ChemSpider – disseminating data and enabling an abundance of chemistry platforms
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ChemSpider is one of the chemistry community’s primary public compound databases. Containing tens of millions of chemical compounds and its associated data ChemSpider serves data to many tens of websites and software applications at this point. This presentation will provide an overview of the expanding reach of the ChemSpider platform and the nature of solutions that it helps to enable. We will also discuss some of the future directions for the project that are envisaged and how we intend to continue expanding the impact for the platform.
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At a time when the data explosion has simply been redefined as “Big”, the hurdles associated with building a subject-specific data repository for chemistry are daunting. Combining a multitude of non-standard data formats for chemicals, related properties, reactions, spectra etc., together with the confusion of licensing and embargoing, and providing for data exchange and integration with services and platforms external to the repository, the challenge is significant. This all at a time when semantic technologies are touted as the fundamental technology to enhance integration and discoverability. Funding agencies are demanding change, especially a change towards access to open data to parallel their expectations around Open Access publishing. The Royal Society of Chemistry has been funded by the Engineering and Physical Science Research of the UK to deliver a “chemical database service” for UK scientists. This presentation will provide an overview of the challenges associated with this project and our progress in delivering a chemistry repository capable of handling the complex data types associated with chemistry. The benefits of such a repository in terms of providing data to develop prediction models to further enable scientific discovery will be discussed and the potential impact on the future of scientific publishing will also be examined.
Big data challenges associated with building a national data repository for c...
Big data challenges associated with building a national data repository for c...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
At a time when the data explosion has simply been redefined as “Big”, the hurdles associated with building a subject-specific data repository for chemistry are daunting. Combining a multitude of non-standard data formats for chemicals, related properties, reactions, spectra etc., together with the confusion of licensing and embargoing, and providing for data exchange and integration with services and platforms external to the repository, the challenge is significant. This all at a time when semantic technologies are touted as the fundamental technology to enhance integration and discoverability. Funding agencies are demanding change, especially a change towards access to open data to parallel their expectations around Open Access publishing. The Royal Society of Chemistry has been funded by the Engineering and Physical Science Research of the UK to deliver a “chemical database service” for UK scientists. This presentation will provide an overview of the challenges associated with this project and our progress in delivering a chemistry repository capable of handling the complex data types ssociated with chemistry. The benefits of such a repository in terms of providing data to develop prediction models to further enable scientific discovery will be discussed and the potential impact on the future of scientific publishing will also be examined. More Related Content
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ICIC 2013 Conference Proceedings Antony Williams Royal Society of Chemistry
The Big Data Challenges Associated with Building a National Data Repository for Chemistry
Antony Williams (Royal Society of Chemistry , USA)
At a time when the data explosion has simply been redefined as “Big”, the hurdles associated with building a subject-specific data repository for chemistry are daunting. Combining a multitude of non-standard data formats for chemicals, related properties, reactions, spectra etc., together with the confusion of licensing and embargoing, and providing for data exchange and integration with services and platforms external to the repository, the challenge is significant. This all at a time when semantic technologies are touted as the fundamental technology to enhance integration and discoverability. Funding agencies are demanding change, especially a change towards access to open data to parallel their expectations around Open Access publishing. The Royal Society of Chemistry has been funded by the Engineering and Physical Science Research of the UK to deliver a “chemical database service” for UK scientists. This presentation will provide an overview of the challenges associated with this project and our progress in delivering a chemistry repository capable of handling the complex data types associated with chemistry. The benefits of such a repository in terms of providing data to develop prediction models to further enable scientific discovery will be discussed and the potential impact on the future of scientific publishing will also be examined.
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At a time when the data explosion has simply been redefined as “Big”, the hurdles associated with building a subject-specific data repository for chemistry are daunting. Combining a multitude of non-standard data formats for chemicals, related properties, reactions, spectra etc., together with the confusion of licensing and embargoing, and providing for data exchange and integration with services and platforms external to the repository, the challenge is significant. This all at a time when semantic technologies are touted as the fundamental technology to enhance integration and discoverability. Funding agencies are demanding change, especially a change towards access to open data to parallel their expectations around Open Access publishing. The Royal Society of Chemistry has been funded by the Engineering and Physical Science Research of the UK to deliver a “chemical database service” for UK scientists. This presentation will provide an overview of the challenges associated with this project and our progress in delivering a chemistry repository capable of handling the complex data types ssociated with chemistry. The benefits of such a repository in terms of providing data to develop prediction models to further enable scientific discovery will be discussed and the potential impact on the future of scientific publishing will also be examined. Dealing with the complex challenge of managing diverse chemistry data online
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Challenging cajoling and rewarding the community for their contributions to o...
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Chemistry online is represented in various ways including publications, presentations, blog posts, wiki-contributions, data depositions, curations and annotations. Encouraging participation from the community to participate in and comment on the information delivered via these various formats would likely provide for a rich dialog exchange in some cases and improved data quality in others. At the Royal Society of Chemistry we have a number of platforms that are amenable to contribution. This presentation will provide an overview of our experiences in engaging the community to interact with our various forms of content and discuss new approaches we are utilizing to encourage crowdsourced participation.2nd Microscopy Congress: Public archiving of bio-imaging data - perspectives,...
The open and public access to structural data is of utmost importance for validation, development, testing and training. The Electron Microscopy Data Bank (EMDB) archive is the authoritative source for 3DEM data. In 2014 PDBe started EMPIAR – the electron microscopy pilot image archive to store raw image data related to EMDB structures. The challenge here has been in dealing with the storage and transfer of large datasets. EMPIAR is now fully functional with routine uploads and downloads in the Terabyte range. The success of EMPIAR has spurred interest in wider bio-imaging circles as a working example of image archiving and possibly even a prototype for a broader bio-imaging archive. I will describe EMPIAR and discuss the prospects for public archiving of bio-imaging data.
Reaxys rmc unified platform_ webinar_
Reaxys provides a unified information portal that integrates data from multiple chemistry sources through a single interface. It links chemistry data, structures, citations, and full-text articles. Reaxys also integrates in-house data from sources like electronic lab notebooks through its API and can be used for activities like compound screening, literature searching, and patent analysis to support drug discovery.
Activities at the Royal Society of Chemistry to gather, extract and analyze b...
Activities at the Royal Society of Chemistry to gather, extract and analyze b...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The phrase “Big Data” is generally used to describe a large volume of structured and/or unstructured data that cannot be processed using traditional database and software techniques. In the domain of chemistry the Royal Society of Chemistry certainly hosts large structured databases of chemistry data, for example ChemSpider, as well as unstructured content, in the form of our collection of scientific articles. Our research literature provides value to their readership and, at present, as an example of one of our databases, ChemSpider is accessed by many tens of thousands of scientists every day. But do these collections constitute “Big Data” or is it the potential which lies within the collections that can contribute to the Big Data movement. This presentation will discuss our activities to contribute both data, and service-based access to our data sets, to support grant-based projects such as the Innovative Medicines Initiative Open PHACTS project (to support drug discovery) and the PharmaSea initiative (to identify novel natural products from the ocean). We will also provide an overview of our activities to perform data mining of public patent collections and examine what can be done with the data. We are presently extracting physicochemical properties and textual forms of NMR spectra and, with the resulting data, are building predictive models (for melting points at present) and assembling a large NMR spectral database containing many hundreds of thousands of spectral-structure pairs. Our experiences to date have demonstrated that we are working at the edge of current algorithmic and computing capabilities for predictive model building, with over a quarter of a million melting points producing a matrix of over 200 billion descriptors. Our work to produce the NMR spectral database will necessitate batch processing of the data to examine consistency between the spectral-structure pairs and other forms of data validation. The intention is to take our experiences in this work applied to a public patents corpus and apply it to the RSC back file of publications to mine data and enable new paths to the discoverability of both data and the associated publications. ChemSpider Overview SLides August 2007
ChemSpider Overview SLides August 2007US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is being built with the intention of being a chemical structure centric community for chemists. With over 16 million chemical structures as of August 2007, and with data deposition and curation mechanisms in place for text, structure and spectra ChemSpider intends to be a meeting place and collaborative environment for chemists to work together.Similar to ChemSpider – disseminating data and enabling an abundance of chemistry platforms (20)
ICIC 2013 Conference Proceedings Antony Williams Royal Society of Chemistry
ICIC 2013 Conference Proceedings Antony Williams Royal Society of Chemistry
Big data challenges associated with building a national data repository for c...
Big data challenges associated with building a national data repository for c...
Dealing with the complex challenge of managing diverse chemistry data online
Dealing with the complex challenge of managing diverse chemistry data online
Dealing with the complex challenge of managing diverse chemistry data online
Dealing with the complex challenge of managing diverse chemistry data online
ChemSpider – disseminating data and enabling an abundance of chemistry platforms
ChemSpider – disseminating data and enabling an abundance of chemistry platforms
Royal society of chemistry activities to develop a data repository for chemis...
Royal society of chemistry activities to develop a data repository for chemis...
Royal society of chemistry activities to develop a data repository for chemis...
Royal society of chemistry activities to develop a data repository for chemis...
The expansive reach of ChemSpider as a resource for the chemistry community
The expansive reach of ChemSpider as a resource for the chemistry community
Green Shoots: Research Data Management Pilot at Imperial College London
Green Shoots: Research Data Management Pilot at Imperial College London
Royal Society of Chemistry projects underpinning open innovation
Royal Society of Chemistry projects underpinning open innovation
Utilizing Online Databases for the Purpose of Structure Identification – Appr...
Utilizing Online Databases for the Purpose of Structure Identification – Appr...
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...
Introduction to Cheminformatics: Accessing data through the CompTox Chemicals...
Providing support for JC Bradleys vision of open science using RSC cheminform...
Providing support for JC Bradleys vision of open science using RSC cheminform...
The application of cloud computing to royal society of chemistry data platforms
The application of cloud computing to royal society of chemistry data platforms
Challenging cajoling and rewarding the community for their contributions to o...
Challenging cajoling and rewarding the community for their contributions to o...
2nd Microscopy Congress: Public archiving of bio-imaging data - perspectives,...
2nd Microscopy Congress: Public archiving of bio-imaging data - perspectives,...
Activities at the Royal Society of Chemistry to gather, extract and analyze b...
Activities at the Royal Society of Chemistry to gather, extract and analyze b...
More from Ken Karapetyan
ChemSpider reactions – delivering a free community resource of chemical synth...
Presentation delivered by Colin Batchelor from the RSC eScience team at ACS New Orleans Spring Meeting April 2013.
There are dozens of public compound databases now available online, some of these providing access to tens of millions of chemical compounds. However, very little effort has been put into the delivery of databases of chemical reactions with the majority of large resources being commercial in nature. In our five years of delivering chemical based data resources to the chemistry community one of the primary requests has been that chemists want to know how to synthesize many of the chemicals they are researching. This presentation will provide an overview of our concerted efforts to enhance access to freely available chemistry data and will discuss the ChemSpider Reactions as an integrating hub of content including data extracted from US patents, from RSC Journals and databases and from our micro-publishing platform ChemSpider Synthetic Pages (CSSP).
The RSC chemical validation and standardization platform, a potential path to...
High quality chemical databases are struggling with protecting their data from the flow of wild machine-generated chemistry and lower-quality data. The period of primarily human curation prior to deposition in a database is gone and quality-conscious databases need to heavily rely on automated validation checks. An automated chemical validation system is being developed by the cheminformatics team at the Royal Society of Chemistry to be the “quality gatekeeper” of databases at the point of deposition. ChemSpider is leading a community-wide standardization approach starting with our support of the Open PHACTS semantic web project, an Innovative Medicines Initiative. The Chemical Validation and Standardization Platform (CVSP) is being designed as an open, flexible chemical validation and standardization platform that validates and standardizes chemical records. This presentation will review the existing beta version of the system and work in progress.
Digitally enabling the RSC archive
The Royal Society of Chemistry has an archive of published journals and books stretching back to 1841. In the past decade we have digitized this archive and semantically enriched our frontfile data with chemical structures linked to our free online chemical compound database, ChemSpider. In this talk we will survey our recent efforts to extract all kinds of data – chemical structures, experimental and bibliographic data – from both our backfile and frontfile. We will also discuss our future work to extract chemical reactions to host in our ChemSpider Reactions database and will discuss the potential applications of optical structure recognition technologies for converting structure images to structures as well as using similar techniques to convert experimental spectral data into interactive data formats. A key aspect of this project is the delivery of a crowdsourcing platform for the interactive annotation and validation of the extracted data.
Building support for the semantic web for chemistry at the Royal Society of C...
The Royal Society of Chemistry provides a variety of databases and services covering multiple domains of Chemistry. That includes our electronic publishing platform, ChemSpider and its related databases, the National Chemistry Database and digital access to the RSC archive that spans over 170 years. In order to support the rising tide of semantic web technologies we are now working on exposing our data to conform with the linked data paradigm. This presentation will provide an overview of our work to introduce semantic structure to all RSC electronic resources as well as outlining ways to access this information using standard formats and various APIs.
Royal society of chemistry developments to support open drug discovery
In recent years the Royal Society of Chemistry has become known for our development of freely accessible data platforms including ChemSpider, ChemSpider Reactions and our new chemistry data repository. In order to support drug discovery RSC participates in a number of projects including the Open PHACTS semantic web project, the PharmaSea natural products discovery project and the Open Source Drug Discovery project in collaboration with a team in India. Our most recent developments include extending our efforts to support neglected diseases by the provision of high quality datasets resulting from our curation efforts to support modeling, the delivery of enhanced application programming interfaces to allow open source drug discovery teams to both source and deposit data from our chemistry databases and the provision of a micropublishing platform to report on various aspects of work supporting neglected disease drug discovery. This presentation will review our existing efforts and our plans for extended development.
Data enhancing the royal society of chemistry publication archive
This document discusses enhancing the Royal Society of Chemistry publication archive by extracting additional data and information from published articles. It describes text mining over 100,000 articles to extract structures, reactions, and spectral data. Efforts include standardizing extracted compounds, validating reactions, and developing new visualization tools to improve access to the extracted data. The goal is to make more of the experimental details and datasets in published papers discoverable and reusable.
Applying Royal Society of Chemistry cheminformatics skills to support the Pha...
The collaborative project PharmaSea brings European researchers to some of the deepest, coldest and hottest places on the planet. Scientists from the UK, Belgium, Norway, Spain, Ireland, Germany, Italy, Switzerland and Denmark are working together to collect and screen samples of mud and sediment from huge, previously untapped, oceanic trenches. The large-scale, four-year project is backed by almost 10 million euros of funding and brings together 24 partners from 13 countries from industry, academia and non-profit organisations. The PharmaSea project focuses on biodiscovery research and the development and commercialisation of new bioactive compounds from marine organisms, including deep-sea sponges and bacteria, to evaluate their potential as novel drug leads or ingredients for nutrition or cosmetic applications. The Royal Society of Chemistry is responsible for developing a number of capabilities to support the Pharmasea project including a chemical registration system for new compounds, dereplication technologies to assist in the identification of new compounds and search techniques for mass spectrometrists within the project. This presentation will provide an overview of the project and our progress to contributing chemical information technologies to support the effort.
How the InChI identifier is used to underpin our online chemistry databases a...
The Royal Society of Chemistry hosts a growing collection of online chemistry content. For much of our work the InChI identifier is an important component underpinning our projects. This enables the integration of chemical compounds with our archive of scientific publications, the delivery of a reaction database containing millions of reactions as well as a chemical validation and standardization platform developed to help improve the quality of structural representations on the internet. The InChI has been a fundamental part of each of our projects and has been pivotal in our support of international projects such as the Open PHACTS semantic web project integrating chemistry and biology data and the PharmaSea project focused on identifying novel chemical components from the ocean with the intention of identifying new antibiotics. This presentation will provide an overview of the importance of InChI in the development of many of our eScience platforms and how we have used it to provide integration across hundreds of websites and chemistry databases across the web. We will discuss how we are now expanding our efforts to develop a platform encompassing efforts in Open Source Drug Discovery and the support of data management for neglected diseases.
Open innovation contributions from RSC resulting from the Open Phacts project
The Royal Society of Chemistry was pleased to contribute to the Open PHACTS project, a 3 year project funded by the Innovative Medicines Initiative fund from the European Union. For three years we developed our existing platforms, created new and innovative widgets and data platforms to handle chemistry data, extended existing chemistry ontologies and embraced the semantic web open standards. As a result RSC served as the centralized chemistry data hub for the project. With the conclusion of the Open PHACTS project we will report on our experiences resulting from our participation in the project and provide an overview of what tools, capabilities and data have been released into the community as a result of our participation and how this may influence future projects. This will include the Open PHACTS open chemistry data dump including the chemistry related data in chemistry and semantic web consumable formats as well as some of the resulting chemistry software released to the community. The Open PHACTS project resulted in significant contributions to the chemistry community as well as the supporting pharmaceutical companies and biomedical community.
Standardization and Generation of Parents for Open PHACTS Chemical Registry S...
The document describes standards and processes for generating parent structures from chemical registry data. It outlines validation checks performed on chemical structures and issues assigned severity levels. Standardization procedures are described, including disconnecting certain atoms from metals, ionizing acids, dearomatizing structures, and removing chiral flags and stereocenters in some cases. Parent structures are generated by applying different modifications like making structures insensitive to isotopes, stereo, or tautomers. Primary compound keys may be standard InChI or absolute SMILES strings, but a non-standard InChI approach is proposed to better distinguish stereo and tautomers. Feedback is requested to improve the chemical structure standardization and parenting procedures.
SERMACS 2012
This document describes the Chemical Validation and Standardization Platform (CVSP), which is a free and open-source tool for validating and standardizing chemical data. It uses rules based on chemical file formats and structure validation to identify errors in datasets. CVSP is intended to help database maintainers and scientists ensure high quality chemical data by integrating validation checks and standardization. The creators tested CVSP on a DrugBank dataset and provided examples of errors and warnings it identified. They hope to integrate CVSP into various chemistry databases and projects to improve data quality.
Acs 2013 indianapolis_cvsp
The document summarizes the Chemical Validation and Standardization Platform (CVSP) used by Open PHACTS to validate and standardize chemical structure data from various sources. CVSP performs validation of chemical structures, generates standardized representations, and establishes parent-child relationships between structures. It has validated over 1.3 million records from ChEMBL and over 6,500 from DrugBank, identifying various issues. Standardized structures and relationships are exported in RDF/turtle format to integrate with the Open PHACTS semantic web platform.
Data model
This document discusses a new data model for standardizing chemical substances that separates deposited records from standardized records. It proposes having a unique substance identifier (SID) for each deposited record and linking substances to standardized compounds. Standardization rules are applied to generate standardized compounds while also generating various "parent" representations that are insensitive to properties like tautomerism, charge, isotopes, or stereo. The benefits of this approach over full standardization are discussed. Examples of standardization rules and tricky cases are provided. Finally, questions around chemical identity keys and preliminary data processing flows are addressed.
More from Ken Karapetyan (13)
ChemSpider reactions – delivering a free community resource of chemical synth...
ChemSpider reactions – delivering a free community resource of chemical synth...
The RSC chemical validation and standardization platform, a potential path to...
The RSC chemical validation and standardization platform, a potential path to...
Building support for the semantic web for chemistry at the Royal Society of C...
Building support for the semantic web for chemistry at the Royal Society of C...
Royal society of chemistry developments to support open drug discovery
Royal society of chemistry developments to support open drug discovery
Data enhancing the royal society of chemistry publication archive
Data enhancing the royal society of chemistry publication archive
Applying Royal Society of Chemistry cheminformatics skills to support the Pha...
Applying Royal Society of Chemistry cheminformatics skills to support the Pha...
How the InChI identifier is used to underpin our online chemistry databases a...
How the InChI identifier is used to underpin our online chemistry databases a...
Open innovation contributions from RSC resulting from the Open Phacts project
Open innovation contributions from RSC resulting from the Open Phacts project
Standardization and Generation of Parents for Open PHACTS Chemical Registry S...
Standardization and Generation of Parents for Open PHACTS Chemical Registry S...
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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
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Describing and Interpreting an Immersive Learning Case with the Immersion Cub...
Current descriptions of immersive learning cases are often difficult or impossible to compare. This is due to a myriad of different options on what details to include, which aspects are relevant, and on the descriptive approaches employed. Also, these aspects often combine very specific details with more general guidelines or indicate intents and rationales without clarifying their implementation. In this paper we provide a method to describe immersive learning cases that is structured to enable comparisons, yet flexible enough to allow researchers and practitioners to decide which aspects to include. This method leverages a taxonomy that classifies educational aspects at three levels (uses, practices, and strategies) and then utilizes two frameworks, the Immersive Learning Brain and the Immersion Cube, to enable a structured description and interpretation of immersive learning cases. The method is then demonstrated on a published immersive learning case on training for wind turbine maintenance using virtual reality. Applying the method results in a structured artifact, the Immersive Learning Case Sheet, that tags the case with its proximal uses, practices, and strategies, and refines the free text case description to ensure that matching details are included. This contribution is thus a case description method in support of future comparative research of immersive learning cases. We then discuss how the resulting description and interpretation can be leveraged to change immersion learning cases, by enriching them (considering low-effort changes or additions) or innovating (exploring more challenging avenues of transformation). The method holds significant promise to support better-grounded research in immersive learning.
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Remote Sensing and Computational, Evolutionary, Supercomputing, and Intellige...University of Maribor
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Aleš Zamuda: Remote Sensing and Computational, Evolutionary, Supercomputing, and Intelligent Systems.
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ESPP presentation to EU Waste Water Network, 4th June 2024 “EU policies driving nutrient removal and recycling
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如何办理(uvic毕业证书)维多利亚大学毕业证本科学位证书原版一模一样
原版纸张【微信：741003700 】【(uvic毕业证书)维多利亚大学毕业证】【微信：741003700 】学位证，留信认证（真实可查，永久存档）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，能完美还原海外各大学 Bachelor Diploma degree, Master Degree Diploma
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留信网认证的作用:
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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
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Authoring a personal GPT for your research and practice: How we created the Q...
Thematic analysis in qualitative research is a time-consuming and systematic task, typically done using teams. Team members must ground their activities on common understandings of the major concepts underlying the thematic analysis, and define criteria for its development. However, conceptual misunderstandings, equivocations, and lack of adherence to criteria are challenges to the quality and speed of this process. Given the distributed and uncertain nature of this process, we wondered if the tasks in thematic analysis could be supported by readily available artificial intelligence chatbots. Our early efforts point to potential benefits: not just saving time in the coding process but better adherence to criteria and grounding, by increasing triangulation between humans and artificial intelligence. This tutorial will provide a description and demonstration of the process we followed, as two academic researchers, to develop a custom ChatGPT to assist with qualitative coding in the thematic data analysis process of immersive learning accounts in a survey of the academic literature: QUAL-E Immersive Learning Thematic Analysis Helper. In the hands-on time, participants will try out QUAL-E and develop their ideas for their own qualitative coding ChatGPT. Participants that have the paid ChatGPT Plus subscription can create a draft of their assistants. The organizers will provide course materials and slide deck that participants will be able to utilize to continue development of their custom GPT. The paid subscription to ChatGPT Plus is not required to participate in this workshop, just for trying out personal GPTs during it.
The debris of the ‘last major merger’ is dynamically young
The Milky Way’s (MW) inner stellar halo contains an [Fe/H]-rich component with highly eccentric orbits, often referred to as the
‘last major merger.’ Hypotheses for the origin of this component include Gaia-Sausage/Enceladus (GSE), where the progenitor
collided with the MW proto-disc 8–11 Gyr ago, and the Virgo Radial Merger (VRM), where the progenitor collided with the
MW disc within the last 3 Gyr. These two scenarios make different predictions about observable structure in local phase space,
because the morphology of debris depends on how long it has had to phase mix. The recently identified phase-space folds in Gaia
DR3 have positive caustic velocities, making them fundamentally different than the phase-mixed chevrons found in simulations
at late times. Roughly 20 per cent of the stars in the prograde local stellar halo are associated with the observed caustics. Based
on a simple phase-mixing model, the observed number of caustics are consistent with a merger that occurred 1–2 Gyr ago.
We also compare the observed phase-space distribution to FIRE-2 Latte simulations of GSE-like mergers, using a quantitative
measurement of phase mixing (2D causticality). The observed local phase-space distribution best matches the simulated data
1–2 Gyr after collision, and certainly not later than 3 Gyr. This is further evidence that the progenitor of the ‘last major merger’
did not collide with the MW proto-disc at early times, as is thought for the GSE, but instead collided with the MW disc within
the last few Gyr, consistent with the body of work surrounding the VRM.
EWOCS-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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原版纸张【微信：741003700 】【(carleton毕业证书)卡尔顿大学毕业证】【微信：741003700 】学位证，留信认证（真实可查，永久存档）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。
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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
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
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mô tả các thí nghiệm về đánh giá tác động dòng khí hóa sau đốt
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Basics of crystallography, crystal systems, classes and different forms
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Authoring a personal GPT for your research and practice: How we created the Q...
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aziz sancar nobel prize winner: from mardin to nobel
aziz sancar nobel prize winner: from mardin to nobel
ChemSpider – disseminating data and enabling an abundance of chemistry platforms
- 1. ChemSpider – disseminating data and enabling an abundance of chemistry platforms Antony Williams, Valery Tkachenko, Ken Karapetyan, Alexey Pshenichnov, Dmitry Ivanov, Colin Batchelor, Jon Steele and David Sharpe ACS New Orleans April 2013
- 2. ChemSpider • >28.5 million unique chemicals from >400 data sources • Focus on improving data quality, enhancing functionality, integrating and enabling
- 4. Some usage statistics • ca. 200 visitors at any one time, ~30,000 visits per day • Mar 4-Apr 3, 2013 – Visits = 731,656 – Unique Visitors = 527,008 • Independent servers to support other projects
- 5. Access ChemSpider • APIs – Programmatic access used by Mobile Apps, Funded Consortia projects, many Academic groups • Widgets – UI components for embedding in other websites • Data – Data access, downloads, reuse, licensing
- 6. Supporting the Semantic Web rdf.chemspider.com/CSID
- 7. ChemSpider Resources for Chemistry
- 9. From this….. …..to this Simplified interface ChemSpider Audiences
- 10. Substance Pages
- 12. It is so difficult to navigate… What’s the structure? What’s the structure? Are they in our file? Are they in our file? What’s similar? What’s similar? What’s the target? What’s the target?Pharmacology data? Pharmacology data? Known Pathways? Known Pathways? Working On Now? Working On Now?Connections to disease? Connections to disease? Expressed in right cell type? Expressed in right cell type? Competitors?Competitors? IP?IP?
- 13. • 3-year knowledge management IMI project • Integrating chemistry and biology data and delivering using semantic web technologies • Open source code, open data and open standards • Academics, Pharma companies, Publishers….
- 14. ChemSpider Contributions • The host of the chemistry services – Supplier of “standardized” chemical data files – Chemistry searching (structure, substructure etc) – Provider of data in RDF format – Curator and data quality checking • Now building the Open PHACTS chemical registration system
- 15. ChemSpider Contributions • Supplier of chemistry UI components • “Quality Police” for data checking • Chemical Validation and Standardization Platform • Nanopublications from RSC publications
- 16. • FP7 Initiative. PharmaSea: increasing value and flow in the marine biodiscovery pipeline
- 17. PharmaSea • Dereplication via ChemSpider • Segregation of natural products datasets • Analytical data algorithms & integration – Mass spec searching – predicted fragmentation – NMR feature searching – NMR prediction – Computer-assisted structure elucidation
- 18. Integrate to instruments and software • Integration to analytical instrumentation vendors already in place – Agilent, Bruker, Thermo, Waters • Also, Cheminformatics vendors link to ChemSpider – Accelrys, ACD/Labs, ChemAxon, iChemLabs, and…
- 19. Natural Products Updates • Names hard, Structures “Obvious” • New content based on monthly updates of the database • Click through to the Natural Products Updates entry
- 20. National Chemical Database Service
- 21. Chemical Database Service • National Chemical Database Service for UK Academics • Integrating Commercial Databases and Services • Chemicals, analytical data, prediction algorithms • Development of data repository
- 23. Publications - a summary of work • Scientific publications are a summary of work – Is all work reported? – How much science is lost to pruning? – What of value sits in notebooks and is lost? • How much data is lost? – How many compounds never reported? – How many syntheses fail or succeed? – How many characterization measurements?
- 24. Community Repository for Data • Funding agencies encourage sharing of data • Increasing availability of “Open Data” • Institutional repositories no specific domain support • Develop a community repository for chemistry data – private, public, embargoed • Provides data to develop models/algorithms
- 25. Community Repository for Data • Automated depositions of data • DOI’ed data objects for citation purposes • A database of reference data, but validated by the community • National services feeding the repository – crystallography, mass spectrometry • Integrate to blogging tools for chemistry • Integrate to Electronic Lab Notebooks as feeds
- 26. Model Building with Community Data • Community data as a basis of model building – Consume data from available databases, community data, new publications and build predictive algorithms for the community – How many algorithms are reported and lost? How much repeat work is done in the domain of algorithmic development?
- 27. Recognition on Data IC50 Measurements for 62 substituted benzoxazoles ChemSpider Data Repository: DOI: 10.1356/CSID784.4
- 28. Integrate to electronic lab notebooks
- 29. E-Lab Notebooks • Previous work with IDBS and University of Cambridge • Working on LabTrove integration win U. Southampton • Integration between ELNs and: • ChemSpider • ChemSpider Reactions • CDS Repository • Publish data from ELNs issue DOIs • Data aggregated into fully indexed ESI format for publication
- 30. Support for Chemical Reactions • Integrating mined reaction data from patents (Daniel Lowe) • Will also incorporate and integrate: Methods of Organic Synthesis, Catalysts and Catalyzed Reactions and…
- 34. Inside our Publication Archive • How much data is in the archive, in the publications and in the supplementary info? – How many compounds for ChemSpider? – How many syntheses for ChemSpider reactions? – How many characterization measurements? • Property Data • Spectral Data • Graphs and charts to be used for modeling?
- 35. What if we could capture it all? Digitally Enhancing the RSC Archive
- 36. Start with data in publications
- 37. Recent Work
- 39. Data Validation and Curation Required
- 40. CVSP: Validation and Standardization
- 41. Data Validation and Curation Required Encouraging Participation with Rewards and RECOGNITION
- 42. Manual Curation • Integrated commenting, curating and validation platform across ALL eScience and publishing platforms • All integrated to a central RSC profile and feeding the AltMetrics tools
- 43. Structure Review
- 44. Where we are now…
- 45. Rewards and Recognition Congratulations! Your 1st CSSP article has been published. Philosopher Lao Tzu said “A journey of a thousand miles begins with a single step”. In the same way we hope that this will be the first of many submissions that you make to CSSP. The First Step badge is awarded when a user submits (& has published) their 1st CSSP article.
- 46. Future Recognition in AltMetrics? ChemSpider
- 47. Why is ChemSpider “different” • Interfaces for integration • Sharing of data – and increasingly open • Open for community participation – Deposition – Annotation – Curation • We are clear…the world is changing
- 48. Internet Data The Future Commercial Software Pre-competitive Data Open Science Open Data Publishers Educators Open Databases Chemical Vendors Small organic molecules Undefined materials Organometallics Nanomaterials Polymers Minerals Particle bound Links to Biologicals
- 49. Acknowledgments • The RSC eScience and infrastructure teams • Our data providers, depositors, collaborators and curators • Daniel Lowe for Reaction Data • William Brouwer, Penn State • Software providers – OpenEye, ChemDoodle, ACD/Labs, GGA Software, Open Source (Jmol, JSpecView, OpenBabel)
- 50. Thank you Email: williamsa@rsc.org Twitter: ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams