Author Archives: pm286

Open NMR: contributions from the community about outliers and assignments

Posted on October 27, 2007 by pm286

We are delighted at the practical and helpful  contributions from members of the community in helping to understand or correct outliers in the data set we are using. This is exactly what we hoped would happen at the start of … Continue reading →

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

Open NMR calculations: intermediate conclusions (comments)

Posted on October 27, 2007 by pm286

I posted our intermediate conclusions on Nick Day’s computational NMR project, and have received two lengthy comments. I try to answer all comments, though as Peter Suber says in his interview sometimes comments lead to discourses of indefinite length. I … Continue reading →

Posted in nmr, open issues, open notebook science | 4 Comments

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

Joe Townsend: textual and crystallographic eScience

Posted on October 27, 2007 by pm286

Joe Townsend has worked with our group for ca. 6 years. As an undergraduate he worked as a summer student and was one of the first co-authors of OSCAR. He’s submitted his thesis and is being examined on Wednesday. His … Continue reading →

Posted in data, open notebook science | Leave a comment

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