Author Archives: pm286

Open Notebook NMR – motivations and confusions

Posted on October 24, 2007 by pm286

I have been pleased by the interest in Open Notebook NMR but the current discussions have widened far too useful to be useful, so I want to be absolutely clear what the project and its limits are. This is a … Continue reading →

Posted in nmr, open notebook science | 11 Comments

Open Notebook NMR – technical update

Posted on October 24, 2007 by pm286

Two useful contributions: Henry flagged up the importance of spin-orbit coupling before we started the calculations. He writes: the effects can be calculated, and are somewhat basis set dependent.  For our basis, Br should be corrected by  -12 ppm (and … Continue reading →

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Open Knowledge Foundation

Posted on October 24, 2007 by pm286

3 Years ago Rufus Pollock met up with me in Cambridge – I think in conjunction with concern over European legislation on copyright. He told me that he was starting “knowledge forge” – a similar approach to sourceforge, but for … Continue reading →

Posted in data, open issues | Leave a comment

Open Notebook NMR – variance is both experimental and theoretical

Posted on October 24, 2007 by pm286

When making claims in foo-metrics and foo-informatics it is essential to have access to the data and the algorithms used. That’s why, for example, Peter Corbett and Sciborg colleagues are so careful in constructing their corpus. In developing our Open … Continue reading →

Posted in Uncategorized | 1 Comment

Well Done OA

Posted on October 24, 2007 by pm286

Peter Suber’s latest post needs no comment: OA mandate at NIH passes the Senate Tonight the Senate passed the Labor-HHS appropriations bill containing the provision to mandate OA at the NIH.  More, the vote was a veto-proof 75-19. Comments Neither … Continue reading →

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Open Notebook NMR – the good and the ugly

Posted on October 24, 2007 by pm286

We’ve started going through the structures in serial order. Here are two in the first 4 I looked at. One shows near perfect agreement, the other is frankly awful. Here’ s the link to NMRShiftDB: nmrshiftdb2470-1 (solvent: chloroform) You can … Continue reading →

Posted in nmr, open issues, open notebook science | 6 Comments

Open Notebook NMR: Commercial re-use of data?

Posted on October 23, 2007 by pm286

Antony Williams of Chemspider has offered to participate in our Open Notebook NMR experiment. Now this offer has been joined by ACDLabs – I am not sure of the formal relation between the companies but they have clear common interests. … Continue reading →

Posted in nmr, open issues, open notebook science | 8 Comments

Open Notebook NMR – interesting outlier(s)

Posted on October 23, 2007 by pm286

Here is an interesting outlier which caught me out, until Christoph explained it. Here are two spectra. They are both from the same source: (There are 3 peaks – note the disagreement) Also 3 peaks. Here is the metadata for … Continue reading →

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Open Notebook NMR – Outliers

Posted on October 23, 2007 by pm286

Egon asks: Egon Willighagen Says: October 23rd, 2007 at 4:00 pm eWhere in which wiki can I find the outliers? That would allows people to indicate problems, and possible annotate existing publications with ratings (”this article has a incorrectly assigned … Continue reading →

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Open Notebook NMR : the act of discovery

Posted on October 23, 2007 by pm286

Things are happening so fast on the Open Notebook NMR project that we need to take stock. Here’s today’s developments: Nick Day is working round the clock to manage the data and create the plots. He has a thesis to … Continue reading →

Posted in data, nmr, open notebook science | 1 Comment