. This is in keeping with our overarching software development methodology of providing multiple “building blocks” in the form of databases, web services and visualization components to deliver fit-for purpose applications to the relevant audiences. This abstract does not necessarily represent U.S. EPA policy.US EPA CompTox Chemistry Dashboard as a source of data to fill data gaps for ...
US EPA CompTox Chemistry Dashboard as a source of data to fill data gaps for ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Chemical risk assessment is both time-consuming and difficult because it requires the assembly of data for chemicals generally distributed across multiple sources. The US EPA CompTox Chemistry Dashboard is a publicly accessible web-based application providing access to various data streams on ~760,000 chemical substances. These data include experimental and predicted physicochemical property data, bioassay screening data associated with the ToxCast program, consumer product and functional use information and a myriad of related data of value to environmental scientists and toxicologists. At this stage of development, the public dashboard provides access to almost 20 predicted physicochemical and environmental fate and transport endpoints with full transparency in terms of model performance. Experimental and predicted human and ecological toxicity data are also available, as are in vitro to in vivo extrapolation dosimetry predictions and predicted exposure and functional use. In parallel to the CompTox Chemistry Dashboard we are developing RapidTox, a web-based application that enables a rapid, flexible and transparent prioritization process for sets of chemicals using several previously used workflows focused on scoring of traditional risk metrics and the inclusion of alternative hazard and exposure estimates. This presentation will give an overview of the CompTox Chemistry Dashboard, RapidTox, our approaches to building transparent and open prediction models, and our efforts to provide access to real time predictions. This abstract does not necessarily represent U.S. EPA policy.Web-based access to data for >600 disinfection by-products via the EPA CompTo...
Web-based access to data for >600 disinfection by-products via the EPA CompTo...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The US EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) is a freely available web-based application providing access to data for ~900,000 chemical substances, the majority of these represented as chemical structures. The Dashboard also provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders and, in particular, a list of hundreds of disinfection by-product (DBP) chemicals reported in the literature and detected in the laboratory using mass spectrometric techniques. Many of these chemicals are explicit chemical structures whose structures have been confirmed using purchased or synthesized reference standards. However, some of these chemicals may be ambiguous in nature with no explicit positional isomers being possible to define but the formula and mass spec fragmentation sufficient to define a class of chemicals (e.g. dichlorophenol). Such chemicals may be represented with ambiguous chemical structure forms, so-called Markush structures, and mapped to the individual class members. Chemicals accessible via the Dashboard can include access to a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, product use information extracted from safety data sheets, and integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. Since DBP chemicals are primarily identified using mass spectrometric techniques specific search types have been developed to directly support the non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within the database. This presentation will provide an overview of the Dashboard, the ongoing expansion of the DBP chemical list and specific functionality supporting identification of DBPs by mass spectrometry. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The CompTox Chemicals Dashboard is an open chemistry resource and web-based application containing data for ~900,000 substances. While it pales in comparison to other online resources containing many tens of millions of chemical substances it represents two decades of effort to aggregate and curate chemical data to deliver access to physicochemical properties and environmental fate and transport data, in vitro and in vivo toxicity data and consumer product data for over 500,000 products. Associated with the chemical substance collections are specific lists based on chemical classes (e.g. polychlorinated biphenyls (PCBs)), usage categories (e.g. flame retardants, pesticides), specific environmental classes of interest (e.g. disinfectant by-products) and regulatory lists (e.g. TSCA, Toxics release inventory data). The underlying database expands daily as a result of the efforts of curators who continue to harvest data from peer-reviewed publications, regulatory documents and relevant online databases. The cheminformatics architecture allows for mapping between parent chemicals and related substances including metabolites and environmental degradants. The dashboard has become a valuable resource in the identification of chemical substances in the environment.
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. Our research using HRMS for non-targeted and suspect screening analyses utilizes Advanced Search capabilities including mass and formula-based searches. A specific type of data mapping in the underpinning database, using “MS-Ready” structures, has proven to be a valuable approach for structure identification that links structures that can be identified via HRMS with related substances in the form of salts, and other multi-component mixtures that are available in commerce. These MS-Ready structures have been used as an input set for computational MS-fragmentation to provide a database against which to search experimental data for spectral matching. This presentation will provide an overview of how CompTox Chemicals Dashboard, the underlying data, and how it supports structure identification and non-targeted analysis in chemical forensics. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
New Approach Methods - What is That?
New Approach Methods - What is That?US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Presentation for Texas A&M Superfund Research Center virtual learning series, Big Data in Environmental Science and Toxicology. More details at https://superfund.tamu.edu/big-data-session-2-aug-18-2021/How to place your research questions or results into the context of the "Lega...
How to place your research questions or results into the context of the "Lega...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
I do not have enough information to answer that question. The dashboard contains lists of chemicals from various sources, but does not state the number of chemicals in the Toxics Release Inventory list specifically.Adding complex expert knowledge into chemical database and transforming surfa...
Adding complex expert knowledge into chemical database and transforming surfa...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This document discusses adding complex expert knowledge about surfactants to chemical databases to aid in the identification of unknown compounds from wastewater samples. It describes how over 60% of peaks detected by high resolution mass spectrometry in wastewater samples are unknown. Literature data on surfactant properties and spectra were compiled and added to databases to support the identification of homologous series and complex mixtures present. A list of surfactants was developed and incorporated into toxicity databases to enable in silico modeling and computational mass spectrometry approaches to aid non-target screening. International collaboration is helping to establish a global exchange of suspect lists to support the identification of unknown contaminants.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The US-EPA Chemicals Dashboard is an integrated data hub providing centralized access to environmental chemistry data to support EPA and partner decision making. It contains nearly 900,000 chemical substances with experimental and predicted physical/chemical properties, hazard, exposure, and toxicity data. Users can perform various search types including basic searches by chemical name/identifier, structure-based searches, and batch searches for lists of chemicals. Detailed chemical pages display curated data from sources like ToxCast/Tox21 along with linked analogous chemicals and real-time predictive models. The goal is to improve efficiency in chemical risk assessment through easy access to this centralized chemical data resource.US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental scienceUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data for over 4000 chemicals and ~1500 assays, and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include an interactive read-across module, real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...
PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~880,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within the database. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.The EPA iCSS Chemistry Dashboard to Support Compound Identification Using Hig...
There is a growing need for rapid chemical screening and prioritization to inform regulatory decision-making on thousands of chemicals in the environment. We have previously used high-resolution mass spectrometry to examine household vacuum dust samples using liquid chromatography time-of-flight mass spectrometry (LC-TOF/MS). Using a combination of exact mass, isotope distribution, and isotope spacing, molecular features were matched with a list of chemical formulas from the EPA’s Distributed Structure-Searchable Toxicity (DSSTox) database. This has further developed our understanding of how openly available chemical databases, together with the appropriate searches, could be used for the purpose of compound identification. We report here on the utility of the EPA’s iCSS Chemistry Dashboard for the purpose of compound identification using searches against a database of over 720,000 chemicals. We also examine the benefits of QSAR prediction for the purpose of retention time prediction to allow for alignment of both chromatographic and mass spectral properties. This abstract does not reflect U.S. EPA policy.
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An examination of data quality on QSAR Modeling in regards to the environment...
An examination of data quality on QSAR Modeling in regards to the environment...
Open PHACTS Chemistry Platform Update and Learnings
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The needs for chemistry standards, database tools and data curation at the ch...
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Chemical identification of unknowns in high resolution mass spectrometry usin...
Chemical identification of unknowns in high resolution mass spectrometry usin...
Structure identification by Mass Spectrometry Non-Targeted Analysis using the...
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Accessing information for chemicals in hydraulic fracturing fluids using the ...
Accessing information for chemicals in hydraulic fracturing fluids using the ...
Structure identification approaches using the EPA CompTox Chemicals Dashboard...
Structure identification approaches using the EPA CompTox Chemicals Dashboard...
New developments in delivering public access to data from the National Center...
New developments in delivering public access to data from the National Center...
Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...
Using the US EPA’s CompTox Chemistry Dashboard for structure identification a...
Development of a Tool for Systematic Integration of Traditional and New Appro...
Development of a Tool for Systematic Integration of Traditional and New Appro...
US EPA CompTox Chemistry Dashboard as a source of data to fill data gaps for ...
US EPA CompTox Chemistry Dashboard as a source of data to fill data gaps for ...
Web-based access to data for >600 disinfection by-products via the EPA CompTo...
Web-based access to data for >600 disinfection by-products via the EPA CompTo...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
How to place your research questions or results into the context of the "Lega...
How to place your research questions or results into the context of the "Lega...
Adding complex expert knowledge into chemical database and transforming surfa...
Adding complex expert knowledge into chemical database and transforming surfa...
US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental science
US-EPA Chemicals Dashboard – an integrated data hub for environmental science
PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...
PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...
The EPA iCSS Chemistry Dashboard to Support Compound Identification Using Hig...
The EPA iCSS Chemistry Dashboard to Support Compound Identification Using Hig...
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Social Networking Tools for Scientists and Building an Online Profile
Social Networking Tools for Scientists and Building an Online ProfileUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This document discusses social networking tools that scientists can use to build their online profile, share their work, and increase their impact and visibility. It encourages scientists to claim an ORCID identifier and invest 2 hours per month maintaining their online profile. Several specific tools are highlighted, including LinkedIn for networking and displaying work, SlideShare for sharing presentations, ResearchGate and Academia.edu for networking and tracking citations, Google Scholar for tracking publications and citations, and ORCID as a unique identifier for scientists. The document recommends registering for an ORCID, developing a LinkedIn profile, tracking Google Scholar citations, and choosing ResearchGate or Academia.edu to participate in building an online profile.Building an Online Profile: Social Networking and Amplification Tools for Sc...
Building an Online Profile: Social Networking and Amplification Tools for Sc...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Many of us nowadays invest significant amounts of time in sharing our activities and opinions with friends and family via social networking tools such as Facebook, Twitter or other related websites. However, despite the availability of many platforms for scientists to connect and share with their peers in the scientific community the majority do not make use of these tools, despite their promise and potential impact and influence on our careers. We are already being indexed and exposed on the internet via our publications, presentations and data and new “AltMetric scores” are being assigned to scientific publications as measures of popularity and, supposedly, of impact. We now have even more ways to contribute to science, to annotate and curate data, to “publish” in new ways, and many of these activities are as part of a growing crowdsourcing network. This presentation provides an overview of the various types of networking and collaborative sites available to scientists and ways to expose your scientific activities online. It will discuss the new world of AltMetrics that is in an explosive growth curve and will help you understand how to influence and leverage some of these new measures. Participating online, whether it be simply for career advancement or for wider exposure of your research, there are now a series of web applications that can provide a great opportunity to develop a scientific profile within the community.Building an Online Profile Using Social Networking and Amplification Tools fo...
Building an Online Profile Using Social Networking and Amplification Tools fo...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Many of us nowadays invest significant amounts of time in sharing our activities and opinions with friends and family via social networking tools such as Facebook, Twitter or other related websites. However, despite the availability of many platforms for scientists to connect and share with their peers in the scientific community the majority do not make use of these tools, despite their promise and potential impact and influence on our careers. We are already being indexed and exposed on the internet via our publications, presentations and data and new “AltMetric scores” are being assigned to scientific publications as measures of popularity and, supposedly, of impact. We now have even more ways to contribute to science, to annotate and curate data, to “publish” in new ways, and many of these activities are as part of a growing crowdsourcing network. This presentation provides an overview of the various types of networking and collaborative sites available to scientists and ways to expose your scientific activities online. It will discuss the new world of AltMetrics that is in an explosive growth curve and will help you understand how to influence and leverage some of these new measures. Participating online, whether it be simply for career advancement or for wider exposure of your research, there are now a series of web applications that can provide a great opportunity to develop a scientific profile within the community.Using Ecological Momentary Assessment to Examine Post-food Consumption Affect...
We used smartphone app to prompt brief electronic surveys to assess a sample of mothers' eating behaviors and feelings randomly throughout their daily lives.
Simple Springshare Mashups: Cross-Platform Strategies for Repurposing Digital...
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How One Monkey on a Typewriter Made a Difference to Online ChemistryUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
On Friday September 16th I was honored with the award for the North Carolina American Chemical Society Distinguished Speaker Award and got to review the past 20 years of my career. This was my short intro bio
"Antony Williams is a Ph.D. NMR spectroscopist and cheminformatician who has worked in academia, government, a Fortune 500 company, and two start-ups. He is co-founder of the free online chemical database ChemSpider, originally started as a hobby project and ultimately acquired by the Royal Society of Chemistry (in the UK) and now used by over 50,000 users per day. He is now a computational chemist at the Environmental Protection Agency in the National Center for Computational Toxicology and is focused on developing web applications to support data dissemination and progress efforts in allowing for faster and cheaper approaches to identify potential toxicological effects of chemicals. He has published >180 papers, >25 book chapters and a number of books. He is known as the ChemConnector on social networks. "From Data Availability to Information Accessibility: The WellWiki Project
This slides accompanied a talk I gave on January 27, 2016, at Startup Edmonton's "Lunchalytics" speaker series. The event was held in the Mercer Warehouse, 10359 104 Street Northwest, Edmonton, Alberta, Canada.
NSF Data Management Requirements 101
The National Science Foundation (NSF) provides over $7 billion annually to fund basic research through competitive grants. The NSF requires all grant proposals to include a Data Management Plan that describes how research data will be managed and shared. In 2015, the NSF published a Public Access Plan outlining new, more extensive requirements for researchers to share both published works and original research data. These include depositing data in repositories and making it publicly available with appropriate metadata. Directorates may provide additional guidance for specific research communities. The plan aims to maximize access to and reuse of research funded by the NSF.
SMS Berlin 2016 Cultural Perspectives on Strategic Management
Strategic Management Society 2016 Conference
Berlin, Germany
Sunday, September 18
Session 253 - Cultural Perspectives on Strategic Management
Track J
Session Chair
Joel Gehman, University of Alberta
Krsto Pandza, University of Leeds
Session Panelists
Shahzad Ansari, University of Cambridge
Rodolphe Durand, HEC-Paris
Candace Jones, University of Edinburgh Business School
Michael Lounsbury, University of Alberta
Richard Whittington, University of Oxford
This session aims to spark conversations between scholars at the intersection of strategic management and organization theory. In particular, we hope the event will generate awareness of, stimulate interest in, and set direction for research at the SM-OT interface. Especially, the panelists will address potential connections between perennial strategy topics such as resources, capabilities, innovation, competition, governance, nonmarket strategy and strategy process and practice and topics of central interest to organization theory such as institutional logics, organizational forms, legitimacy, creativity, framing and categories. Panellist will identify the most promising questions that could benefit from integrating strategy and organizational theory concepts as well as discussing possible challenges of such a theoretical bricolage.
Investigating Impact Metrics for Performance for the US-EPA National Center f...
Investigating Impact Metrics for Performance for the US-EPA National Center f...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The National Center for Computational Toxicology at the EPA investigates impact metrics to measure the performance and value of its work. NCCT's key products include scientific publications, research data, software tools, collaborations, training, and scientific leadership. NCCT is exploring alternative metrics like downloads, views, citations, reuse, and social media mentions to better quantify the impact of these products beyond traditional bibliometric measures. An integrated website is being developed to aggregate these alternative metrics for NCCT's work across multiple platforms to demonstrate its large scientific impact.Social Media Tools for Scientists and Building an Online Profile
Social Media Tools for Scientists and Building an Online ProfileUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Despite the availability of many platforms for scientists to connect and share with their peers in the scientific community the majority do not make use of these tools, despite their promise and potential impact and influence on our careers. We are already being indexed and exposed on the internet via our publications, presentations and data and new “AltMetric scores” are being assigned to scientific publications as measures of popularity and, supposedly, of impact. We now have even more ways to contribute to science, to annotate and curate data, to “publish” in new ways, and many of these activities are as part of a growing crowdsourcing network. This presentation provides an overview of the various types of networking and collaborative sites available to scientists and ways to expose your scientific activities online. It will discuss the new world of AltMetrics that is in an explosive growth curve and will help you understand how to influence and leverage some of these new measures. Participating online, whether it be simply for career advancement or for wider exposure of your research, there are now a series of web applications that can provide a great opportunity to develop a scientific profile within the community.A Bird in the Hand: Leveraging ILL Requests to Improve Electronic Resource A...
A Bird in the Hand: Leveraging ILL Requests to Improve Electronic Resource A...Georgia Libraries Conference (formerly Ga COMO).
Presenter(s): Jeffrey Mortimore, Jessica Garner, Jermaine Bryant, Jessica Williams.
Interlibrary Loan (ILL) requests reveal a lot about our collections, from development needs to access issues. This session focuses on how ILL and Technical Services personnel at Georgia Southern University are using ILL request information to troubleshoot and improve electronic resource access across our collections.
Shaping Expectations: Defining and Refining the Role of Technical Services in...
From trial to implementation, technical services staff play an important role in shaping awareness of, and expectations for, new resources. Internally, technical services staff provide information and instruction to public services staff. Externally, they influence how new resources are integrated into the library website and other platforms. With appropriate “message control,” technical services staff can positively influence awareness of new resources while keeping everyone’s expectations in check.
During fall 2015, technical services staff at Georgia Southern University adopted a protocol for new resource rollouts that explicitly times and structures internal and external communications to ensure that all library staff are ready to support new resources as they go live. This protocol focuses on providing appropriate lead-time notifications to public services staff and “training the trainers” first, prior to releasing any external communications. Furthermore, this protocol integrates with activities of the library’s promotion committee, supporting smooth transition to public services promotion of new resources.
During this session, presenters will discuss this protocol in detail, with special emphasis on timing of internal and external communications, the importance of providing sufficient staff training and support materials early on, and the importance of maintaining objectivity and accuracy in all rollout communications and assets. Presenters will share protocol planning tools and worksheets, describe how these are integrated into implementation workflows, and engage participants in discussion about the role of technical services in new resource rollouts.
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Jeff Mortimore & Debra Skinner
Zach S. Henderson Library
Georgia Southern University
Web Preservation, or Managing your Organisation’s Online Presence After the O...
Slides for talk on "Web Preservation, or Managing your Organisation’s Online Presence After the Organisation Ceases to Exist" given by Brian Kelly, UK Web Focus at the IRMS 2016 conference in Brighton on 17 May 2016.
See http://ukwebfocus.com/events/irms-2016-web-preservation
Going Concerns: A Perspective from the Nexus of Business, Culture and Instit...
These slides accompany a talk I gave on November 4, 2015, at the University of Alberta, in Edmonton, Canada, as part of the Office of the Vice President of Research Social Sciences and Humanities Research Council "Open Minds" event.
For a video of my talk, see: https://youtu.be/3lI5mUWCHZ8
Abstract
Climate change, water scarcity, urban poverty, hydraulic fracturing, social license. For organizations, especially businesses, the rapid emergence and escalation of such cultural concerns can pose significant strategic and technological challenges. For their part, governments also may be pressed to adapt and respond to cultural concerns through policy and regulation. There also can be interactive effects, with changes in one sphere cascading into another. I consider such concerns in the context of unconventional oil and gas development, and provide a brief overview WellWiki.org. I conclude by highlighting the importance of such research for helping us to articulate potential trajectories for living.
The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Tox...
The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Tox...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program integrates advances in biology, chemistry, and computer science to help prioritize chemicals for further research based on potential human health risks. This work involves computational and data driven approaches that integrate chemistry, exposure and biological data. As an outcome of these efforts the National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. A series of software applications and databases have been produced over the past decade to deliver these data but recent developments have focused on the development of a new software architecture that assembles the resources into a single platform. A new web application, the CompTox Chemistry Dashboard provides access to data associated with ~720,000 chemical substances. These data include experimental and predicted physicochemical property data, bioassay screening data associated with the ToxCast program, product and functional use information and a myriad of related data of value to environmental scientists.
The dashboard provides chemical-based searching based on chemical names, synonyms and CAS Registry Numbers. Flexible search capabilities allow for chemical identification based on non-targeted analysis studies using mass spectrometry. Chemical identification using both mass and formula-based searching utilizes rank-ordering of results via functional use statistics, thereby providing a solution to help prioritize chemicals for further review when detected in environmental media.
This presentation will provide an overview of the CompTox Dashboard, its capabilities for delivering data to the environmental toxicology community and how the architecture provides a foundation for the development of additional applications to support chemical risk assessment. This abstract does not reflect U.S. EPA policy.
2016 davis-plantbio
The document discusses the challenges and opportunities that will arise from the exponential growth of biological data in the coming years. It outlines four key areas: 1) Research approaches will need to effectively analyze infinite amounts of data. 2) Software and decentralized infrastructure will be needed to process the data. 3) Open science and reproducible research practices are important for data-driven biology. 4) Training the next generation of biologists in data analysis skills will be a major challenge. The document advocates for open source tools, reproducible research methods, and expanded training programs to help biology take advantage of the coming data deluge.
2016 bergen-sars
This document outlines a 12-step program for biology to adapt to the era of data-intensive science. It summarizes the author's background and research interests. It then discusses the rapid growth of biological data from techniques like DNA sequencing. It introduces the concept of digital normalization as a way to efficiently process large transcriptome datasets. Finally, it outlines some proposed steps for the field, including investing in computational training, a focus on biological questions, and moving to continuous data updating models.
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Social Networking Tools for Scientists and Building an Online Profile
Social Networking Tools for Scientists and Building an Online Profile
Building an Online Profile: Social Networking and Amplification Tools for Sc...
Building an Online Profile: Social Networking and Amplification Tools for Sc...
Building an Online Profile Using Social Networking and Amplification Tools fo...
Building an Online Profile Using Social Networking and Amplification Tools fo...
Using Ecological Momentary Assessment to Examine Post-food Consumption Affect...
Using Ecological Momentary Assessment to Examine Post-food Consumption Affect...
Simple Springshare Mashups: Cross-Platform Strategies for Repurposing Digital...
Simple Springshare Mashups: Cross-Platform Strategies for Repurposing Digital...
How One Monkey on a Typewriter Made a Difference to Online Chemistry
How One Monkey on a Typewriter Made a Difference to Online Chemistry
From Data Availability to Information Accessibility: The WellWiki Project
From Data Availability to Information Accessibility: The WellWiki Project
SMS Berlin 2016 Cultural Perspectives on Strategic Management
SMS Berlin 2016 Cultural Perspectives on Strategic Management
Investigating Impact Metrics for Performance for the US-EPA National Center f...
Investigating Impact Metrics for Performance for the US-EPA National Center f...
Social Media Tools for Scientists and Building an Online Profile
Social Media Tools for Scientists and Building an Online Profile
A Bird in the Hand: Leveraging ILL Requests to Improve Electronic Resource A...
A Bird in the Hand: Leveraging ILL Requests to Improve Electronic Resource A...
Shaping Expectations: Defining and Refining the Role of Technical Services in...
Shaping Expectations: Defining and Refining the Role of Technical Services in...
Web Preservation, or Managing your Organisation’s Online Presence After the O...
Web Preservation, or Managing your Organisation’s Online Presence After the O...
Going Concerns: A Perspective from the Nexus of Business, Culture and Instit...
Going Concerns: A Perspective from the Nexus of Business, Culture and Instit...
The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Tox...
The EPA Comptox Chemistry Dashboard: A Web-Based Data Integration Hub for Tox...
Similar to Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s CompTox Chemistry Dashboard
Cheminformatics Support for MS Supporting Exposomics
Cheminformatics Support for MS Supporting ExposomicsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
A presentation given at the 5th Metabolomics of North America webinar on September 8th 2023. Provides an overview of the cheminformatics support provided by the DSSTox database, CompTox Chemicals Dashboard and multiple other web-based applications in development Cheminformatics tools and chemistry data underpinning mass spectrometry analy...
Cheminformatics tools and chemistry data underpinning mass spectrometry analy...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Mass spectrometry analyses at the US-EPA, especially non-targeted analysis studies, are highly dependent on the cheminformatics efforts which have been underway within the agency for almost a decade. These research efforts have resulted in a rich data infrastructure based on the DSSTox database, data integration approaches based on a structure standardization approach to produce “MS-ready” structures, and a number of supporting data types to facilitate ranking of non-targeted analysis candidates. This presentation will provide an overview of all tools in development and the integrated nature of the applications based on the underlying chemistry data. This includes the development of the underlying chemistry database of >1.2 million chemical substances (DSSTox), approaches to structure standardization to facilitate structure-substance mapping, development of a spectral database of >150,000 spectra for >25,000 chemicals, a database of >3000 analytical methods, prediction models for LCMS amenability, and an application for the profiling of toxicity hazards for batches of chemical substances. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Targeted Lists of Chemicals to Support Non-Targeted Analysis via the US-EPA C...
Targeted Lists of Chemicals to Support Non-Targeted Analysis via the US-EPA C...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Non-targeted analysis (NTA) uses high-resolution mass spectrometry to better understand the identity of a wide variety of chemicals present in environmental samples (and other matrices). However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. Analysis of the resultant mass spectrometry information relies on cheminformatics to identify and rank chemicals and the US EPA has developed functionality within the US-EPA CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) to address challenges related to this analysis. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. A number of chemical lists (https://comptox.epa.gov/dashboard/chemical_lists) have also been developed to support specific applications including the identification of chemicals in human breath (i.e., the volatilome), chemicals in human media (e.g., blood, saliva), and in water. Other lists include PFAS (per- and polyfluoroalkyl substances) chemicals and toxins (e.g.. microcystins and cyanotoxins). Combining the synergies of a database containing ~900,000 chemicals with over 200 segregated chemical lists with dashboard search functionality into a comprehensive workflow provides a powerful tool to support NTA. This poster will review how the CompTox Chemicals Dashboard provides a freely available web-based application to support structure identification and NTA and how expansion of the types of data hosted in the database can support different targeted and non-targeted projects. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Proof-of-Concept Publicly Accessible Data Dashboards from the US-EPA.pptx
Proof-of-Concept Publicly Accessible Data Dashboards from the US-EPA.pptxUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The US-EPA first delivered the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) to the community in 2016 and it has become one of the definitive online resources for sourcing chemical toxicity data. Used by thousands of scientists a day, the stability, uptime and data quality for such a production resource is critical. The assembly of increasingly diverse data types and approaches to interrogating and delivering such data is best investigated by the delivery of proof-of-concept applications for community feedback. This has been achieved by the delivery of the EPA Cheminformatics Modules (https://www.epa.gov/comptox-tools/cheminformatics).
Methods
The Cheminformatics Modules suite of tools is available to the community and delivers novel approaches for the hazard profiling of chemicals, QSAR batch prediction of physiochemical properties and toxicological endpoints, structure alerts based on structure and substructure, and profiling of chemicals using ToxPrint chemotypes using enrichment statistics associated with ToxCast in vitro bioactivity screening. These modules provide access to new capabilities not presently available to users of the Dashboard and enable new analyses for users interested in applications of computational toxicology data and resources.
Results
The Cheminformatics Modules have been used by multiple EPA regional offices, program offices and state offices to source data and perform analyses in terms of alternatives assessment for chlorinated solvents, aggregation of data related to chemicals of emerging concern (e.g., 6PPD and related phenylenediamines) and to support the development of state specific prioritization lists for chemicals. The modules are being used to provide access to data for emergency responders and onsite coordinators and is presently being expanded with safety data sourced from PubChem to provide GHS data, transportation details, and details regarding regulatory screening levels associated with federal and state specific guidelines. The ease of use of the modules has made the harvesting of data faster and easier for a breadth of general stakeholders as screening data for use in potential decision making.
Conclusions
The delivery of chemistry, toxicity, exposure and related data from the US-EPA’s Center for Computational Toxicology and Exposure to the community is facilitated using a number of web-based applications. Proof-of-concept tools provide a means by which to deliver novel search, visualization and data delivery approaches for testing and feedback prior to adding the capabilities into production-level tools.
This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Integrating Mass Spectrometry Non-Targeted Analysis and Computational Chemis...
Integrating Mass Spectrometry Non-Targeted Analysis and Computational Chemis...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at the XPAND2022 Annual Meeting for the Household & Commercial Products Association and focused non-targeted analysis mass spectrometry and applications of the CompTox Chemicals Dashboard.The US-EPA CompTox Chemicals Dashboard – an online data integration hub suppo...
The US-EPA CompTox Chemicals Dashboard – an online data integration hub suppo...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are advancing the identification of emerging contaminants in environmental matrices, improving the means by which exposure analyses can be conducted. However, confidence in structure identification of unknowns in NTA presents challenges to analytical chemists. Structure identification requires integration of complementary data types such as reference databases (either commercial or open databases), fragmentation prediction tools, and retention time prediction models. One goal of our research is to optimize and implement structure identification functionality within the US EPA’s CompTox Chemicals Dashboard, an open chemistry resource and web application containing data for ~900,000 substances. Database searching using mass or formula-based inputs has been optimized for structure identification using “MS-Ready Structures”: de-salted, stripped of stereochemistry, and mixture separated to replicate the form of a chemical observed via HRMS. Functionality to conduct batch searching of molecular formulae and monoisotopic masses has also been implemented. While the increasing number of free online databases are of value to support chemical structure verification and elucidation there are known issues regarding data quality and careful data curation is a very necessary part of the development of these resources. This presentation will provide an overview of our latest enhancements to the dashboard to support mass spectrometry, incorporation of specific datasets (e.g., to support breath research (the volatilome) and household dust analysis), and the value of metadata and predicted fragmentation spectral matching to support structure identification. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Sourcing chemical hazard and safety data for PFAS chemicals via a US-EPA onli...
Sourcing chemical hazard and safety data for PFAS chemicals via a US-EPA onli...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
In recent years the Center for Computational Toxicology and Exposure at the US Environmental Protection Agency has delivered a number of valuable web-based applications which provide access to a myriad of data types for hundreds of thousands of chemicals. The data include property data, in vivo and in vitro hazard data, exposure data, and numerous other data types of interest to the scientific community. To date the preeminent application delivered by the center is the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) which presently delivers data for over 1.2 million chemicals. One aspect of delivering highly functional mature production software systems is the development of proof-of-concept applications to garner community interest in novel ways of interrogating and visualizing data. These tools include the Hazard Profile and Safety Profile modules which integrate publicly available data streams into a web-based interface delivering information regarding nine categories of GHS data (the Globally Harmonized System of Classification and Labeling of Chemicals), details regarding measures of accidental release (including cleanup and disposal), and firefighting measures. This presentation will provide an overview of publicly available proof-of-concept modules and new tools in development delivering access to chemistry-related data to a variety of stakeholders. Specific examples will be provided regarding how data for PFAS chemicals and those chemicals associated with AFFF mixtures can be sourced from the tools. Disclaimer: The views expressed in this article are those of the authors and do not necessarily represent the views or policies of the US EPA.Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This document provides an overview of the CompTox Chemicals Dashboard, which is a centralized hub for environmental chemical data developed by the US EPA. The dashboard contains data on over 880,000 chemical substances, integrating property data, hazard data, exposure data, and in vitro bioactivity data. It allows users to search for chemicals, obtain experimental and predicted data, perform batch searches on lists of chemicals, and access real-time prediction tools and links to external data sources. The dashboard is built on a cheminformatics foundation and aims to improve the efficiency of chemical risk assessment through consolidated access to relevant chemical information.Web-based access to experimental and predicted data for environmental fate, t...
Web-based access to experimental and predicted data for environmental fate, t...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This document describes the CompTox Chemistry Dashboard, a publicly accessible website developed by the EPA's National Center for Computational Toxicology that provides data on over 762,000 chemicals. The dashboard contains experimental and predicted physicochemical property data, environmental fate and transport data, toxicity data, and models. It allows users to search, view detailed chemical pages, access prediction reports, perform batch searches, and will integrate additional predicted properties and data in the future. The goal is to provide a central resource for computational toxicology data to support chemical safety assessments.Progress in Using Big Data in Chemical Toxicity Research at the National Cent...
Progress in Using Big Data in Chemical Toxicity Research at the National Cent...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at Proctor and Gamble in Mason, OH, in June 2017 in a symposium regarding "Big Data: Perspectives from Diverse Fields on How to Extract, Filter and Manipulate Large Data Sets to Answer Scientific Questions"Accessing Environmental Chemistry Data via Data Dashboards and Applications t...
Accessing Environmental Chemistry Data via Data Dashboards and Applications t...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The document summarizes a presentation about accessing environmental chemistry data through data dashboards and applications to mass spectrometry non-targeted analysis. It introduces the CompTox Chemicals Dashboard, which provides data on over 1.2 million chemicals. It describes how the dashboard supports mass spectrometry analysis and efforts to build databases of analytical methods and experimental spectra to help with identification. Sources of data and ongoing work to curate additional documents and spectra are also summarized.EDSP Prioritization: Collaborative Estrogen Receptor Activity Prediction Proj...
Humans are potentially exposed to tens of thousands of man-made chemicals in the environment. It is well known that some environmental chemicals mimic natural hormones and thus have the potential to be endocrine disruptors. Most of these environmental chemicals have never been tested for their ability to disrupt the endocrine system, in particular, their ability to interact with the estrogen receptor. EPA needs tools to prioritize thousands of chemicals, for instance in the Endocrine Disruptor Screening Program (EDSP). This project was intended to be a demonstration of the use of predictive computational models on HTS data including ToxCast and Tox21 assays to prioritize a large chemical universe of 32464 unique structures for one specific molecular target – the estrogen receptor. CERAPP combined multiple computational models for prediction of estrogen receptor activity, and used the predicted results to build a unique consensus model. Models were developed in collaboration between 17 groups in the U.S. and Europe and applied to predict the common set of chemicals. Structure-based techniques such as docking and several QSAR modeling approaches were employed, mostly using a common training set of 1677 compounds provided by U.S. EPA, to build a total of 42 classification models and 8 regression models for binding, agonist and antagonist activity. All predictions were evaluated on ToxCast data and on an external validation set collected from the literature. In order to overcome the limitations of single models, a consensus was built weighting models based on their prediction accuracy scores (including sensitivity and specificity against training and external sets). Individual model scores ranged from 0.69 to 0.85, showing high prediction reliabilities. The final consensus predicted 4001 chemicals as actives to be considered as high priority for further testing and 6742 as suspicious chemicals. This abstract does not necessarily reflect U.S. EPA policy
TRIANGLE AREA MASS SPECTOMETRY MEETING: Structure Identification Approaches U...
TRIANGLE AREA MASS SPECTOMETRY MEETING: Structure Identification Approaches U...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at a TRIANGLE AREA MASS SPECTOMETRY meeting on 01/29/2019 in Research Triangle Park, North Carolina to provide a general overview of the CompTox Chemicals Dashboard to an audience of mass spectrometrists and people interested in the capabilities of the dashboard for chemical forensics, structure identification etc.US-EPA CompTox Chemicals Dashboard: Bioactivity Data for Endocrine Assays
US-EPA CompTox Chemicals Dashboard: Bioactivity Data for Endocrine AssaysUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project and for providing accurate linkages of data to chemical structures, exposure, and hazard data. The data are made available via the EPA’s CompTox Chemicals Dashboard1 (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~875,000 chemical substances, the majority of these represented with chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, and linkages to a growing list of literature, toxicology, and analytical chemistry websites. The dashboard version 3:March 2019 release includes support for the invitroDBv3.1 data release2 and includes new functionality to interact with all ToxCast and Tox21 data with the intention of replacing the previously available EDSP21 and ToxCast dashboards. The previous dashboards will be retired in summer 2019.
Success in decision making data relevance curation
Success in decision making data relevance curationUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at the ToxForum 2023 Winter Meeting in the session regarding Life Cycle Impact Assessment: LCIAs are increasingly being utilized within Life Cycle Assessments (LCA) to attempt to quantify impacts to human health, among other impacts, and ultimately compare products or processes. This session will provide the audience with an overview of LCIA, specifically outlining how toxicology data are utilized in LCIA human health impact calculations. Further, our speakers will delve into the nuances related to the interpretation of LCIA human health outputs and how they compare to information obtained via a risk assessment (RA) approach. Toxicology data are key to these newly emerging efforts to characterize total human health impact. Therefore, panelists will be asked to consider new trends in toxicology, data sources, and or approaches that may help to better inform a calculation of human health impact along with appropriate domains of applicability fostering a discussion relevant to regulators, academics and those in application industries. Accessing Environmental Chemistry Data via Data Dashboards
Accessing Environmental Chemistry Data via Data Dashboards US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
As part of its mission the Center for Computational Toxicology and Exposure (CCTE) delivers access to chemicals related data via online Dashboards. The CompTox Chemicals Dashboard (available at https://comptox.epa.gov/dashboard) provides access to >900,000 chemicals and associated data including experimental and predicted property data, in vivo hazard data, in vitro bioactivity data, exposure data, and various other data types. The application provides a set of flexible searches allowing for search, visualization and downloads of the data to the desktop for further interrogation. This presentation will provide an overview of the Dashboard and other proof-of-concept applications that are now publicly available (https://www.epa.gov/chemical-research/cheminformatics). For example, the Hazard Comparison module (shown in the figure below) allows profiling of chemicals based on toxicity types (https://doi.org/10.1007/s10098-019-01795-w). This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.CompTox Chemicals Dashboard: Data and tools to support chemical and environme...
CompTox Chemicals Dashboard: Data and tools to support chemical and environme...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Information and data on chemicals is used by scientists to evaluate potential health and ecological risks due to environmental exposures. EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov) helps evaluate the safety of chemicals by providing public access to a variety of information on over 760,000 chemicals. Within the Dashboard, users can access chemical structures, chemistry information, toxicity data, hazard data, exposure information, and additional links to relevant websites and applications. These data are compiled from sources including EPA’s computational toxicology research databases, from public domain databases and with collaborators across the world. Chemical lists have been added that provide access to various classes of chemicals and project-based datasets are under constant development. Specific functionality has been delivered within the Dashboard to support mass spectrometry including “MS-ready forms” of chemical substances that would be detectable by mass spectrometry. Workflows have been developed to assist in candidate identification and have now been proven with multiple published studies. An integration path between the dashboard and MetFrag has also been established to provide users the significant benefits resulting from the marriage between the two applications. The datasets underpinning the dashboard are freely available (https://comptox.epa.gov/dashboard/downloads) for integration into third party databases. This presentation will provide an overview of the available data types and functionality of the dashboard prior to examining how it is developing to support mass spectrometry based analyses within the agency and for the community in general. This will include a review of our research efforts to enhance the dashboard using in silico MS/MS fragmentation prediction for spectral matching. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA CompTox Chemicals Dashboard as a web-based data resource to help ident...
US-EPA CompTox Chemicals Dashboard as a web-based data resource to help ident...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Non-targeted screening, targeted screening and suspect screening, as well as “Known Unknowns” and “Unknown Unknowns” are now common terms in the field of water analysis. While data processing can be highly automated, the identification of chemicals from extracted masses, formulae or fragmentation utilizes reference spectral libraries or identification and ranking of tentative candidate lists from large structure libraries. The US-EPA CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) provides access to data for ~875,000 substances, searchable by mass and formula and then ranked using associated meta-data. Cheminformatics approaches are also utilized to provide mapped relationships between individual substances and their “MS-Ready” (desalted, non-stereospecific) forms. This presentation will review how the freely available Dashboard application can be utilized to support structure identification using mass spectrometry and our efforts to enhance the application using computational spectral fragmentation and access to predicted data such as relative retention time index values and computed collision cross section values to support ion mobility spectrometry. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.US-EPA Cheminformatics Support for Delivering Data Related to Chemicals of E...
US-EPA Cheminformatics Support for Delivering Data Related to Chemicals of E...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at the "Department of Defense's (DoD) Energy and Environment Innovation Symposium" in Arlington, Virginia on December 1st 2023 (https://serdp-estcp.org/events/details/04d444f1-aa19-4e66-bb5c-5163964cc4dd/symposium-2023)Developing tools for high resolution mass spectrometry-based screening via th...
Non-targeted and suspect screening studies using high resolution mass spectrometry (HRMS) have revolutionized how chemicals are detected in complex matrices. However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. The US EPA has developed functionality within the CompTox Chemistry Dashboard (https://comptox.epa.gov) to address challenges related to data processing and analysis in HRMS. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. Combining these tools into a comprehensive workflow improves certainty in candidate identification. This presentation will introduce the tools and combined workflow including visualization and access via the Chemistry Dashboard. These tools, data, and visualization approaches within an open chemistry resource provide a freely available software tool to support structure identification and non-targeted analysis. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
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Targeted Lists of Chemicals to Support Non-Targeted Analysis via the US-EPA C...
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Proof-of-Concept Publicly Accessible Data Dashboards from the US-EPA.pptx
Integrating Mass Spectrometry Non-Targeted Analysis and Computational Chemis...
Integrating Mass Spectrometry Non-Targeted Analysis and Computational Chemis...
The US-EPA CompTox Chemicals Dashboard – an online data integration hub suppo...
The US-EPA CompTox Chemicals Dashboard – an online data integration hub suppo...
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Progress in Using Big Data in Chemical Toxicity Research at the National Cent...
Progress in Using Big Data in Chemical Toxicity Research at the National Cent...
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TRIANGLE AREA MASS SPECTOMETRY MEETING: Structure Identification Approaches U...
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US-EPA CompTox Chemicals Dashboard: Bioactivity Data for Endocrine Assays
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Success in decision making data relevance curation
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快速办理(UAM毕业证书)马德里自治大学毕业证学位证一模一样
学校原件一模一样【微信：741003700 】《(UAM毕业证书)马德里自治大学毕业证学位证》【微信：741003700 】学位证，留信认证（真实可查，永久存档）原件一模一样纸张工艺/offer、雅思、外壳等材料/诚信可靠,可直接看成品样本，帮您解决无法毕业带来的各种难题！外壳，原版制作，诚信可靠，可直接看成品样本。行业标杆！精益求精，诚心合作，真诚制作！多年品质 ,按需精细制作，24小时接单,全套进口原装设备。十五年致力于帮助留学生解决难题，包您满意。
本公司拥有海外各大学样板无数，能完美还原。
1:1完美还原海外各大学毕业材料上的工艺：水印，阴影底纹，钢印LOGO烫金烫银，LOGO烫金烫银复合重叠。文字图案浮雕、激光镭射、紫外荧光、温感、复印防伪等防伪工艺。材料咨询办理、认证咨询办理请加学历顾问Q/微741003700
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一.毕业证【q微741003700】成绩单、使馆认证、教育部认证、雅思托福成绩单、学生卡等！
二.真实使馆公证(即留学回国人员证明,不成功不收费)
三.真实教育部学历学位认证（教育部存档！教育部留服网站永久可查）
四.办理各国各大学文凭(一对一专业服务,可全程监控跟踪进度)
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◇不清楚认证流程以及材料该如何准备；
◇回国时间很长，忘记办理；
◇回国马上就要找工作，办给用人单位看；
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留信网认证的作用:
1:该专业认证可证明留学生真实身份
2:同时对留学生所学专业登记给予评定
3:国家专业人才认证中心颁发入库证书
4:这个认证书并且可以归档倒地方
5:凡事获得留信网入网的信息将会逐步更新到个人身份内，将在公安局网内查询个人身份证信息后，同步读取人才网入库信息
6:个人职称评审加20分
7:个人信誉贷款加10分
8:在国家人才网主办的国家网络招聘大会中纳入资料，供国家高端企业选择人才
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When I was asked to give a companion lecture in support of ‘The Philosophy of Science’ (https://shorturl.at/4pUXz) I decided not to walk through the detail of the many methodologies in order of use. Instead, I chose to employ a long standing, and ongoing, scientific development as an exemplar. And so, I chose the ever evolving story of Thermodynamics as a scientific investigation at its best.
Conducted over a period of >200 years, Thermodynamics R&D, and application, benefitted from the highest levels of professionalism, collaboration, and technical thoroughness. New layers of application, methodology, and practice were made possible by the progressive advance of technology. In turn, this has seen measurement and modelling accuracy continually improved at a micro and macro level.
Perhaps most importantly, Thermodynamics rapidly became a primary tool in the advance of applied science/engineering/technology, spanning micro-tech, to aerospace and cosmology. I can think of no better a story to illustrate the breadth of scientific methodologies and applications at their best.
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THEMATIC APPERCEPTION TEST(TAT) cognitive abilities, creativity, and critic...Abdul Wali Khan University Mardan,kP,Pakistan
hematic appreciation test is a psychological assessment tool used to measure an individual's appreciation and understanding of specific themes or topics. This test helps to evaluate an individual's ability to connect different ideas and concepts within a given theme, as well as their overall comprehension and interpretation skills. The results of the test can provide valuable insights into an individual's cognitive abilities, creativity, and critical thinking skillsEWOCS-I: The catalog of X-ray sources in Westerlund 1 from the Extended Weste...
Context. With a mass exceeding several 104 M⊙ and a rich and dense population of massive stars, supermassive young star clusters
represent the most massive star-forming environment that is dominated by the feedback from massive stars and gravitational interactions
among stars.
Aims. In this paper we present the Extended Westerlund 1 and 2 Open Clusters Survey (EWOCS) project, which aims to investigate
the influence of the starburst environment on the formation of stars and planets, and on the evolution of both low and high mass stars.
The primary targets of this project are Westerlund 1 and 2, the closest supermassive star clusters to the Sun.
Methods. The project is based primarily on recent observations conducted with the Chandra and JWST observatories. Specifically,
the Chandra survey of Westerlund 1 consists of 36 new ACIS-I observations, nearly co-pointed, for a total exposure time of 1 Msec.
Additionally, we included 8 archival Chandra/ACIS-S observations. This paper presents the resulting catalog of X-ray sources within
and around Westerlund 1. Sources were detected by combining various existing methods, and photon extraction and source validation
were carried out using the ACIS-Extract software.
Results. The EWOCS X-ray catalog comprises 5963 validated sources out of the 9420 initially provided to ACIS-Extract, reaching a
photon flux threshold of approximately 2 × 10−8 photons cm−2
s
−1
. The X-ray sources exhibit a highly concentrated spatial distribution,
with 1075 sources located within the central 1 arcmin. We have successfully detected X-ray emissions from 126 out of the 166 known
massive stars of the cluster, and we have collected over 71 000 photons from the magnetar CXO J164710.20-455217.
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Immersive Learning That Works: Research Grounding and Paths Forward
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本公司拥有海外各大学样板无数，能完美还原。
1:1完美还原海外各大学毕业材料上的工艺：水印，阴影底纹，钢印LOGO烫金烫银，LOGO烫金烫银复合重叠。文字图案浮雕、激光镭射、紫外荧光、温感、复印防伪等防伪工艺。材料咨询办理、认证咨询办理请加学历顾问Q/微741003700
【主营项目】
一.毕业证【q微741003700】成绩单、使馆认证、教育部认证、雅思托福成绩单、学生卡等！
二.真实使馆公证(即留学回国人员证明,不成功不收费)
三.真实教育部学历学位认证（教育部存档！教育部留服网站永久可查）
四.办理各国各大学文凭(一对一专业服务,可全程监控跟踪进度)
如果您处于以下几种情况：
◇在校期间，因各种原因未能顺利毕业……拿不到官方毕业证【q/微741003700】
◇面对父母的压力，希望尽快拿到；
◇不清楚认证流程以及材料该如何准备；
◇回国时间很长，忘记办理；
◇回国马上就要找工作，办给用人单位看；
◇企事业单位必须要求办理的
◇需要报考公务员、购买免税车、落转户口
◇申请留学生创业基金
留信网认证的作用:
1:该专业认证可证明留学生真实身份
2:同时对留学生所学专业登记给予评定
3:国家专业人才认证中心颁发入库证书
4:这个认证书并且可以归档倒地方
5:凡事获得留信网入网的信息将会逐步更新到个人身份内，将在公安局网内查询个人身份证信息后，同步读取人才网入库信息
6:个人职称评审加20分
7:个人信誉贷款加10分
8:在国家人才网主办的国家网络招聘大会中纳入资料，供国家高端企业选择人才
Micronuclei test.M.sc.zoology.fisheries.
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Evaporation step counter work. I have done a physical experiment.
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The binding of cosmological structures by massless topological defects
Assuming spherical symmetry and weak field, it is shown that if one solves the Poisson equation or the Einstein field
equations sourced by a topological defect, i.e. a singularity of a very specific form, the result is a localized gravitational
field capable of driving flat rotation (i.e. Keplerian circular orbits at a constant speed for all radii) of test masses on a thin
spherical shell without any underlying mass. Moreover, a large-scale structure which exploits this solution by assembling
concentrically a number of such topological defects can establish a flat stellar or galactic rotation curve, and can also deflect
light in the same manner as an equipotential (isothermal) sphere. Thus, the need for dark matter or modified gravity theory is
mitigated, at least in part.
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20240520 Planning a Circuit Simulator in JavaScript.pptx
The binding of cosmological structures by massless topological defects
The binding of cosmological structures by massless topological defects
Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s CompTox Chemistry Dashboard
- 1. Innovative Research for a Sustainable Futurewww.epa.gov/research ORCID: 0000-0002-2668-4821 Antony Williams l williams.antony@epa.gov l 919-541-1033 Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s CompTox Chemistry Dashboard Antony Williams1,*, Andrew McEachran2, Jon Sobus3 1U.S.-EPA, Office of Research and Development, National Center for Computational Toxicology (NCCT), Research Triangle Park, NC 2Oak Ridge Institute for Science and Education (ORISE) Participant, Research Triangle Park, NC 3U.S.-EPA, Office of Research and Development, National Exposure Research Laboratory (NERL), Research Triangle Park, NC Problem Definition and Goals EPA’s CompTox Chemistry Dashboard Dashboard Chemical Page Features Functional Use for Structure Identification The iCSS CompTox Chemistry Dashboard (https://comptox.epa.gov) is a publicly accessible web-based application provided by the National Center for Computational Toxicology at the US-EPA. It serves a number of purposes, including providing a chemistry database underpinning many of our public-facing projects (e.g. ToxCast and ExpoCast). The available data and searches provide a valuable path to structure identification using mass spectrometry as the source data. With an underlying database of ~720,000 chemicals, the dashboard has already been used to assist in identifying chemicals present in house dust. This poster reviews the benefits of the EPA’s platform and underlying algorithms used for the purpose of compound identification using high-resolution mass spectrometry data. Standard approaches for both mass and formula lookup are available but the dashboard delivers a novel approach for hit ranking based on functional use of the chemicals. The focus on high- quality data, novel ranking approaches and integration to other resources of value to mass spectrometrists makes the Dashboard a valuable resource for the identification of environmental chemicals. • The US EPA’s CompTox Chemistry Dashboard is a public chemistry resource developed to support computational toxicology research efforts within the National Center for Computational Toxicology. • The data underlying the Dashboard was assembled over a period of more than a decade into the DSSTox database. • Chemical specific pages contain curated structure information related to a unique DSSTox Identifier (DTXSID), calculated intrinsic properties, structural identifiers, and detailed record and citation information. References 1. Distributed structure-searchable toxicity (DSSTox) public database network: a proposal, A.M. Richard, C.R. Williams, Mutat Res. 2002 Jan 29;499(1):27-52. 2. Dionisio, Kathie L., et al. "Exploring consumer exposure pathways and patterns of use for chemicals in the environment." Toxicology Reports 2 (2015): 228-237. 3. McEachran et al. Identifying “Known Unknowns” Using the US EPA’s iCSS CompTox Dashboard.” In review. Advanced Searching for Chemical Identification Using Mass Spectrometry Data EAS Somerset, NJ November 14-16, 2016 This poster does not necessarily reflect EPA policy. Mention of trade names or commercial products does not constitute endorsement or recommendation for use. Abstract Problem: Non-targeted analysis (NTA) and suspect screening workflows routinely identify <10% of chemicals observed in environmental samples. Goals: To develop tools within the freely available and highly curated EPA CompTox Chemistry Dashboard to assist in structure identification to improve NTA and suspect screening workflows. Details regarding methodology and access will be standardized and open to mass spectrometry users. Unknown chemicals can be brought to the top of a list by rank-ordering by the number of associated data sources within a reference database. Monoisotopic masses or chemical formulae associated with spectral features are searched within the Dashboard and the results rank-ordered. Figs. 1 &2 demonstrate searching an unidentified monoisotopic mass observed via NTA and rank-ordering the results to bring the most likely chemicals to the top. Figs. 3 & 4 demonstrates the process when a user has already generated a molecular formula. Mass-based Searching Formula-based Searching Dashboard ChemSpider Dashboard ChemSpider Average Rank Position 1.3 2.2 1.2 1.4 Percent in #1 Position 85% 70% 88% 80% Advanced searching using rank-ordering methods to identify unknowns was conducted in both the Dashboard and in ChemSpider to compare the new application (Dashboard) with the community standard (ChemSpider). 162 unique chemicals were searched by both monoisotopic mass and formula and results rank-ordered by data sources. The Dashboard significantly outperformed ChemSpider in terms of the average rank position within each search method. Additionally, the percentage of chemicals in the #1 position was higher for the Dashboard in both cases. Compound class Number in class Average Rank Number of compounds in each position rank-ordered #1 #2 #3 #4 #5+ Pharmaceutical Drug 72 1.3 59 8 3 2 Manufacturing Chemicals 42 1.2 38 1 1 2 Personal Care Products 8 2.6 6 2 Steroid Hormones 7 1.0 7 Perfluorochemicals 6 1.3 5 1 Pesticides 12 1.3 10 1 1 Veterinary Drugs 3 1.0 3 Dyes 2 1.0 2 Food product/natural compounds 4 1.5 3 1 Illicit Drugs 2 1.5 1 1 Misc. Molecules 3 1.0 3 Comparison of results of searching and rank-ordering by data sources between the Dashboard (top) and ChemSpider (bottom) split up by compound classes. Compound class Number in class Average Rank Number of compounds in each position rank-ordered #1 #2 #3 #4 #5+ Pharmaceutical Drug 72 1.4 55 9 6 2 Manufacturing Chemicals 42 5.5 28 6 3 5 Personal Care Products 8 6.1 3 1 4 Steroid Hormones 7 1.0 7 Perfluorochemicals 6 1.2 5 1 Pesticides 12 2.3 6 2 3 1 Veterinary Drugs 3 1.3 2 1 Dyes 2 1.0 2 Food product/natural compounds 4 3.8 2 1 1 Illicit Drugs 2 2.0 1 1 Misc. Molecules 3 1.3 2 1 Data under the Chemical Properties tabs include experimental and predicted data (LogP, water solubility, melting points, etc. Predicted properties were modeled using a suite of QSAR models. Product composition, frequent use and function data are compiled from the US EPA’s Consumer Product Category Database (2CPCat, Dionisio et al 2015) for over 43,000 chemicals. information. US EPA’s ToxCast program uses high-throughput screening to evaluate, predict, and prioritize toxicity of chemicals. Bioassay data for all chemicals in ToxCast can be viewed. - Functional use and product occurrence data can assist in the identification of unknown chemical features when sample information is known - When data source count alone cannot definitively distinguish an unknown, the next step is to look at functional use information - In this example, an unknown feature from a house dust sample led to several potential chemicals but was most likely to be a textile/product dye over an anti-cancer drug or microbiological dye Textile/Product DyeMicrobiological Indicator Dye Anti-cancer Drug Future Work 1 2 3 4 • “MS-Ready Structures”: Mass spectrometry users observe data in spectra as the desalted form of a chemical with no stereochemistry information. These “MS-ready forms” of chemical substances are being incorporated in the Dashboard so that searching for substances is performed on the detectable form of the chemical – the desalted, non-stereo form of the chemical • Non-Targeted Analysis Collaboration Research Trial: The US EPA is conducting a collaborative research trial with more than 20 labs and institutions from around the world in an effort to develop, improve, and standardize analytical and data processing methods in NTA and suspect screening analysis Dust Sample Unknown feature- 269.116 a.m.u.