[Kalzium] [Blue-obelisk] XML-Format for (chemical) spectra

[peter murray-rust]

At 10:01 10/10/2005, Carsten Niehaus wrote:
>Hi
>
> > Betreff: Re: [Blue-obelisk] XML-Format for (chemical) spectra
>
> > Carsten Niehaus wrote:
> >
> > > If possible a quick answer would be nice so that I can continue my work
> > ;-)
> >
> > Um, I was looking hard, but I could not find a question to answer. :-)
> >
>
>Yeah ;-) The question was in the topic... somehow. Ok, here it is:
>
>Question: Is this format ok for BO? It is for me but as I stated, I don't
>know to much about XML.

We (i.e. BO) are working on CMLSpect and have 
currently looked at NMR and IR spectra - it 
shouldn't take too much to adapt to electronic 
spectra. It could be useful to outline your 
vocabulary requirements. Remember that in general 
every new concept needs someone to write code for it.

P.



><spectra>
>  <spectrum
>  intensity="50"
>  wavelength="949.7430"
>  aki="0.34375"
>  energy1="0.0000" energy2="105291.6443"
>  electronconfig1="1s" electronconfig2="5p"
>  term1="2S" term2="2P&deg;"
>  J1="1/2" J2="1/2.3/2"
>  />
></spectra>
>
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Peter Murray-Rust
Unilever Centre for Molecular Sciences Informatics
University of Cambridge,
Lensfield Road,  Cambridge CB2 1EW, UK
+44-1223-763069