[Orechem] Fwd: How should we model CrystalEye CIFS in OREChem Ontology?

[Jim Downing]

It seems Mark's reply didn't reach the list, perhaps because his mib104
address isn't in the posters whitelist?

jim

---------- Forwarded message ----------
From: Mark Borkum <mib104 at soton.ac.uk>
Date: 29 April 2010 12:02
Subject: Re: How should we model CrystalEye CIFS in OREChem Ontology?
To: Jim Downing <ojd20 at cam.ac.uk>
Cc: "orechem at openarchives.org" <orechem at openarchives.org>


Hi Jim,

The CIF files should be modelled as instances of File (a subclass of
ExperimentObject). Currently, there is no "best practice" for how to link
back to the original file (in eCrystals, we use the dc:identifier property.)

You guessed correctly. The HTML document for the summary/moiety page should
link to the instance of ExperimentRun using a <link> tag:
<link rel="alternate" href="..." title="oreChem" type="application/rdf+xml"
/>

Regards,
Mark

P.S: Assuming that your semantifiers are written using Lensfield: Would it
be possible to generate the ExperimentRun as a side-effect of executing the
Lensfield build structure?



Jim Downing wrote:

> Hi Mark,
>
> We're revising our crystallographic semantifiers. How should we model the
> CIF files CrystalEye has?
>
> I'm guessing that there is an implicit Xray crystallographic experiment
> that is an instance of ExperimentRun, that emits the CIF that is an
> ExperimentObject?
>
> Is this right?
>
> Cheers,
> jim
>
> ------------------
>
> P.S. I am leaving the University (and the HE sector) at the end of May. If
> we need to meet or talk to hand over information or contacts and I haven't
> been in touch with you to arrange it, please get in touch with me! Thanks,
> jim
>
-- 
Mark Borkum
Postgraduate Researcher

School of Chemistry
University of Southampton
University Road
Southampton, SO17 1BJ
United Kingdom

UoS:27:1005

+44 (0)2380 594676 (office)
m.i.borkum at soton.ac.uk




-- 
------------------

P.S. I am leaving the University (and the HE sector) at the end of May. If
we need to meet or talk to hand over information or contacts and I haven't
been in touch with you to arrange it, please get in touch with me! Thanks,
jim
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