Category Archives: nmr

Open NMR: Nick Day's misassignment detector plot

Posted on November 6, 2007 by pm286

It has become clear that a number of structures in the NMRShiftDB data set probably have misassigned peaks. A very common situation is where two peaks are misassigned to a pair of atoms (i.e. peakA is assigned to atomA and … Continue reading →

Posted in nmr | 1 Comment

Open NMR: Update

Posted on November 6, 2007 by pm286

Prompted by an enquiry today [below] it’s a good time to update about the project. I haven’t talked to Nick today but he mailed earlier and I’ll quote from his mail, which we hope to post in full when we … Continue reading →

Posted in nmr, open issues | 2 Comments

Open NMR: How good is the prediction?

Posted on November 5, 2007 by pm286

Egon asks about the quality of the prediction: Egon Willighagen Says: November 5th, 2007 at 5:58 pm e Peter/Henry, I was wondering about the carbon shifts for atoms in an aromatic ring? Can the QM method you are using work … Continue reading →

Posted in nmr | 3 Comments

Open NMR: what metadata do we want?

Posted on November 2, 2007 by pm286

One of the reasons that CrystalEye works is that the metadata contributed by the authors (and required by the publishers, through IUCr) is superb. Is there general agreement about what metadata should be captured for NMR spectra or shifts? The … Continue reading →

Posted in nmr, open issues | 5 Comments

Open NMR: update and requests for input

Posted on November 2, 2007 by pm286

The NMR project that Nick Day has been working on for the last month has run its course. We said that it would finish at the end of October so as not to prolong Nick’s writing up. Like all research … Continue reading →

Posted in nmr, open issues | 1 Comment

Joe Townsend's PhD and data-driven science

Posted on November 1, 2007 by pm286

Joe was examined yesterday by Martin Dove (Cambridge) and Henry Rzepa – of course nothing is official but he was given the indication “minor corrections”. So I will congratulate Joe on having to make corrections. I won’t put words into … Continue reading →

Posted in crystaleye, data, nmr | Leave a comment

We agree the structure is wrong!

Posted on October 30, 2007 by pm286

Nick Day’s procedure has generated the agreement – and disagreement – between observed and calculated NMR shifts. In my post Open Notebook NMR – the good and the ugly I highlighted one of the worst disagreements. I hesitated to say … Continue reading →

Posted in nmr, open issues | 3 Comments

Open NMR publication: possible ways forward

Posted on October 28, 2007 by pm286

Wolfgang Robien has posted some valuable comments and I think this gives us a positive way forward. I won’t comment line by line but refer you to the links. For background Wolfgang suggest that I have a religious take on … Continue reading →

Posted in data, nmr, open issues | 3 Comments

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