Author Archives: pm286

Repository depositions – what scales? A simple idea

Posted on November 13, 2007 by pm286

One of the problems of repositories at present is that everything is new. And much of it is complex. And some changes rapidly. So here is a simple idea, motivated by Dorothea’s reply to a post of mine… Dorothea Salo … Continue reading →

Posted in open issues, repositories | 3 Comments

Can I reposit my article?

Posted on November 12, 2007 by pm286

Having re-explored the access to articles in the Journal Of Molecular Modeling I thought I would see if I am allowed to reposit my article in the Cambridge DSpace. So while the sun is shining here’s a small pictorial journey… … Continue reading →

Posted in open issues, repositories | 2 Comments

Green Gold Hybrid

Posted on November 11, 2007 by pm286

Peter Suber reports Jan Velterop’s comments on the Green version of Open Access: More on JAM about the NIH policy (Jan Velterop, JAM tomorrow) The Parachute, November 9, 2007: JV: Applied to OA, ‘green’ and ‘gold’ are qualifiers of a … Continue reading →

Posted in open issues | 2 Comments

Using our own repository

Posted on November 11, 2007 by pm286

Elin Stangeland from our Institutional Repository will be talking to us (my Unilever Centre colleagues) tomorrow on how to use it. Jim and I have seen her draft talk, but I’ll keep it a surprise till afterwards. I still think … Continue reading →

Posted in repositories | 1 Comment

Open NMR: update

Posted on November 11, 2007 by pm286

I am very grateful to hko and Wolfgang Robien for their continued analysis of the results of Nick Day’s automated calculation of NMR chemical shifts, using the GIAO approach (parameterized by Henry Rzepa). The discussion has shown that some structures … Continue reading →

Posted in data, nmr | Leave a comment

Open science: competitions increase the quality of scientific prediction

Posted on November 11, 2007 by pm286

I previous posts and comments we have been discussing the value of certain predictive methods for NMR chemical shifts. In the next post I am going to make a proposal for an objective process which I hope will help take … Continue reading →

Posted in data | Leave a comment

Open Data for common molecules?

Posted on November 10, 2007 by pm286

Yesterday I needed the measured (i.e. not predicted) mass density for 2-bromo-propanoyl-bromide (CH3-CH(Br)C(=O)Br). This is a moderately common reagent and so I went to look for it on the Web – ultimately finding it on several sites. The value is … Continue reading →

Posted in data, open issues | Leave a comment

Using Connotea as a community annotator for CrystalEye

Posted on November 9, 2007 by pm286

Quite by chance I met up in the bar yesterday evening with Ian Mulvany (see Nature Network entry) from Nature Publishing Group. Our group had been talking about how we could annotate structures in CrystalEye, the crystallographic knowledgebase that Nick … Continue reading →

Posted in "virtual communities", Uncategorized | Leave a comment

I have to eat Peter Sefton's dogfood

Posted on November 9, 2007 by pm286

I have moaned publicly about how difficult I find it to author technical chunks of material in my blog (maths, computer code, chemistry). Yesterday I responded to Peter Sefton’s post about his editor ICE by saying it was a Good … Continue reading →

Posted in XML | Leave a comment

Breaking the ICE

Posted on November 9, 2007 by pm286

Peter Sefton at University of Southern Queensland (USQ) has developed a well-thought-out and engineered system for authoring semantic documents.  We talked earlier this year at ETD2007 (blogged). Now he writes about how to get it adopted: Breaking the ICE Over … Continue reading →

Posted in Uncategorized | 1 Comment