Hi, On Fri, 2010-12-31 at 09:35 +0000, Peter Murray-Rust wrote: > This is a definition of a species (?element) with zero nuclear charge. > There are cases where it is a useful device to have a species without Ack, I haven't come across anything like that yet. Would there be different Xx's with different # of neutrons ? Anyway, then the purpose should be stated somewhere in the entry ? And the name changed to something more descriptive ? > The indexing from 0/1 is not relevant. It is up to any application how That was my point as well.
> Computational chemistry makes considerable use of this concept and I > see no reason why this shouldn't be BO reference data. Given that > there is no body that oversees compchem (other than IUPAC by default) > the BO is as good an authority as any. We believe in Opennness and > standardization. Fully agreed. would it make sense to split elements.xml and place Xx into species.xml (or other suitable name) ? That would also be a good place for "Bq" or "Du" mentioned by Geoffrey. Otherwise when extracting data from elements.xml I'll have to check beforehand which are "real" elements that I can find e.g. in a mass spectrometry peak, and which are not. Otherwise, when calculating the elemental composition of m/z 46.042 I'll get C2H6OXx47 ... Yours, Steffen -- IPB Halle AG Massenspektrometrie & Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0) 345 5582 - 1470 +49 (0) 345 5582 - 0 sneumann(at)IPB-Halle.DE Fax. +49 (0) 345 5582 - 1409 ------------------------------------------------------------------------------ Learn how Oracle Real Application Clusters (RAC) One Node allows customers to consolidate database storage, standardize their database environment, and, should the need arise, upgrade to a full multi-node Oracle RAC database without downtime or disruption http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
