Archive for the ‘ChemSpider Services’ Category

Open innovation and chemistry data management contributions from the Royal Society of Chemistry resulting from the Open PHACTS project at #ACSsanfran   Leave a comment

This is my presentation on Thursday 14th August at the ACS Meeting in San Francisco Open innovation and chemistry data management contributions from the Royal Society of Chemistry resulting from the Open PHACTS project The Royal Society of Chemistry was pleased to contribute to the Open PHACTS project, a 3 year project funded by the […]

The Importance of the InChI Identifier as a Foundation Technology for eScience Platforms at the Royal Society of Chemistry   Leave a comment

This is a presentation I gave today at Bio-IT 2014 here in Boston. I was in the company of a number of my favorite people to be o the agenda with… Steve Heller, Steve Boyer, Evan Bolton and Chris Southan. The Importance of the InChI Identifier as a Foundation Technology for eScience Platforms at the […]

Presentation at the 2014 Allen Press Emerging Trends in Scholarly Publishin Seminar   Leave a comment

Today I gave a presentation at the 2014 Allen Press Emerging Trends in Scholarly Publishing™ Seminar here in Washington DC. Over coffee I had very positive feedback about what we are doing at RSC and various comments about “real science exposed by a publisher”. The abstract and Slideshare presentation are below. The Application of Text […]

Data enhancing the Royal Society of Chemistry publication archive   Leave a comment

This is a presentation I gave at the ACS Dallas meeting on March 19th 2014 Data enhancing the Royal Society of Chemistry publication archive The Royal Society of Chemistry has an archive of hundreds of thousands of published articles containing various types of chemistry related data – compounds, reactions, property data, spectral data etc. RSC […]

The UK National Chemical Database Service as an integration of commercial and public chemistry services to support chemists in the United Kingdom   Leave a comment

This is a presentation I gave at the ACS National Meeting in Dallas on Wednesday 19th March 2014 The UK National Chemical Database Service – an integration of commercial and public chemistry services to support chemists in the United Kingdom At a time when the data explosion has simply been redefined as “Big”, the hurdles […]

Navigating scientific resources using wiki based resources   Leave a comment

Presentation given at ACS New Orleans Spring Meeting There is an overwhelming number of new resources for chemistry that would likely benefit both librarians and students in terms of improving access to data and information. While commercial solutions provided by an institution may be the primary resources there is now an enormous range of online […]

The great promise of navigating the internet using InChIs   Leave a comment

This is my presentation at the InChI Symposium today: The great promise of navigating the internet using InChIs The InChI, the International Chemical Identifier, has been the basis of both indexing and deduplication of the ChemSpider database since the inception of the platform. When the InChI was adopted we envisaged a future whereby the identifier […]

An InChIkey Collision is Discovered and NOT Based on Stereochemistry   13 comments

InChI Strings and InChIKeys are very much the backbone of ChemSpider and have quickly become a way by which online databases are being connected online. The InChIKey is a hash of the InChiString and when the hash was adopted it was suggested that the likelihood that there would be a collision was very small, the […]

The Benefits to Depositors of Putting Data on ChemSpider   Leave a comment

We’ve just deposited our ChemSpider structure collection onto PubChem. It amounted to just shy of 18 million compounds. We set a target of 20 million compounds in our database by end of year (and we were actually there until we ran an enormous deduplication process..the deduplicated dataset is yet to be updated to the database […]

Posted December 5, 2007 by tony in ChemSpider Services, Community Building

Taverna Workflows Hook-up to ChemSpider Services for Metabolomics   Leave a comment

Yesterday I announced the availability of the MassSpec web services for ChemSpider and, less than 24 hours later, I am happy to announce that it is already integrated. Egon Willighagen, one of the members of our Advisory Group, has already reported on his integration to ChemSpider with the intention of speeding up metabolomics analysis. He […]

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