Doug Smith's reviewer question.

[ryan%phmms0.mms.smithkline.com at.at phinet.smithkline.com (Dominic Ryan)]

 I think balance is certainly key but the correctness of the science should
 perhaps come first; Janet Del Bene's comments were right on the money
 balanced with the onus of the reviewer to ground complaints in scientific
 criticism.  If the reviewer can state clearly that the method used has
 limitations that prevent the conclusions apparently drawn from being
 applicable then the reviewer needs to say so as Fred Van-Catledge pointed
 out.
 If the reviewer would have personally used a huge basis set but not
 fundamentally changed the results then it is to the researcher's credit
 for having obtained valid chemical insight with the most effecient use of
 resources.   Throughout the history of science some of the best ideas and
 experiments have been very simple ones.  It comes down to experimental
 justification.
 Unless trivially common knowledge, the resesearcher needs to include in the
 'experimental' section appropriate referencing to support the application
 of the theory used to the problem at hand.  If that is not possible then
 support of the necessary speculation is needed as well as providing a
 method of testing it.  If it is a test of new methodology then whatever
 criteria of assessment are used (experimental data etc.) need to be
 referenced.  In this manner what the researcher has available for
 resources becomes a separate question.
 If I wanted to prepare air-sensitive compounds but did not have access to
 a hood and vacuum line or glove-box then it might be a shame that I could
 not carry out the work I would like to, but that would not make it correct
 if I did anyway, which I suppose is just a paraphrasing of what Janet Del
 Bene said.  However, computational chemistry is not quite so black and
 white, perhaps unfortunately, and it comes back to the researcher and
 reviewer to correctly determine the limits of what can be learned with
 what one had available.
 ___________________________________________________________________________
 M. Dominic Ryan       (215)-270-6529     SmithKline Beecham Pharmaceuticals
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