[cml/ccml-discuss] conditions/metadata in CMLSpect

[Stefan K. <ste...@un...>]

Hi all, hi Peter,
we (Tobias and me) come across some problems with metadata (or sort of) i=
n=20
CMLSpect, starting from what is defined as conditions in NMRShiftDB. I tr=
y to=20
translate them to CML entries. The conditons are:
- Temperature: Fine, can become an entry in conditionList
- Field strength: Similar, only problem: cmlDict does not seem to have an=
=20
entry for field strength, similar to temperature. Or did I miss this.
- Solvent: Is this a condition? It does not really have a unit. In CMLRea=
ct,=20
substance is used for solvents. solventList is currently not an entry in =
the=20
schema for CMLSpect. Should we have it? Are there other substances for=20
spectra than solvent? Or should it go in metadata?
- Assignment method (COSY, HMBC etc): This would be a metadata, right? Or=
 is=20
metadata more for non-chemical stuff like "measured by", "which lab" etc.=
?
Ok, I hope this feedback has some value.
Stefan
--=20
Stefan Kuhn M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Z=C3=BClpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7428   Fax: +49 (0) 221-470-7786
My public PGP key is available at http://pgp.mit.edu