Category Archives: nmr

Open NMR calculations: intermediate conclusions

Posted on October 27, 2007 by pm286

Over the last 1-2 weeks Nick Day has been calculating NMR spectra and comparing the results with experiment. As there appears to be considerable interest we have agreed to make our conclusions Open on an almost daily basis. These lead … Continue reading →

Posted in nmr, open issues, open notebook science | 2 Comments

Open Notebook : more ideas

Posted on October 26, 2007 by pm286

Cameron Neylon has made a very useful comment on the Open Notebook philosophy which I can go along with: Cameron Neylon Says: October 26th, 2007 at 8:51 am eI’ve come in a bit late on this. I am with Jean-Claude … Continue reading →

Posted in nmr, open issues, open notebook science | 2 Comments

Computational NMR: treatment of outliers, we need your help

Posted on October 26, 2007 by pm286

We have posted an number of cases where the calculated NMR shifts do not agree with the observed ones, and also indicated over 25 possible reasons for this – some due to errors or features in the experiment, some in … Continue reading →

Posted in nmr, open notebook science | 4 Comments

Computational NMR : more outliers

Posted on October 25, 2007 by pm286

Here is a very common deviation from linearity, which I believe we can deal with. We believewe understand why, but would welcome confirmation (or dissension). And more important is whether we are allowed to do anything about it: Ypu can … Continue reading →

Posted in nmr, open notebook science | 5 Comments

Open Notebook – reflections and conclusion

Posted on October 25, 2007 by pm286

Jean-Claude and Bill are right to point out that in the last week it has been inappropriate to use the term “Open Notebook Science” and I shall no longer use it in conjunction with the NMR work that Nick, Henry, … Continue reading →

Posted in nmr, open notebook science, Uncategorized | 5 Comments

Open(?) Notebook NMR – is it really Open Notebook?

Posted on October 25, 2007 by pm286

Jean-Claude Bradley Says: October 25th, 2007 at 2:15 pm eConcerning your comment: We have so far shared every piece of data and metadata that we feel is fit to publish. Open does not mean “immediate”. True that “open” does not … Continue reading →

Posted in nmr, open notebook science | 4 Comments

Open Notebook NMR – another outlier

Posted on October 25, 2007 by pm286

Here is another unexplained outlier in the first 100 entries. We’d be very grateful if anyone could confirm that it is in error (probably requires reading the original paper). nmrshiftdb2562-1 (solvent: chloroform) most of the outliers can be explained by … Continue reading →

Posted in data, nmr, open notebook science | 3 Comments

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 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