feeding and consuming data to support open notebook science via the chem spider platform
DESCRIPTION
We are all benefiting from a shift towards openness fed by Open Source, Open Standards, Open Data and Open Access. Open Notebook Science is likely the scientific revolution of the near term. As more scientists become comfortable with the concepts of openly sharing their experiments and data, often in near real time, we are seeing a shift to significant increases in the availability of new data that does not have to be extracted from publications but is available as data feeds that can be delivered to the community. This presentation will provide an overview of how the ChemSpider database from the RSC supports Open Notebook Science using programmatic access to both data and services and how ChemSpider ingests data feeds to mesh together with our existing database of over 27 million chemical compounds.TRANSCRIPT
Feeding and consuming data to support Open Notebook Science via
the ChemSpider Platform
Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko
ACS Philadelphia August 2012
Setting the Stage
Chemists want access to tools and data
The more capabilities the better The more data the better And give us an API with thathellip And it should be freehellip And constantly updatedhellip And all data should be Openhellip And make it fully Open Sourcehellip And it needs to be on my mobilehellip
Setting the Stage
Chemists have access to tools and data
The more capabilities the better ndash wersquoll see The more data the better ndash changing daily And give us an API with thathellip - not just one And it should be freehellip - sure And constantly updatedhellip - indeedplease help And all data should be Openhellip- licensing And make it fully Open Sourcehellip - kinda sorta And it needs to be on my mobilehellip - sure
Welcome to ChemSpider
5 years 28 million chemicals linking 400 data sources and growing daily
Hosted by the Royal Society of Chemistry An important part of our long term strategic vision
Free to access With lotsmostall () of the functionality
necessary to support chemists and Open Notebook Sciencehellip
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Setting the Stage
Chemists want access to tools and data
The more capabilities the better The more data the better And give us an API with thathellip And it should be freehellip And constantly updatedhellip And all data should be Openhellip And make it fully Open Sourcehellip And it needs to be on my mobilehellip
Setting the Stage
Chemists have access to tools and data
The more capabilities the better ndash wersquoll see The more data the better ndash changing daily And give us an API with thathellip - not just one And it should be freehellip - sure And constantly updatedhellip - indeedplease help And all data should be Openhellip- licensing And make it fully Open Sourcehellip - kinda sorta And it needs to be on my mobilehellip - sure
Welcome to ChemSpider
5 years 28 million chemicals linking 400 data sources and growing daily
Hosted by the Royal Society of Chemistry An important part of our long term strategic vision
Free to access With lotsmostall () of the functionality
necessary to support chemists and Open Notebook Sciencehellip
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Setting the Stage
Chemists have access to tools and data
The more capabilities the better ndash wersquoll see The more data the better ndash changing daily And give us an API with thathellip - not just one And it should be freehellip - sure And constantly updatedhellip - indeedplease help And all data should be Openhellip- licensing And make it fully Open Sourcehellip - kinda sorta And it needs to be on my mobilehellip - sure
Welcome to ChemSpider
5 years 28 million chemicals linking 400 data sources and growing daily
Hosted by the Royal Society of Chemistry An important part of our long term strategic vision
Free to access With lotsmostall () of the functionality
necessary to support chemists and Open Notebook Sciencehellip
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Welcome to ChemSpider
5 years 28 million chemicals linking 400 data sources and growing daily
Hosted by the Royal Society of Chemistry An important part of our long term strategic vision
Free to access With lotsmostall () of the functionality
necessary to support chemists and Open Notebook Sciencehellip
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider LINKING OUT
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Why Use ChemSpider
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
What about Syntheses
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
ChemSpider SyntheticPages
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Work in Progress ndash 300k Reactions
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Storing ONS Reactions
Working with JC Bradley to host ONS reactions Linking directly back to ONS reactions
What if the links decay Host all related ONS data ndash benefits of Openness Future applications for RInChIs
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
What we have been asked for
ldquoAllow us to grab datardquo ldquoLet us linkrdquo ldquoGive us web services to integraterdquo ldquoCan we store our data with yourdquo ldquoCan you give us predictions to validate datardquo
ldquoCan you build us an ELNrdquo
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Simple Linking to ChemSpider
Link using ChemSpiderID httpwwwchemspidercom1234567
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
ChemSpider IDs Proliferating Now
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Simple Querying Example
httpwwwchemspidercomSearchaspxq=InChIKey=XXOCZVUEGOHXDC-XMMPIXPASA-N
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Or InChI or SMILES
httpwwwchemspidercomSearchaspxq=InChI=1SC27H20ClFN2O3c28-19-10-8-16(9-11-19)25(32)23-24(17-4-3-5-20(29)14-17)31(27(34)26(23)33)13-12-18-15-30-22-7-2-1-6-21(18)22h1-1114-15243032H12-13H2t24-m1s1
httpwwwchemspidercomSearchaspxq=Clc1ccc(cc1)C(O)=C3C(=O)C(=O)N([CH]3c2cccc(F)c2)CCc5c4ccccc4nc5
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Better to provide APIshellip
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Various Flavors of API
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Various Flavors of API
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
MANY Web Services for integration
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Feeding ONS Data into ChemSpider
ONS data can be deposited into ChemSpider and linked out to the ONS pages
Simply deposit structure(s) and links
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Feeding ONS Data into ChemSpider
ONS Solubility Challenge
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Feeding ONS Data into ChemSpider
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
So isnrsquot ONS all about ELNs
Open Notebook Science is about Making records of research publicly available
online as it is recorded
ONS is enabled by software tools and platforms Keep the notebook of the researcher online
with all raw and processed data as it is generated (close to or near real time)
Notebooks as Wikis Commercial or Free ELNs published to the web (choose publicprivate ndash what data to expose)
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Feeding ELN Data into ChemSpider
Integrate e-Notebooks into ChemSpider
IDBS e-Workbook plug-in allows direct deposition of chemical structures
Can be extended to more ELN content Spectra Reactions Properties etc
Integration Video httptinyurlcom9xnprqr
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Feeding ELN Data into ChemSpider
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
How much data is lost
How many reactions in a thesis never get published
How many spectra of common materials could be shared
How many properties are measured and lost What stands in the way of sharing
Is it technology Permissions ldquoThe Bossrdquo Licensing
And yes ndash there are data quality issues but there is algorithmic checking and data curation to help
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
What could the future look like
ldquoPublicly fundedrdquo research data flows onto the web Licensing is clear and NOT a challenge Machines are picking up data and depositing
EXAMPLE project ndash Any interest Put your spectrastructure in folders (Dropbox) ChemSpider robot scoops processes and
deposits ndash opportunity with JC Bradley While processing also predicts spectra and
compares for validation
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Leaving the Stage
Chemists have access to tools and data
The more capabilities the better ndash whatrsquos missing The more data the better ndash anyone want to share And give us an API with thathellip - ask us for help And it should be freehellip - it is And constantly updatedhellip - help annotatecurate And all data should be Openhellip- licensing And make it fully Open Sourcehellip - book chapter And it needs to be on my mobilehellip - it is
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
ChemSpider Mobile
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
New URLs to try out
ChemSpider Reactions wwwchemspidercomreactions
ChemSpider Validation and Standardization Platform wwwchemspidercomcvsp
ChemSpider Google wwwchemspidercomgoogle
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
ChemSpider Google
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
ChemSpider Google
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Acknowledgments
RSC Cheminformatics team JC Bradleyrsquos lab Daniel Lowe ndash reactions Commercial Software ndash GGA Software
ACDLabs OpenEye Open Source Components
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-
Thank you
Email williamsarscorg Blog wwwchemconnectorcom SLIDES wwwslidesharenetAntonyWilliams
- Feeding and consuming data to support Open Notebook Science via the ChemSpider Platform Antony Williams Jean-Claude Bradley Andrew Lang and Valery Tkachenko ACS Philadelphia August 2012
- Setting the Stage
- Slide 3
- Welcome to ChemSpider
- Why Use ChemSpider
- Slide 6
- Slide 7
- Slide 8
- Why Use ChemSpider LINKING OUT
- Slide 10
- Why Use ChemSpider
- Slide 12
- Slide 13
- Slide 14
- What about Syntheses
- ChemSpider SyntheticPages
- Work in Progress ndash 300k Reactions
- Storing ONS Reactions
- What we have been asked for
- Slide 20
- Simple Linking to ChemSpider
- ChemSpider IDs Proliferating Now
- Simple Querying Example
- Or InChI or SMILES
- Better to provide APIshellip
- Various Flavors of API
- Slide 27
- MANY Web Services for integration
- Feeding ONS Data into ChemSpider
- PowerPoint Presentation
- Slide 31
- Slide 32
- So isnrsquot ONS all about ELNs
- Feeding ELN Data into ChemSpider
- Slide 35
- How much data is lost
- What could the future look like
- Leaving the Stage
- ChemSpider Mobile
- New URLs to try out
- ChemSpider Google
- Slide 42
- Acknowledgments
- Slide 44
-