[CF-metadata] standard name proposal for CCMVal

Philip J. Cameronsmith1 cameronsmith1 at llnl.gov
Fri Jan 25 11:20:37 MST 2008


Hi All,

I think this discussion reopens the question of how the list of chemical 
names should grow in the future.  As you may recall, there are potentially 
millions of chemicals used by master mechanisms for which names will be 
required at some point.  When we get to that point, there are no common 
names for most of those species, whereas there will always be a unique 
IUPAC name.  But, the IUPAC names are likely to get unreasonably long for 
CF (I shudder to think of the oxidation products of sesqui-terpenes).

I think we should seriously consider using something like the SMILES 
system that Stephen Pascoe has proposed previously. 
(http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html)

Until then, I see strengths and weaknesses to both common and IUPAC names, 
and so am content to sit on the fence.

Best wishes,

      Philip



On Fri, 25 Jan 2008, Jonathan Gregory wrote:

> Dear Christiane
>
>> Yes, we did not finally decide on the IUPAC nomenclature, but it seems to
>> me that we agreed that they should be used in principle. Therefore the
>> long names are used instead of the more convenient ones for HTAP:
>>
>> PCB-153 HEXACHLOROBIPHENYL (without the positions of the chloratoms...)
>> a-HCH  alpha-Hexachlorocyclohexane
>
> Good point. I think the IUPAC names are preferable in principle because they
> are standard, and I don't see why you shouldn't include the position of the
> chlorine atoms in the standard name. Since you adopted IUPAC names, what has
> been the experience of the HTAP community with using your standard names?
>
> Cheers
>
> Jonathan
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------------------------------------------------------------------------
Dr Philip Cameron-Smith        Energy & Environment Directorate
pjc at llnl.gov                   Lawrence Livermore National Laboratory
+1 925 4236634                 7000 East Avenue, Livermore, CA94550, USA
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