Category Archives: open notebook science

Open NMR – again. Why we do it

Posted on December 7, 2007 by pm286

 Chemspider (who has been doing some useful things recently with making data available and on which I shall comment separately) criticizes our work on NMR prediction by GIAO methods, and says he doesn’t “get it”. So I will continue to … Continue reading →

Posted in open issues, open notebook science | 6 Comments

Survey of open chemistry in Chemistry World

Posted on December 3, 2007 by pm286

Richard Noorden has written a balanced and informative view of Open Chemistry ( Surfing Web2O, Chemistry World, December 2007. )  He has read much of the chemistry blogosphere and talked with many of us on the phone. The article highlights … Continue reading →

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

Cameron's Open proposal

Posted on November 23, 2007 by pm286

In the last two days Cameron Neylon has posted an idea for Open Science and got a lot of interest, see: e-science for open science – an EPSRC research network proposal and Follow on to network proposal. The idea is … Continue reading →

Posted in "virtual communities", data, open issues, open notebook science | 3 Comments

Talks on Open Notebook Science

Posted on November 5, 2007 by pm286

Two impressive blog posts from Cameron Neylon on Open Notebook Science: Talks on Open Notebook Science – some initial thoughts 13:44 05/11/2007, Cameron Neylon, cansas, open notebook science, us trip oct/nov 07, Science in the open So I have given … Continue reading →

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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