Monthly Archives: October 2007

Dissemination of CrystalEye

There has been considerable interest in having access to the bulk knowledgebase of CrystalEye - WWMM which contains primary data for over 100,000 crystal structures  and probably over 1 million copies of fragments derived from those. We are obviously excited … Continue reading

Posted in crystaleye, data | 2 Comments

We agree the structure is wrong!

Nick Day's procedure has generated the agreement - and disagreement - between observed and calculated NMR shifts. In my post Open Notebook NMR - the good and the ugly I highlighted one of the worst disagreements. I hesitated to say … Continue reading

Posted in nmr, open issues | 3 Comments

ATOMic crystals

How do we disseminate our CrystalEye data? If we use one large file, even zipped, it will run into gigabytes. Also it can't easily be updated.  Jim Downing has started to set up AtomPP feeds for disseminating  it. Geoff Hutchison … Continue reading

Posted in crystaleye, data, semanticWeb | 7 Comments

Open NMR publication: possible ways forward

Wolfgang Robien has posted some valuable comments and I think this gives us a positive way forward. I won't comment line by line but refer you to the links. For background Wolfgang suggest that I have a religious take on … Continue reading

Posted in data, nmr, open issues | 3 Comments

WWMM: The World Wide Molecular Matrix

Since I have been asked to talk about the WWMM here's a bit of background... When the UK e-Science project started (2001) we put in a proposal for a new vision of shared chemistry - the World Wide Molecular Matrix. … Continue reading

Posted in "virtual communities", cyberscience, data | Leave a comment

COST D37 Meeting in Rome

Tomorrow Andrew Walkingshaw and I will be off to Rome for the COST D37 Working Group. From the site: What is COST? COST is one of the longest-running instruments supporting co-operation among scientists and researchers across Europe. COST now has … Continue reading

Posted in chemistry, data, XML | 2 Comments

Anyone for crystal mashups?

From the blogosphere through Bora: Liz Allen posted this on the Wall of the PLoS Facebook group yesterday: Here's a fun Friday activity for all of you who like to track the stats of the inevitable rise and world domination … Continue reading

Posted in "virtual communities", open issues, semanticWeb | 7 Comments

Open NMR: contributions from the community about outliers and assignments

We are delighted at the practical and helpful  contributions from members of the community in helping to understand or correct outliers in the data set we are using. This is exactly what we hoped would happen at the start of … Continue reading

Posted in nmr, open issues, open notebook science | 1 Comment

Open NMR calculations: intermediate conclusions (comments)

I posted our intermediate conclusions on Nick Day's computational NMR project, and have received two lengthy comments. I try to answer all comments, though as Peter Suber says in his interview sometimes comments lead to discourses of indefinite length. I … Continue reading

Posted in nmr, open issues, open notebook science | 4 Comments

Open NMR calculations: intermediate conclusions

Over the last 1-2 weeks Nick Day has been calculating NMR spectra and comparing the results with experiment. As there appears to be considerable interest we have agreed to make our conclusions Open on an almost daily basis. These lead … Continue reading

Posted in nmr, open issues, open notebook science | 2 Comments