Category Archives: nmr

funding models for software, OSCAR meets OMII

Posted on May 16, 2009 by pm286

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

Posted on April 6, 2009 by pm286

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 →

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

librarians of the future – Christine and Kimberley

Posted on April 3, 2009 by pm286

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

OREChem

Posted on March 27, 2009 by pm286

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 →

Posted in "virtual communities", nmr, open notebook science, Uncategorized | Tagged , , , | Leave a comment

SPECTRa tools released

Posted on November 30, 2007 by pm286

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?

Posted on November 24, 2007 by pm286

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

Posted on November 24, 2007 by pm286

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 →

Posted in nmr, oscar | Leave a comment

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 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 NMR: Nick Day's "final" results

Posted on November 7, 2007 by pm286

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