Category Archives: nmr

funding models for software, OSCAR meets OMII

In a previous post I introduced our chemical natural language tools OSCAR and OPSIN. They are widely used, but in academia there is a general problem – there isn’t a simple way to finance the continued development and maintenance of … Continue reading

Posted in "virtual communities", nmr, open notebook science, Uncategorized, XML | 2 Comments

Software patents again… Oh dear

The price of freedom is eternal vigilance and the hydras have many heads. Just when you think PRISM is decapitated up pops Conyers and now the good old European Patents directive is still alive. Please kill it… The great thing … Continue reading

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librarians of the future – Christine and Kimberley

It was great to meet up again with Christine Borgman from UCLA at the Microsoft meeting. Christine and I have much in common about what needs to be done for digital scholarship. Christine runs a Masters (I think) in LIS … Continue reading

Posted in "virtual communities", nmr, Uncategorized | 1 Comment


I will start to widen out from the library of the future  and bring in chemistry and eScience. Librarians should not switch off as the topics are very relevant. Several in our group are off to Redmond – to two … Continue reading

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SPECTRa tools released

The SPECTRa tools allow chemists (perhaps group or departmental analytical spectroscopy groups) to submit their data (spectra, crystal structures, compchem) to a repository. From Jim Downing SPECTRa released Now that a number of niggling bugs have been ironed out, we’ve … Continue reading

Posted in crystaleye, nmr, open issues | Leave a comment

NMR Challenge: what can a machine deduce from a thesis?

One of the ways of extracting chemical structures from the literature is to use the NMR to constrain the possibilities. So, to give you an amusement for the weekend, here are some problems. I have a thesis (which I’m not … Continue reading

Posted in fun, nmr, open issues | 6 Comments

How OSCAR interprets text and data

I recently posted ( Open NMR and OSCAR toolchains ) about how OSCAR can extract data from chemical articles, and in particular chemical theses. Wolfgang Robien points out November 24th, 2007 at 11:03 am e I think, no, I am … Continue reading

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Open NMR and OSCAR toolchains

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 NMR: update

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 NMR: Nick Day's "final" results

Nick has more-or-less finished the computational NMR work on compounds from NMRShiftDB and we are exposing as much of the work as technically possible. Here is his interim report, some of which I trailed yesterday. The theoretical calculation (rmpw1pw91/6-31g(d,p)) involves: … Continue reading

Posted in nmr, open issues | 16 Comments