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Re: Report and commentary on BCA chemical crystallography groupmeeting


Here is a collection of fairly random remarks that I might have stood up and made had I been present at the BCA/CCG meeting in Cambridge. I rather regret not having been there. I enjoyed reading Brian's text and hope he will share it with the chairman of COMCIFS [already done, I have just been told].

I'm encouraged that actions in favour of open access and open archives were expressed and discussed at such a meeting. My main fear concerning open access for journal articles is that it is attractive to the visionaries but that it may very well leave the ordinary author completely cold. It is slightly surprising to me that ALPSP is organizing a meeting to listen to authors' reactions to open access. The important agents in promoting open access are not, to my mind, the authors but the bosses at their sources of funding.

I must confess that I remain very sceptical about the viability of electronic personal archives and especially personal electronic data archives. Most of what I see around me convinces me that working scientists have no committment to the medium- and long-term preservation of their own data (and indeed very little for the short term). There is little precedent for such action from the print-on-paper era and I don't expect a change of technology to have modified attitudes much. In all of the presentations that I heard given by professional archivists, they consistently mentionned a proportion of 5% - 10% of 'objects' that are worth preserving and archiving. Much of the work of the archivists is in the selection of these objects. It seems to me, that in the field of scientific endeavour, author autocriticism and peer review are the actions that corresond to the archivists' selection. In short, what is published (if peer review is working properly) is worth preserving and archiving. The rest (for crystallographic structure data, I call it QD data) may have short-term use but does not merit long-term investment.

I do not deny for one moment that databases need data. However a database, to justify usage and the cost of this usage, must provide a service that one can not obtain by the simple expedient of a 'google' search. Part of this database service is in data validation which encurs a marginal fixed cost per data set more or less independent of the data quality (in fact, I think bad data probably cost more to process that good data).  What is the real point of filling up a powerful database with costly QD data even if one does have proper measures of this data quality? For a specific use, it is probably much better, and less costly, to remeasure the crystal rather than preserving QD data into eternum. If particular databases have identified areas in which they are short of data, I feel it is their responsibility to commission research to collect quality data in the said area. The ICDD have done this for many years. I am not aware that the other institutions have been so active. There is some amount of the 'free-rider' in their activities. The real use of QD data may be in identifying suitable compounds to measure precisely. 

As concerns intensity data, I have the impression that modern technology may well be able to help here as Brian suggests. I see a 'business' model of the following sort:
  - no committment to the long-term preservation of the intensity data,
  - removal of intensity data after a prescribed period (e.g. 10 years) unless of EXCEPTIONAL interest.
  [A QD data bank of structures might be attractive under the same model.]

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> Who might be good at commissioning and editing such tutorials?
  Someone else!

> He also commented that some residual errors were not checkable by checkCIF
  How about checking that a diagram or figure has a correct caption, or one has the correct compound name on a chemical structural diagram? 

> Simon Parsons
> Here was the beginning of what could have been an interesting
> debate, that never really got going,
  He wrote to tell me he would be happy to organise the CEP's microsymposium in Florence on this and related matters.

> (There is general consensus that validation at source is a good thing.)
  I'm a great believer in data capture at source.

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  Who is rand@iucr.org  ?

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