[CF-metadata] CF standard names for chemical constituents and aerosols (resulting from a GRIB2 proposal)

Philip J. Cameronsmith1 cameronsmith1 at llnl.gov
Thu Sep 25 17:47:21 MDT 2008


Hi Jonathan, et al.

In terms of IUPAC names, I assume you are referring to the following in 
Martina's list:

formic_acid   (IUPAC = methanoic acid)
aceto_nitrile (IUPAC = ethanenitrile)
acetic_acid   (IUPAC = ethanoic acid)

However, the IUPAC names are less familiar to me (I had to look up 
ethanenitrile) and, I suspect, less familiar to most chemists.  I also 
understand that some of the common names (e.g. acetic acid) are actually 
IUPAC-approved nonsystematic names.

Before making decisions on those, we might also consider the following 
species in the Martina's list:

alpha_pinene (IUPAC = (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene)
beta_pinene  (IUPAC = (1S,5S)-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane)
limonene     (IUPAC = 1-Methyl-4-prop-1-en-2-yl-cyclohexene)
hcfc141b     (IUPAC = 1,1-Dichloro-1-fluoroethane)
hcfc142b     (IUPAC = 1-Chloro-1,1-difluoroethane)

In the future, there may also be oxidation breakdown products of all these 
species for which the IUPAC name will get much longer.

Already accepted chemicals from the CF list (below) that are not 
IUPAC systematic names include:

isoprene     (IUPAC = 2-Methyl-buta-1,3-diene)
various CFCs (IUPAC = ...)
formaldehyde (IUPAC = Methanal)
methyl bromide (IUPAC = Bromomethane)
xylene         (IUPAC = 1,4-dimethylbenzene)

My opinion is that CF should be somewhat pragmatic, and when common names 
are significantly shorter and/or better known than the official IUPAC 
systematic name, then I would suggest the common name be used (as has been 
done in CF to-date).  However, I think it would be good to make sure for 
species with both IUPAC and common names, that the one not used in the CF 
standard name is included in the description.

Coming back to the question of which name to use for the three 
chemicals at the top of my email: on balance, I would tip towards 
using the common names, but would accept using the IUPAC names.

Best wishes, :-)

      Philip


On Thu, 25 Sep 2008, Jonathan Gregory wrote:

> Dear Martina, Philip, et al.
>
> New chemical constituents: Are the names proposed the ones which are used
> invariably or normally for these species? Are they consistent with the choices
> that have been made for other species in existing names? (I don't know enough
> about this to say.) We have had previous discussions about using IUPAC names:
> they have the advantage of being a separately maintained standard, but they may
> be too long. In any case, we should try to avoid using different conventions
> for different species. For instance, we have ethane, ethene, ethyne; ethanol is
> now proposed (all IUPAC, I believe) - is "acetic" consistent with that? For
> reference, I append to this email all the existing species names (in standard
> names containing the word "mole" - possibly this doesn't pick up them all).
>
> "Lumped"/"total": At present, we have only two names with "total":
>  mole_fraction_of_total_inorganic_bromine_in_air
>  mole_fraction_of_total_reactive_nitrogen_in_air
> I understand "total" here to emphasise that we are considering the total of
> the mole fractions of all the species which "qualify" as inorganic bromine,
> or reactive nitrogen, species. Is that the same as what you mean by "lumped"
> e.g. in "lumped_alkanes"? Why do we need "lumped" or "total"? Would it be
> clear enough just to say mole_fraction_of_alkanes_in_air?
>
> Philip commented
>
>> 2) What is meant by 'expressed_as_carbon'?  Does it mean 'mass of carbon
>> contained in species, ignoring all other chemical elements'?  If so, would
>> it be appropriate to put this into the units instead of the standard name?
>
> Yes, "expressed_as" means the amount of X contained in all the species,
> ignoring the rest. In fact, in most of the existing names with expressed_as,
> it is moles, not mass e.g.
>  mole_concentration_of_diatoms_in_sea_water_expressed_as_nitrogen (mol m-3)
> which means the moles of N per m3, I believe. We adopted this convention after
> a lot of discussion. I think it is correct to include it in the standard name;
> CF generally does not use the units for indicating quantities. CF units are
> SI (or equivalent) and consistent with the udunits package.
>
> I agree with Philip's comments about passive_ozone: passive tracers are of
> course useful and need names, but it is likely we have to consider each case
> carefully to find a clear name for it, because there are many kind of "passive"
> in models. Could you describe what passive_ozone means in your application?
>
> Best wishes
>
> Jonathan
>
>
> existing CF species:
>
> alpha_hexachlorocyclohexane
> ammonium
> atomic_bromine
> atomic_chlorine
> atomic_nitrogen
> benzene
> bromine_chloride
> bromine_monoxide
> bromine_nitrate
> carbon_dioxide
> carbon_monoxide
> carbon_tetrachloride
> cfc11
> cfc113
> cfc113a
> cfc114
> cfc115
> cfc12
> chlorine dioxide
> chlorine monoxide
> chlorine_nitrate
> dichlorine peroxide
> dimethyl_sulfide
> dinitrogen_pentoxide
> ethane
> ethene
> ethyne
> formaldehyde
> gaseous_divalent_mercury
> gaseous_elemental_mercury
> halon1202
> halon1211
> halon1301
> halon2402
> hcc140a
> hcfc22
> hexachlorobiphenyl
> hydrogen_bromide
> hydrogen_chloride
> hydrogen_cyanide
> hydrogen_peroxide
> hydroperoxyl_radical
> hydroxyl_radical
> hypobromous_acid
> hypochlorous acid
> inorganic_chlorine
> isoprene
> methane
> methyl_bromide
> methyl_chloride
> methyl_hydroperoxide
> molecular_hydrogen
> nitrate
> nitrate_and_nitrite
> nitric_acid
> nitrite
> nitrogen_dioxide
> nitrogen_monoxide
> nitrous_oxide
> organic_detritus
> oxygen
> ozone
> peroxyacetyl_nitrate
> peroxynitric_acid
> phosphate
> phytoplankton
> propane
> propene
> silicate
> sulfur_dioxide
> toluene
> total_inorganic_bromine
> total_reactive_nitrogen
> xylene
>

------------------------------------------------------------------------
Dr Philip Cameron-Smith        Atmospheric, Earth, and Energy Division
pjc at llnl.gov                   Lawrence Livermore National Laboratory
+1 925 4236634                 7000 East Avenue, Livermore, CA94550, USA
------------------------------------------------------------------------



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