Open Notebook Science

To clarify … this is a joint project between Henry and us. Until now the emphasis was here, because it was useful for Nick to run some jobs as part of his eScience PhD.
Nick has already done about 500 calculations from NMRShiftDB. When he has done a first analysis (i.e. to make sure we are actually calculating what we think) he’ll put them up on read-only static pages. We will decide whether any need re-running but in general that should be the end of the first phase. Nick id now starting to write up his PhD and will not, in general, be running any more jobs.
At the same time Henry will mount a Wiki where people can comment on individual compounds and spectra. Henry will be the centre for communal discussion of the methodology. There will also be a blog for the project (i.e. it will move off this one) possibly run by Henry. The balance between static pages, blogs and wikis will be challenging and may need active management by us all.
Assuming the methodology is OK, we’ll continue to run the next batches from NMRShiftDB until they get too large to run in (say) 2 days. Don’t know when that will be but perhaps ca. 5000 compounds == 5000 days => 2 months. They will appear on the HTML pages as they are run.
If the methodology needs changing timescales are unpredictable.
Hope to have something to show in a few days.