Category Archives: data

Give Us the Data Raw, and Give it to Us Now

Posted on November 8, 2007 by pm286

Rufus Pollock (OKFN) expresses a common sentiment Give Us the Data Raw, and Give it to Us Now One thing I find remarkable about many data projects is how much effort goes into developing a shiny front-end for the material. … Continue reading →

Posted in data, open issues | 5 Comments

Open Data and Moral Rights

Posted on November 8, 2007 by pm286

Kaitlin Thaney, Project Manager, Science Commons pointed me to her colleague’s post on moral rights. “Our legal counsel, Thinh Nguyen has just posted a bit on the relationship between and issues regarding CC licenses, OA and moral rights. Worth a … Continue reading →

Posted in data, open issues | Leave a comment

Theses: why do we force graduate students to corrupt crystallographic information?

Posted on November 3, 2007 by pm286

In our SPECTRa-T project we are exploring how we can extract data and metadata from chemistry theses. Almost all these documents are now born-digital, i.e. written in a wordprocessor such as Word or TeX rather than being typed on carbon … Continue reading →

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Joe Townsend's PhD and data-driven science

Posted on November 1, 2007 by pm286

Joe was examined yesterday by Martin Dove (Cambridge) and Henry Rzepa – of course nothing is official but he was given the indication “minor corrections”. So I will congratulate Joe on having to make corrections. I won’t put words into … Continue reading →

Posted in crystaleye, data, nmr | Leave a comment

Dissemination of CrystalEye

Posted on October 31, 2007 by pm286

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

ATOMic crystals

Posted on October 30, 2007 by pm286

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

Posted on October 28, 2007 by pm286

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

Posted on October 27, 2007 by pm286

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

Posted on October 27, 2007 by pm286

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

Joe Townsend: textual and crystallographic eScience

Posted on October 27, 2007 by pm286

Joe Townsend has worked with our group for ca. 6 years. As an undergraduate he worked as a summer student and was one of the first co-authors of OSCAR. He’s submitted his thesis and is being examined on Wednesday. His … Continue reading →

Posted in data, open notebook science | Leave a comment