Teaching NMR spectroscopy using online resources from rsc
•Download as PPT, PDF•
6 likes•1,906 views
The Royal Society of Chemistry hosts an online resource, ChemSpider, as a structure centric database for chemists linking over 25 million chemicals to 400 internet sites. As a crowdsourced environment members of the chemistry community can deposit spectral data to the database. Almost 2000 NMR spectra have been submitted to the database and these are the basis of both a gaming environment for learning NMR spectroscopy, the SpectralGame, as well as a new teaching environment known as SpectraSchool. This presentation will provide an overview of these two online resources and how they may be utilized for the purpose of teaching NMR spectroscopy in an Undergraduate Curriculum.
Report
Share
Report
Share
Recommended
Using online chemistry databases to facilitate structure identification in ma...
Using online chemistry databases to facilitate structure identification in ma...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Increasingly online databases are being used for the purpose of structure identification. In many cases an unknown to an investigator is known in the chemical literature or online database and these “known unknowns” are commonly available in these aggregated internet resources. The identification of these types of compounds in commercial, environmental, forensic, and natural product samples can be identified by searching against these large aggregated databases querying by either elemental composition or monoisotopic mass. We will report on the search approaches that we offer on aggregated compound databases hosted by the Royal Society of Chemistry and how these resources can be used for the purpose of structure identification. Toward high order harmonic generation
Toward high-order harmonic generation from ions by a femtosecond terawatt laser in plasma waveguide produced by clustered gas jet
Prof. Walid Tawfik
http://lsl.postech.ac.kr/res11.html
The First IoT JSR: Units of Measurement - JUG Berlin-Brandenburg
Come to meet JSR 363 - Units of Measurement! It's the first JSR targeted to help you work with IoT devices, tackling sensors and measurements in a standard way. We all know that when representing a temperature, for example, we normally have it as a float. But, is this float in Celsius? Fahrenheit? Kelvin? This is one of the problems this JSR wants to solve: have all "real world" value and unit data represented in a standard way. This JSR is also very suitable for scientific applications, where data representation, conversion and formatting is very important.
In this presentation, we'll see how both developers and platform providers can leverage this JSR, coding for a smart home or smart gas pump that reports its values in a standard way. As well as other use cases and actual embedded devices like Raspberry Pi or Intel Edison.
And this JSR is still in the making. Be first hand witness of the JSR 363 Public Draft (due around Nov) and learn how YOU can get involved and help Java grow in the IoT space! We'll explore how JSRs work and how you can get involved in the JCP and work with this and other JSRs.
Delivering The Benefits of Chemical-Biological Integration in Computational T...
Delivering The Benefits of Chemical-Biological Integration in Computational T...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Researchers at the EPA’s National Center for Computational Toxicology integrate advances in biology, chemistry, and computer science to examine the toxicity of chemicals and help prioritize chemicals for further research based on potential human health risks. The intention of this research program is to quickly evaluate thousands of chemicals for potential risk but with much reduced cost relative to historical approaches. This work involves computational and data driven approaches including high-throughput screening, modeling, text-mining and the integration of chemistry, exposure and biological data. We have developed a number of databases and applications that are delivering on the vision of developing a deeper understanding of chemicals and their effects on exposure and biological processes that are supporting a large community of scientists in their research efforts. This presentation will provide an overview of our work to bring together diverse large scale data from the chemical and biological domains, our approaches to integrate and disseminate these data, and the delivery of models supporting computational toxicology. This abstract does not reflect U.S. EPA policy.Gas-FACTS Project Overview
Gas-FACTS Project Overview - presentation by Eva Sanchez of the University of Edinburgh at the UKCCSRC Natural Gas CCS Network Meeting at GHGT-12, Austin, Texas, October 2014
Recommended
Using online chemistry databases to facilitate structure identification in ma...
Using online chemistry databases to facilitate structure identification in ma...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Increasingly online databases are being used for the purpose of structure identification. In many cases an unknown to an investigator is known in the chemical literature or online database and these “known unknowns” are commonly available in these aggregated internet resources. The identification of these types of compounds in commercial, environmental, forensic, and natural product samples can be identified by searching against these large aggregated databases querying by either elemental composition or monoisotopic mass. We will report on the search approaches that we offer on aggregated compound databases hosted by the Royal Society of Chemistry and how these resources can be used for the purpose of structure identification. Toward high order harmonic generation
Toward high-order harmonic generation from ions by a femtosecond terawatt laser in plasma waveguide produced by clustered gas jet
Prof. Walid Tawfik
http://lsl.postech.ac.kr/res11.html
The First IoT JSR: Units of Measurement - JUG Berlin-Brandenburg
Come to meet JSR 363 - Units of Measurement! It's the first JSR targeted to help you work with IoT devices, tackling sensors and measurements in a standard way. We all know that when representing a temperature, for example, we normally have it as a float. But, is this float in Celsius? Fahrenheit? Kelvin? This is one of the problems this JSR wants to solve: have all "real world" value and unit data represented in a standard way. This JSR is also very suitable for scientific applications, where data representation, conversion and formatting is very important.
In this presentation, we'll see how both developers and platform providers can leverage this JSR, coding for a smart home or smart gas pump that reports its values in a standard way. As well as other use cases and actual embedded devices like Raspberry Pi or Intel Edison.
And this JSR is still in the making. Be first hand witness of the JSR 363 Public Draft (due around Nov) and learn how YOU can get involved and help Java grow in the IoT space! We'll explore how JSRs work and how you can get involved in the JCP and work with this and other JSRs.
Delivering The Benefits of Chemical-Biological Integration in Computational T...
Delivering The Benefits of Chemical-Biological Integration in Computational T...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Researchers at the EPA’s National Center for Computational Toxicology integrate advances in biology, chemistry, and computer science to examine the toxicity of chemicals and help prioritize chemicals for further research based on potential human health risks. The intention of this research program is to quickly evaluate thousands of chemicals for potential risk but with much reduced cost relative to historical approaches. This work involves computational and data driven approaches including high-throughput screening, modeling, text-mining and the integration of chemistry, exposure and biological data. We have developed a number of databases and applications that are delivering on the vision of developing a deeper understanding of chemicals and their effects on exposure and biological processes that are supporting a large community of scientists in their research efforts. This presentation will provide an overview of our work to bring together diverse large scale data from the chemical and biological domains, our approaches to integrate and disseminate these data, and the delivery of models supporting computational toxicology. This abstract does not reflect U.S. EPA policy.Gas-FACTS Project Overview
Gas-FACTS Project Overview - presentation by Eva Sanchez of the University of Edinburgh at the UKCCSRC Natural Gas CCS Network Meeting at GHGT-12, Austin, Texas, October 2014
ChemSpider, how a free community resource of data can support teaching NMR sp...
ChemSpider, how a free community resource of data can support teaching NMR sp...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is an online database of chemical compounds, reaction syntheses and analytical data. Provided by the Royal Society of Chemistry, our intention is to provide a free internet resource of chemistry related data for the community. ChemSpider is unique in its role of allowing user depositions of chemical structures, synthesis procedures and analytical data and, in so doing, provides an environment for crowdsourced gathering of information. To date over 2000 1D and 2D NMR spectra have been deposited online by the community and are available for reuse. The data have been used as the basis of a spectral game whereby students can learn NMR by interacting with the data. This presentation will provide an overview of the tools and capabilities presently available on ChemSpider to support teaching NMR in the undergraduate curriculum and will outline how the community can participate in enriching this resource for the benefit of all.Chem Spider Building An Online Database Of Open Spectra
Chem Spider Building An Online Database Of Open Spectra US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is an online database of over 20 million chemical compounds sourced from over 300 different sources including government laboratories, chemical vendors, public resources and publications. Developed with the intention of building community for chemists ChemSpider allows its users to deposit data including structures, properties, links to external resources and various forms of spectral data. Over the past three years ChemSpider has aggregated almost 3000 high quality NMR spectra and continues to expand as the community deposits additional data. The majority of spectral data is licensed as Open Data allowing it to be downloaded and reused in presentations, lesson plans and for teaching purposes.Building a Community Resource of Open Spectral Data
Building a Community Resource of Open Spectral DataUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
A presentation given at #FACCS2010 in Raleigh, North Carolina
ChemSpider is an online database of almost 25 million chemical compounds sourced from over 300 different sources including government laboratories, chemical vendors, public resources and publications. Developed with the intention of building community for chemists ChemSpider allows its users to deposit data including structures, properties, links to external resources and various forms of spectral data. Over the past three years ChemSpider has aggregated almost 3000 spectra including Infrared and Raman Data and continues to expand as the community deposits additional data. The majority of spectral data is licensed as Open Data allowing it to be downloaded and reused in presentations, lesson plans and for teaching purposes. This presentation will provide an overview of our efforts to build a structure-indexed online database of spectral data, initiate a call to action to the community to participate in improving this resource for the community at large and discuss how such a resource could be used as the basis of a spectral game to teach students spectral interpretation. RSC ChemSpider as an environment for teaching and sharing chemistry
RSC ChemSpider as an environment for teaching and sharing chemistryUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is an online database of almost 25 million chemical compounds linked out to over 400 different internet resources. Together with its partner site, ChemSpider SyntheticPages, a crowdsourced database of reaction syntheses, these two resources provide an environment where chemists can deposit, share, source and use the data as the basis of lesson plans, games and developing deeper understanding in chemistry. This presentation will provide an overview of how ChemSpider is fast becoming the central online portal for sourcing chemistry data, how the ability for students to engage in the hosting of their own data and the curation and annotation of already existing data can engage students in a social networking environment. These efforts can become the basis of training students in spectroscopy, online data validation and the provision of supporting information for their own experiments.How ACDLabs Software Tools are used by the Royal Society of Chemistry
How ACDLabs Software Tools are used by the Royal Society of ChemistryUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
At RSC we are involved with a number of projects utilizing components of Advanced Chemistry Development software including nomenclature, physchem prediction and spectroscopy integration. This presentation was given at a small ACD/Labs user meeting in Loughborough, England in February 2013. An associated movie is available on YouTube here: http://youtu.be/2kAsyRU7lRgCrawling Across the Web of Chemistry Using ChemSpider
Crawling Across the Web of Chemistry Using ChemSpider US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed to index available sources of chemical structures and their associated data into a single searchable repository and making it available to everybody, at no charge. While there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness is severely lacking. ChemSpider has provided a platform so that the chemistry community could contribute to improving the quality of data online and expanding the information to include data such as reaction syntheses, analytical data, experimental properties and linkages to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources.
This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the lofty goals we are setting for the system moving forward.
Why Chemistry and the Web Will Benefit from a ChemSpider
Why Chemistry and the Web Will Benefit from a ChemSpiderUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is a free access website for chemists built with the vision of providing a structure centric community for chemists. Vision is great…execution is better. ChemSpider is now one of the internet’s primary portals for chemistry offering access to over 23 million unique chemical structures from over 200 data sources and expanding daily. Even though there are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. there has been no single way to search across them. Despite the fact that there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness remains lacking in many regards. With ChemSpider we have provided a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources.
This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the exciting goals we are setting for the system moving forward.RSC ChemSpider is the online chemistry database where community contributions...
RSC ChemSpider is the online chemistry database where community contributions...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The ChemSpider database is a resource hosted by the Royal Society of Chemistry. With over 28 million unique chemicals on the database linked out to over 400 data sources the platform provides access to experimental and predicted data (properties, spectra etc.), links to publications, patents and a myriad of other resources. The ChemSpider database has been used as the foundation of a number of other resources for chemists including ChemSpider SyntheticPages, the Learn Chemistry Wiki and the Spectral Game. This presentation will provide an overview of ChemSpider and discuss how chemists can both derive value from and contribute to the content available from the database and its related resources. We will also discuss our view of future platform for managing personal, institutional and public chemistry in a shared environment.Structure verification and elucidation using the ChemSpider database
Structure verification and elucidation using the ChemSpider databaseUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The ChemSpider database is an online resource containing >26 million chemicals sourced from over 400 data sources. As a result the database is a rich resource supporting the verification and elucidation of chemical structures and is utilized by mass spectrometrists around the world using the online user interface as well as the application programming interface. This presentation will provide an overview of how ChemSpider can be used for the purpose of structure identification and will include (1) direct interaction with the online interface; (2) integration to mass spectrometry vendor software; (3) applications to the identification of “known unknowns” and a comparison with the capabilities of CAS Scifinder and (4) the hosting of online mass spectral data. Dealing with the complex challenge of managing diverse analytical chemistry d...
Dealing with the complex challenge of managing diverse analytical chemistry d...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The Royal Society of Chemistry provides open access to data associated with tens of millions of chemical compounds. The richness and complexity of the data has continued to expand dramatically and the original vision for providing an integrated hub for structure-centric data has been delivered across the world to hundreds of thousands of users. With an intention of expanding the reach to cover more diverse aspects of chemistry-related data including compounds, reactions and analytical data, to name just a few data-types, we are in the process delivering a Chemistry Data Repository. The data repository will manage the challenges of associated metadata, the various levels of required security (private, shared and public) and exposing the data as appropriate using semantic web technologies. Ultimately this platform will become the host for all chemicals, reactions and analytical data contained within RSC publications and specifically supplementary information. This presentation will report on the challenges of managing “Big Data” for chemists around the world and providing access to tools for structure dereplication, spectral database searching and the crowdsourcing of the worlds’ largest spectral database.RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...
RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The increasing availability of free and open access resources for scientists on the internet presents us with a revolution in data availability. The Royal Society of Chemistry hosts ChemSpider, a free access website for chemists built with the intention of building community for chemists (http://www.chemspider.com/).
ChemSpider is an aggregator of chemistry related information, at present over 20 million unique chemical entities linked out to over 300 separate data sources, ChemSpider has taken on the task of both robotically and manually curating publicly available data sources. It is also a public deposition platform where chemists can deposit their own data including novel structures, analytical data, synthesis procedures and host data associated with the growing activities associated with Open Notebook Science.
This presentation will examine chemistry on the internet, the dubious quality of what is available and how the ChemSpider crowdsourced curation platform is fast becoming one of the centralized hubs for resourcing information about chemical entities.
We will also review our efforts to provide free resources for synthesis procedures, spectral data and structure-based searching of the chemistry literature and how chemists can contribute directly to each of these projects.
Building global chemistry network at the royal society of chemistry
The Royal Society of Chemistry is building a Global Chemistry Network which will connect chemical resources and chemists across the globe in a single scientific information network dynamically updated in real time. We have been working on a number of the foundation technologies for a number of years including a structure database containing almost 30 million chemicals, a micropublishing environment, a platform for the validation and standardization of chemical structure representations and a text-mining and semantic markup platform for data enabling our published articles. Our goal is to provide seamless tools for researchers, librarians, publishers, informational technology specialists and government agencies to facilitate scientific research by providing a free flow of information. This talk will review our work to date to provide a chemistry data platform for the community and will highlight some of the challenges we face as we expand the architecture for our Global Chemistry Network platform.
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.RSC ChemSpider for students
RSC ChemSpider for studentsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation is an overview of ChemSpider delivered to a group of students at Duke University in North Carolina on September 17th 2012.RSC ChemSpider for students – The Free Chemistry Database for the Community
RSC ChemSpider for students – The Free Chemistry Database for the CommunityUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at Duke University to a class of students interested in how chemical information on the internet is proliferating and is linking to enable discoverability.RSC ChemSpider for students
RSC ChemSpider for studentsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This is a presentation I gave the the students at Duke University regarding RSC ChemSpiderMarrying ACDLabs technologies to eScience Projects at the Royal Society of C...
Marrying ACDLabs technologies to eScience Projects at the Royal Society of C...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The Royal Society of Chemistry is one of the worlds foremost scientific societies, a primary publisher for the chemical sciences and an innovator in the domain of eScience. In order to deliver on a number of our eScience projects we utilize a number of components of Advanced Chemistry Development software including nomenclature, physchem prediction, spectroscopy tools and the ACD/Ilab web-based system. This presentation will provide an overview of a number of RSC projects where ACS/Labs software has played an important role in the delivery of the systems including ChemSpider and the National Chemical Database Service for the United Kingdom. We will also provide an overview of our vision to deliver a repository for various types of experimental chemistry data and how we foresee utilizing various prediction and validation software approaches to characterize the data as well as the potential to generate predictive models from the data. This couples directly with our intention to data enable our publication archive of over 300,000 articles extracting chemicals, reactions and analytical data from the historical records. The Benefits to Chemical Vendors of Putting their data on ChemSpider
The Benefits to Chemical Vendors of Putting their data on ChemSpiderUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation provides an overview to chemical vendors (and to some extent to other depositors) of the value of putting their chemical compound collections online at ChemSPider. This is a no cost service for the community - no costs to the user or to the chemical vendor.Utilizing ChemSpider As A Platform For Education And Exposure Of Student Data...
Utilizing ChemSpider As A Platform For Education And Exposure Of Student Data...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Educators and students now have access to rich internet resources of information. RSC’s ChemSpider is a community resource of structure-based chemistry delivering data including chemical compound collections, reaction synthesis procedures, physicochemical property and various forms of spectral data. ChemSpider offers the opportunity for the community to participate in populating, annotating and curating the data on ChemSpider. We believe that ChemSpider offers an opportunity for educators and students to participate in the ongoing development of a rich resource for the chemistry community. This presentation will suggest some potential uses of the ChemSpider website in terms of integrating into lesson plans. We will also outline how students can expose their structure and reaction-based research work via the ChemSpider platform for the benefit of the community and their online scientific reputation.US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmen...
US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmen...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
A presentation given at the Global Marine Summit at UNC Wilmington on October 9th 2019. The focus of the presentation was an overview of the EPA CompTox Chemicals Dashboard with a specific focus on providing access to data to chemicals such as algal toxins and mycotoxins. GridMate - End to end testing is a critical piece to ensure quality and avoid...
End to end testing is a critical piece to ensure quality and avoid regressions. In this session, we share our journey building an E2E testing pipeline for GridMate components (LWC and Aura) using Cypress, JSForce, FakerJS…
Uni Systems Copilot event_05062024_C.Vlachos.pdf
Unlocking Productivity: Leveraging the Potential of Copilot in Microsoft 365, a presentation by Christoforos Vlachos, Senior Solutions Manager – Modern Workplace, Uni Systems
More Related Content
Similar to Teaching NMR spectroscopy using online resources from rsc
ChemSpider, how a free community resource of data can support teaching NMR sp...
ChemSpider, how a free community resource of data can support teaching NMR sp...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is an online database of chemical compounds, reaction syntheses and analytical data. Provided by the Royal Society of Chemistry, our intention is to provide a free internet resource of chemistry related data for the community. ChemSpider is unique in its role of allowing user depositions of chemical structures, synthesis procedures and analytical data and, in so doing, provides an environment for crowdsourced gathering of information. To date over 2000 1D and 2D NMR spectra have been deposited online by the community and are available for reuse. The data have been used as the basis of a spectral game whereby students can learn NMR by interacting with the data. This presentation will provide an overview of the tools and capabilities presently available on ChemSpider to support teaching NMR in the undergraduate curriculum and will outline how the community can participate in enriching this resource for the benefit of all.Chem Spider Building An Online Database Of Open Spectra
Chem Spider Building An Online Database Of Open Spectra US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is an online database of over 20 million chemical compounds sourced from over 300 different sources including government laboratories, chemical vendors, public resources and publications. Developed with the intention of building community for chemists ChemSpider allows its users to deposit data including structures, properties, links to external resources and various forms of spectral data. Over the past three years ChemSpider has aggregated almost 3000 high quality NMR spectra and continues to expand as the community deposits additional data. The majority of spectral data is licensed as Open Data allowing it to be downloaded and reused in presentations, lesson plans and for teaching purposes.Building a Community Resource of Open Spectral Data
Building a Community Resource of Open Spectral DataUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
A presentation given at #FACCS2010 in Raleigh, North Carolina
ChemSpider is an online database of almost 25 million chemical compounds sourced from over 300 different sources including government laboratories, chemical vendors, public resources and publications. Developed with the intention of building community for chemists ChemSpider allows its users to deposit data including structures, properties, links to external resources and various forms of spectral data. Over the past three years ChemSpider has aggregated almost 3000 spectra including Infrared and Raman Data and continues to expand as the community deposits additional data. The majority of spectral data is licensed as Open Data allowing it to be downloaded and reused in presentations, lesson plans and for teaching purposes. This presentation will provide an overview of our efforts to build a structure-indexed online database of spectral data, initiate a call to action to the community to participate in improving this resource for the community at large and discuss how such a resource could be used as the basis of a spectral game to teach students spectral interpretation. RSC ChemSpider as an environment for teaching and sharing chemistry
RSC ChemSpider as an environment for teaching and sharing chemistryUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is an online database of almost 25 million chemical compounds linked out to over 400 different internet resources. Together with its partner site, ChemSpider SyntheticPages, a crowdsourced database of reaction syntheses, these two resources provide an environment where chemists can deposit, share, source and use the data as the basis of lesson plans, games and developing deeper understanding in chemistry. This presentation will provide an overview of how ChemSpider is fast becoming the central online portal for sourcing chemistry data, how the ability for students to engage in the hosting of their own data and the curation and annotation of already existing data can engage students in a social networking environment. These efforts can become the basis of training students in spectroscopy, online data validation and the provision of supporting information for their own experiments.How ACDLabs Software Tools are used by the Royal Society of Chemistry
How ACDLabs Software Tools are used by the Royal Society of ChemistryUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
At RSC we are involved with a number of projects utilizing components of Advanced Chemistry Development software including nomenclature, physchem prediction and spectroscopy integration. This presentation was given at a small ACD/Labs user meeting in Loughborough, England in February 2013. An associated movie is available on YouTube here: http://youtu.be/2kAsyRU7lRgCrawling Across the Web of Chemistry Using ChemSpider
Crawling Across the Web of Chemistry Using ChemSpider US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is a free access website for chemists built with the intention of providing a structure centric community for chemists. It was developed to index available sources of chemical structures and their associated data into a single searchable repository and making it available to everybody, at no charge. While there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness is severely lacking. ChemSpider has provided a platform so that the chemistry community could contribute to improving the quality of data online and expanding the information to include data such as reaction syntheses, analytical data, experimental properties and linkages to other valuable resources. It has grown into a resource containing over 21 million unique chemical structures from over 200 data sources.
This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the lofty goals we are setting for the system moving forward.
Why Chemistry and the Web Will Benefit from a ChemSpider
Why Chemistry and the Web Will Benefit from a ChemSpiderUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
ChemSpider is a free access website for chemists built with the vision of providing a structure centric community for chemists. Vision is great…execution is better. ChemSpider is now one of the internet’s primary portals for chemistry offering access to over 23 million unique chemical structures from over 200 data sources and expanding daily. Even though there are tens if not hundreds of chemical structure databases such as literature data, chemical vendor catalogs, molecular properties, environmental data, toxicity data, analytical data etc. there has been no single way to search across them. Despite the fact that there are a large number of databases containing chemical compounds and data available online their inherent quality, accuracy and completeness remains lacking in many regards. With ChemSpider we have provided a platform whereby the chemistry community could contribute to cleaning up the data, improving the quality of data online and expanding the information available to include data such as reaction syntheses, analytical data, experimental properties and linking to other valuable resources.
This presentation will provide an overview of ChemSpider and its value to chemists as a search tool, as a public repository of information and how it can become one of the primary foundations of internet-based chemistry. I will also discuss the vision for ChemSpider and some of the exciting goals we are setting for the system moving forward.RSC ChemSpider is the online chemistry database where community contributions...
RSC ChemSpider is the online chemistry database where community contributions...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The ChemSpider database is a resource hosted by the Royal Society of Chemistry. With over 28 million unique chemicals on the database linked out to over 400 data sources the platform provides access to experimental and predicted data (properties, spectra etc.), links to publications, patents and a myriad of other resources. The ChemSpider database has been used as the foundation of a number of other resources for chemists including ChemSpider SyntheticPages, the Learn Chemistry Wiki and the Spectral Game. This presentation will provide an overview of ChemSpider and discuss how chemists can both derive value from and contribute to the content available from the database and its related resources. We will also discuss our view of future platform for managing personal, institutional and public chemistry in a shared environment.Structure verification and elucidation using the ChemSpider database
Structure verification and elucidation using the ChemSpider databaseUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The ChemSpider database is an online resource containing >26 million chemicals sourced from over 400 data sources. As a result the database is a rich resource supporting the verification and elucidation of chemical structures and is utilized by mass spectrometrists around the world using the online user interface as well as the application programming interface. This presentation will provide an overview of how ChemSpider can be used for the purpose of structure identification and will include (1) direct interaction with the online interface; (2) integration to mass spectrometry vendor software; (3) applications to the identification of “known unknowns” and a comparison with the capabilities of CAS Scifinder and (4) the hosting of online mass spectral data. Dealing with the complex challenge of managing diverse analytical chemistry d...
Dealing with the complex challenge of managing diverse analytical chemistry d...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The Royal Society of Chemistry provides open access to data associated with tens of millions of chemical compounds. The richness and complexity of the data has continued to expand dramatically and the original vision for providing an integrated hub for structure-centric data has been delivered across the world to hundreds of thousands of users. With an intention of expanding the reach to cover more diverse aspects of chemistry-related data including compounds, reactions and analytical data, to name just a few data-types, we are in the process delivering a Chemistry Data Repository. The data repository will manage the challenges of associated metadata, the various levels of required security (private, shared and public) and exposing the data as appropriate using semantic web technologies. Ultimately this platform will become the host for all chemicals, reactions and analytical data contained within RSC publications and specifically supplementary information. This presentation will report on the challenges of managing “Big Data” for chemists around the world and providing access to tools for structure dereplication, spectral database searching and the crowdsourcing of the worlds’ largest spectral database.RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...
RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The increasing availability of free and open access resources for scientists on the internet presents us with a revolution in data availability. The Royal Society of Chemistry hosts ChemSpider, a free access website for chemists built with the intention of building community for chemists (http://www.chemspider.com/).
ChemSpider is an aggregator of chemistry related information, at present over 20 million unique chemical entities linked out to over 300 separate data sources, ChemSpider has taken on the task of both robotically and manually curating publicly available data sources. It is also a public deposition platform where chemists can deposit their own data including novel structures, analytical data, synthesis procedures and host data associated with the growing activities associated with Open Notebook Science.
This presentation will examine chemistry on the internet, the dubious quality of what is available and how the ChemSpider crowdsourced curation platform is fast becoming one of the centralized hubs for resourcing information about chemical entities.
We will also review our efforts to provide free resources for synthesis procedures, spectral data and structure-based searching of the chemistry literature and how chemists can contribute directly to each of these projects.
Building global chemistry network at the royal society of chemistry
The Royal Society of Chemistry is building a Global Chemistry Network which will connect chemical resources and chemists across the globe in a single scientific information network dynamically updated in real time. We have been working on a number of the foundation technologies for a number of years including a structure database containing almost 30 million chemicals, a micropublishing environment, a platform for the validation and standardization of chemical structure representations and a text-mining and semantic markup platform for data enabling our published articles. Our goal is to provide seamless tools for researchers, librarians, publishers, informational technology specialists and government agencies to facilitate scientific research by providing a free flow of information. This talk will review our work to date to provide a chemistry data platform for the community and will highlight some of the challenges we face as we expand the architecture for our Global Chemistry Network platform.
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.RSC ChemSpider for students
RSC ChemSpider for studentsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation is an overview of ChemSpider delivered to a group of students at Duke University in North Carolina on September 17th 2012.RSC ChemSpider for students – The Free Chemistry Database for the Community
RSC ChemSpider for students – The Free Chemistry Database for the CommunityUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation was given at Duke University to a class of students interested in how chemical information on the internet is proliferating and is linking to enable discoverability.RSC ChemSpider for students
RSC ChemSpider for studentsUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This is a presentation I gave the the students at Duke University regarding RSC ChemSpiderMarrying ACDLabs technologies to eScience Projects at the Royal Society of C...
Marrying ACDLabs technologies to eScience Projects at the Royal Society of C...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
The Royal Society of Chemistry is one of the worlds foremost scientific societies, a primary publisher for the chemical sciences and an innovator in the domain of eScience. In order to deliver on a number of our eScience projects we utilize a number of components of Advanced Chemistry Development software including nomenclature, physchem prediction, spectroscopy tools and the ACD/Ilab web-based system. This presentation will provide an overview of a number of RSC projects where ACS/Labs software has played an important role in the delivery of the systems including ChemSpider and the National Chemical Database Service for the United Kingdom. We will also provide an overview of our vision to deliver a repository for various types of experimental chemistry data and how we foresee utilizing various prediction and validation software approaches to characterize the data as well as the potential to generate predictive models from the data. This couples directly with our intention to data enable our publication archive of over 300,000 articles extracting chemicals, reactions and analytical data from the historical records. The Benefits to Chemical Vendors of Putting their data on ChemSpider
The Benefits to Chemical Vendors of Putting their data on ChemSpiderUS Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This presentation provides an overview to chemical vendors (and to some extent to other depositors) of the value of putting their chemical compound collections online at ChemSPider. This is a no cost service for the community - no costs to the user or to the chemical vendor.Utilizing ChemSpider As A Platform For Education And Exposure Of Student Data...
Utilizing ChemSpider As A Platform For Education And Exposure Of Student Data...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
Educators and students now have access to rich internet resources of information. RSC’s ChemSpider is a community resource of structure-based chemistry delivering data including chemical compound collections, reaction synthesis procedures, physicochemical property and various forms of spectral data. ChemSpider offers the opportunity for the community to participate in populating, annotating and curating the data on ChemSpider. We believe that ChemSpider offers an opportunity for educators and students to participate in the ongoing development of a rich resource for the chemistry community. This presentation will suggest some potential uses of the ChemSpider website in terms of integrating into lesson plans. We will also outline how students can expose their structure and reaction-based research work via the ChemSpider platform for the benefit of the community and their online scientific reputation.US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmen...
US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmen...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
A presentation given at the Global Marine Summit at UNC Wilmington on October 9th 2019. The focus of the presentation was an overview of the EPA CompTox Chemicals Dashboard with a specific focus on providing access to data to chemicals such as algal toxins and mycotoxins. Similar to Teaching NMR spectroscopy using online resources from rsc (20)
ChemSpider, how a free community resource of data can support teaching NMR sp...
ChemSpider, how a free community resource of data can support teaching NMR sp...
Chem Spider Building An Online Database Of Open Spectra
Chem Spider Building An Online Database Of Open Spectra
Building a Community Resource of Open Spectral Data
Building a Community Resource of Open Spectral Data
RSC ChemSpider as an environment for teaching and sharing chemistry
RSC ChemSpider as an environment for teaching and sharing chemistry
How ACDLabs Software Tools are used by the Royal Society of Chemistry
How ACDLabs Software Tools are used by the Royal Society of Chemistry
Crawling Across the Web of Chemistry Using ChemSpider
Crawling Across the Web of Chemistry Using ChemSpider
Why Chemistry and the Web Will Benefit from a ChemSpider
Why Chemistry and the Web Will Benefit from a ChemSpider
RSC ChemSpider is the online chemistry database where community contributions...
RSC ChemSpider is the online chemistry database where community contributions...
Structure verification and elucidation using the ChemSpider database
Structure verification and elucidation using the ChemSpider database
Dealing with the complex challenge of managing diverse analytical chemistry d...
Dealing with the complex challenge of managing diverse analytical chemistry d...
RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...
RSC ChemSpider -- Managing and Integrating Chemistry on the Internet to Build...
Building global chemistry network at the royal society of chemistry
Building global chemistry network at the royal society of chemistry
RSC ChemSpider for students – The Free Chemistry Database for the Community
RSC ChemSpider for students – The Free Chemistry Database for the Community
Marrying ACDLabs technologies to eScience Projects at the Royal Society of C...
Marrying ACDLabs technologies to eScience Projects at the Royal Society of C...
The Benefits to Chemical Vendors of Putting their data on ChemSpider
The Benefits to Chemical Vendors of Putting their data on ChemSpider
Utilizing ChemSpider As A Platform For Education And Exposure Of Student Data...
Utilizing ChemSpider As A Platform For Education And Exposure Of Student Data...
US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmen...
US EPA CompTox Chemicals Dashboard Data Integration Hub to Support Environmen...
Recently uploaded
GridMate - End to end testing is a critical piece to ensure quality and avoid...
End to end testing is a critical piece to ensure quality and avoid regressions. In this session, we share our journey building an E2E testing pipeline for GridMate components (LWC and Aura) using Cypress, JSForce, FakerJS…
Uni Systems Copilot event_05062024_C.Vlachos.pdf
Unlocking Productivity: Leveraging the Potential of Copilot in Microsoft 365, a presentation by Christoforos Vlachos, Senior Solutions Manager – Modern Workplace, Uni Systems
Observability Concepts EVERY Developer Should Know -- DeveloperWeek Europe.pdf
Monitoring and observability aren’t traditionally found in software curriculums and many of us cobble this knowledge together from whatever vendor or ecosystem we were first introduced to and whatever is a part of your current company’s observability stack.
While the dev and ops silo continues to crumble….many organizations still relegate monitoring & observability as the purview of ops, infra and SRE teams. This is a mistake - achieving a highly observable system requires collaboration up and down the stack.
I, a former op, would like to extend an invitation to all application developers to join the observability party will share these foundational concepts to build on:
UiPath Test Automation using UiPath Test Suite series, part 4
Welcome to UiPath Test Automation using UiPath Test Suite series part 4. In this session, we will cover Test Manager overview along with SAP heatmap.
The UiPath Test Manager overview with SAP heatmap webinar offers a concise yet comprehensive exploration of the role of a Test Manager within SAP environments, coupled with the utilization of heatmaps for effective testing strategies.
Participants will gain insights into the responsibilities, challenges, and best practices associated with test management in SAP projects. Additionally, the webinar delves into the significance of heatmaps as a visual aid for identifying testing priorities, areas of risk, and resource allocation within SAP landscapes. Through this session, attendees can expect to enhance their understanding of test management principles while learning practical approaches to optimize testing processes in SAP environments using heatmap visualization techniques
What will you get from this session?
1. Insights into SAP testing best practices
2. Heatmap utilization for testing
3. Optimization of testing processes
4. Demo
Topics covered:
Execution from the test manager
Orchestrator execution result
Defect reporting
SAP heatmap example with demo
Speaker:
Deepak Rai, Automation Practice Lead, Boundaryless Group and UiPath MVP
Video Streaming: Then, Now, and in the Future
In his public lecture, Christian Timmerer provides insights into the fascinating history of video streaming, starting from its humble beginnings before YouTube to the groundbreaking technologies that now dominate platforms like Netflix and ORF ON. Timmerer also presents provocative contributions of his own that have significantly influenced the industry. He concludes by looking at future challenges and invites the audience to join in a discussion.
Climate Impact of Software Testing at Nordic Testing Days
My slides at Nordic Testing Days 6.6.2024
Climate impact / sustainability of software testing discussed on the talk. ICT and testing must carry their part of global responsibility to help with the climat warming. We can minimize the carbon footprint but we can also have a carbon handprint, a positive impact on the climate. Quality characteristics can be added with sustainability, and then measured continuously. Test environments can be used less, and in smaller scale and on demand. Test techniques can be used in optimizing or minimizing number of tests. Test automation can be used to speed up testing.
Elizabeth Buie - Older adults: Are we really designing for our future selves?
Elizabeth Buie - Older adults: Are we really designing for our future selves?
The Art of the Pitch: WordPress Relationships and Sales
Clients don’t know what they don’t know. What web solutions are right for them? How does WordPress come into the picture? How do you make sure you understand scope and timeline? What do you do if sometime changes?
All these questions and more will be explored as we talk about matching clients’ needs with what your agency offers without pulling teeth or pulling your hair out. Practical tips, and strategies for successful relationship building that leads to closing the deal.
LF Energy Webinar: Electrical Grid Modelling and Simulation Through PowSyBl -...
Do you want to learn how to model and simulate an electrical network from scratch in under an hour?
Then welcome to this PowSyBl workshop, hosted by Rte, the French Transmission System Operator (TSO)!
During the webinar, you will discover the PowSyBl ecosystem as well as handle and study an electrical network through an interactive Python notebook.
PowSyBl is an open source project hosted by LF Energy, which offers a comprehensive set of features for electrical grid modelling and simulation. Among other advanced features, PowSyBl provides:
- A fully editable and extendable library for grid component modelling;
- Visualization tools to display your network;
- Grid simulation tools, such as power flows, security analyses (with or without remedial actions) and sensitivity analyses;
The framework is mostly written in Java, with a Python binding so that Python developers can access PowSyBl functionalities as well.
What you will learn during the webinar:
- For beginners: discover PowSyBl's functionalities through a quick general presentation and the notebook, without needing any expert coding skills;
- For advanced developers: master the skills to efficiently apply PowSyBl functionalities to your real-world scenarios.
SAP Sapphire 2024 - ASUG301 building better apps with SAP Fiori.pdf
Building better applications for business users with SAP Fiori.
• What is SAP Fiori and why it matters to you
• How a better user experience drives measurable business benefits
• How to get started with SAP Fiori today
• How SAP Fiori elements accelerates application development
• How SAP Build Code includes SAP Fiori tools and other generative artificial intelligence capabilities
• How SAP Fiori paves the way for using AI in SAP apps
Removing Uninteresting Bytes in Software Fuzzing
Imagine a world where software fuzzing, the process of mutating bytes in test seeds to uncover hidden and erroneous program behaviors, becomes faster and more effective. A lot depends on the initial seeds, which can significantly dictate the trajectory of a fuzzing campaign, particularly in terms of how long it takes to uncover interesting behaviour in your code. We introduce DIAR, a technique designed to speedup fuzzing campaigns by pinpointing and eliminating those uninteresting bytes in the seeds. Picture this: instead of wasting valuable resources on meaningless mutations in large, bloated seeds, DIAR removes the unnecessary bytes, streamlining the entire process.
In this work, we equipped AFL, a popular fuzzer, with DIAR and examined two critical Linux libraries -- Libxml's xmllint, a tool for parsing xml documents, and Binutil's readelf, an essential debugging and security analysis command-line tool used to display detailed information about ELF (Executable and Linkable Format). Our preliminary results show that AFL+DIAR does not only discover new paths more quickly but also achieves higher coverage overall. This work thus showcases how starting with lean and optimized seeds can lead to faster, more comprehensive fuzzing campaigns -- and DIAR helps you find such seeds.
- These are slides of the talk given at IEEE International Conference on Software Testing Verification and Validation Workshop, ICSTW 2022.
Pushing the limits of ePRTC: 100ns holdover for 100 days
At WSTS 2024, Alon Stern explored the topic of parametric holdover and explained how recent research findings can be implemented in real-world PNT networks to achieve 100 nanoseconds of accuracy for up to 100 days.
A tale of scale & speed: How the US Navy is enabling software delivery from l...
Rapid and secure feature delivery is a goal across every application team and every branch of the DoD. The Navy’s DevSecOps platform, Party Barge, has achieved:
- Reduction in onboarding time from 5 weeks to 1 day
- Improved developer experience and productivity through actionable findings and reduction of false positives
- Maintenance of superior security standards and inherent policy enforcement with Authorization to Operate (ATO)
Development teams can ship efficiently and ensure applications are cyber ready for Navy Authorizing Officials (AOs). In this webinar, Sigma Defense and Anchore will give attendees a look behind the scenes and demo secure pipeline automation and security artifacts that speed up application ATO and time to production.
We will cover:
- How to remove silos in DevSecOps
- How to build efficient development pipeline roles and component templates
- How to deliver security artifacts that matter for ATO’s (SBOMs, vulnerability reports, and policy evidence)
- How to streamline operations with automated policy checks on container images
Securing your Kubernetes cluster_ a step-by-step guide to success !
Today, after several years of existence, an extremely active community and an ultra-dynamic ecosystem, Kubernetes has established itself as the de facto standard in container orchestration. Thanks to a wide range of managed services, it has never been so easy to set up a ready-to-use Kubernetes cluster.
However, this ease of use means that the subject of security in Kubernetes is often left for later, or even neglected. This exposes companies to significant risks.
In this talk, I'll show you step-by-step how to secure your Kubernetes cluster for greater peace of mind and reliability.
By Design, not by Accident - Agile Venture Bolzano 2024
As presented at the Agile Venture Bolzano, 4.06.2024
GraphSummit Singapore | Enhancing Changi Airport Group's Passenger Experience...
Dr. Sean Tan, Head of Data Science, Changi Airport Group
Discover how Changi Airport Group (CAG) leverages graph technologies and generative AI to revolutionize their search capabilities. This session delves into the unique search needs of CAG’s diverse passengers and customers, showcasing how graph data structures enhance the accuracy and relevance of AI-generated search results, mitigating the risk of “hallucinations” and improving the overall customer journey.
GraphSummit Singapore | Graphing Success: Revolutionising Organisational Stru...
Sudheer Mechineni, Head of Application Frameworks, Standard Chartered Bank
Discover how Standard Chartered Bank harnessed the power of Neo4j to transform complex data access challenges into a dynamic, scalable graph database solution. This keynote will cover their journey from initial adoption to deploying a fully automated, enterprise-grade causal cluster, highlighting key strategies for modelling organisational changes and ensuring robust disaster recovery. Learn how these innovations have not only enhanced Standard Chartered Bank’s data infrastructure but also positioned them as pioneers in the banking sector’s adoption of graph technology.
Recently uploaded (20)
GridMate - End to end testing is a critical piece to ensure quality and avoid...
GridMate - End to end testing is a critical piece to ensure quality and avoid...
Observability Concepts EVERY Developer Should Know -- DeveloperWeek Europe.pdf
Observability Concepts EVERY Developer Should Know -- DeveloperWeek Europe.pdf
UiPath Test Automation using UiPath Test Suite series, part 4
UiPath Test Automation using UiPath Test Suite series, part 4
Climate Impact of Software Testing at Nordic Testing Days
Climate Impact of Software Testing at Nordic Testing Days
Elizabeth Buie - Older adults: Are we really designing for our future selves?
Elizabeth Buie - Older adults: Are we really designing for our future selves?
The Art of the Pitch: WordPress Relationships and Sales
The Art of the Pitch: WordPress Relationships and Sales
LF Energy Webinar: Electrical Grid Modelling and Simulation Through PowSyBl -...
LF Energy Webinar: Electrical Grid Modelling and Simulation Through PowSyBl -...
SAP Sapphire 2024 - ASUG301 building better apps with SAP Fiori.pdf
SAP Sapphire 2024 - ASUG301 building better apps with SAP Fiori.pdf
FIDO Alliance Osaka Seminar: FIDO Security Aspects.pdf
FIDO Alliance Osaka Seminar: FIDO Security Aspects.pdf
Monitoring Java Application Security with JDK Tools and JFR Events
Monitoring Java Application Security with JDK Tools and JFR Events
Pushing the limits of ePRTC: 100ns holdover for 100 days
Pushing the limits of ePRTC: 100ns holdover for 100 days
A tale of scale & speed: How the US Navy is enabling software delivery from l...
A tale of scale & speed: How the US Navy is enabling software delivery from l...
Securing your Kubernetes cluster_ a step-by-step guide to success !
Securing your Kubernetes cluster_ a step-by-step guide to success !
By Design, not by Accident - Agile Venture Bolzano 2024
By Design, not by Accident - Agile Venture Bolzano 2024
GraphSummit Singapore | Enhancing Changi Airport Group's Passenger Experience...
GraphSummit Singapore | Enhancing Changi Airport Group's Passenger Experience...
GraphSummit Singapore | Graphing Success: Revolutionising Organisational Stru...
GraphSummit Singapore | Graphing Success: Revolutionising Organisational Stru...
Teaching NMR spectroscopy using online resources from rsc
- 1. Teaching NMR spectroscopy using online resources from the Royal Society of Chemistry Antony J Williams, Alexey Pshenichnov, Valery Tkachenko and Richard Oakley ACS San Diego March 2012
- 2. NMR Spectroscopy on the Internet Presentations, tutorials and guidance Tables of information Spectral data for download Assigned NMR spectra – tables NMR prediction algorithms – free and commercial RSC is working hard on Spectroscopy….
- 3. RSC Spectroscopy Resources ChemSpider for storing spectral data > 2000 spectra (www.chemspider.com) ChemSpider serving up data for the SpectralGame (www.spectralgame.com) SpectraSchool for learning about interpreting spectra. Not just NMR (http://spectraschool.rsc.org/ ) MORE planned…
- 4. ChemSpider 27 million chemicals with associated data…
- 6. ChemSpider : Spectra Linked
- 9. Sources of Spectra Sourced from online sources with permission Private collections The MAJORITY deposited by ChemSpider users
- 10. Spectral Uploading Locate the structure of interest and deposit spectrum
- 11. Spectral Uploading Various types of NMR spectra supported
- 12. Regular Updates
- 13. Multiple Spectra for One Structure
- 14. ChemSpider ID 24528095 H1 NMR
- 15. ChemSpider ID 24528095 C13 NMR
- 16. ChemSpider ID 24528095 HHCOSY
- 17. ChemSpider ID 24528095 HSQC
- 18. ChemSpider ID 24528095 HMBC
- 19. Full C13 assignment uploaded
- 21. Embedding Data
- 23. Learn Chemistry Wiki Substances
- 24. Learn Chemistry Wiki Substances
- 25. Learn Chemistry Wiki Substances
- 26. Learn Chemistry Wiki Substances
- 27. Learn Chemistry Wiki Substances
- 29. Learn Chemistry Wiki Substances
- 30. Where do data come from? ChemSpider users deposit data Some contributions from NIST Chemical vendors are starting to provide data. Synthonix are one of our major contributors (www.synthonix.com)
- 31. Web Services
- 33. Spectral Game
- 35. SpectralGame in the hand
- 36. ChemDoodle Web Components An open-source and free HTML5 toolkit. For desktop and mobile browsers.
- 39. SpectraSchool
- 40. SpectraSchool
- 43. Identify Mode
- 46. Spectroscopy in a Suitcase
- 47. Invitations Spectral data are welcomed from associated syntheses, lab experiments etc Upload structures, spectra, analyses etc to ChemSpider to share with the community Use www.SpectralGame.com and encourage your students
- 48. Coming Soon Storage and display of ASSIGNED spectra
- 49. Acknowledgments Alexey Pshenichnov, University of Leicester and Richard Oakley – SpectraSchool Aileen Day and Martin Walker – Learn Chemistry Wiki Jean-Claude Bradley, Andrew Lang, Robert Lancashire, Kevin Thiesen (ChemDoodle) – SpectralGame Gary Allred and Chi Wang – Synthonix Data Ryan Sasaki, Sergey Golotvin, Pranas Japertas ACD/Labs –Bulk data processing and Display Widget Depositors of data – there are many!
- 50. Thank you Email: williamsa@rsc.org Twitter: ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams