Category Archives: data

Open means Libre

Posted on November 23, 2007 by pm286

In recent posts (e.g. Open Data – preservation) I have continued to raise the problem that “Open” should not just mean free of charge nbut also free to use. (Peter Suber calls these price and permission barriers).   So I am … Continue reading →

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Cameron's Open proposal

Posted on November 23, 2007 by pm286

In the last two days Cameron Neylon has posted an idea for Open Science and got a lot of interest, see: e-science for open science – an EPSRC research network proposal and Follow on to network proposal. The idea is … Continue reading →

Posted in "virtual communities", data, open issues, open notebook science | 3 Comments

Open NMR and OSCAR toolchains

Posted on November 22, 2007 by pm286

I am currently refactoring Nick Day’s code that has supported “NMREye” – the collection of Open experiments and Data that he has generated as part of his thesis and have been trailed on this blog ( View post). One intention … Continue reading →

Posted in data, nmr, open issues, oscar | 2 Comments

Open Data – preservation

Posted on November 19, 2007 by pm286

An interchange with a correspondent… You [PMR] said in your Blog: It is critical to distinguish between “Free” and Open. “Free”, in this context, simply means that the provider has mounted the data (not necessarily the whole data) on a … Continue reading →

Posted in data, open issues | 1 Comment

Open Data – 2

Posted on November 19, 2007 by pm286

I posted receently about the problems of describing Open Data -how strict should we be about boundaries? Peter Suber has replied What counts as open data?, Klaus Graf has also given an important emphasis on archiving in a comment to … Continue reading →

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Liz Lyon on Open Science

Posted on November 18, 2007 by pm286

We’ve worked closelyn with Liz Lyon for some time – an advisory role on SPECTRa and now we are partners in the eCrystals Program. She’s posted an impressive set of slides on hundreds of things happening in the data- and … Continue reading →

Posted in data, semanticWeb | 1 Comment

Open Data

Posted on November 17, 2007 by pm286

There are several reasons why I’m currently thinking about Open Data (see Open Data at WP for some collected wisdom and links). We’re currently collecting more chemistry data that we intend to make Openly available (see CrystalEyeknowledge base as an … Continue reading →

Posted in data, open issues | 2 Comments

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 →

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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 →

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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 →

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