[Kalzium] [Blue-obelisk] First draft of kalziums data as XML (CML) for BlueObelisk

[peter murray-rust]

At 11:35 14/10/2005, Carsten Niehaus wrote:
This looks quite close to what we need. We have been working today on 
CMLSpect and we'll see whether it parses. Will make some (hopefully 
minor) changes and repost it.

P.


>Moin
>
>After reading some cml-files I wrote some code which converts Kalzium
>spectrum-data to (hopefully) cml-valid  XML. This is the first draft.
>
><cml>
>         <spectrumList>
>                 <spectrum>
>                         <metadataList>
>                                 <metadata content="National 
> Institute of Standards and Technology"
>name="OWNER" />
>                                 <metadata content="1" name="Elementnumber" />
>                         </metadataList>
>                         <peakList>
>                                 <peak yUnits="Intensity relative to 
> 1000" xUnits="nm" yValue="800" id=""
>xValue="182.589" >
>                                         <scalar title="aki">123.456</scalar>
>                                         <scalar title="energy1" />
>                                         <scalar title="energy2" />
>                                         <scalar title="term1" />
>                                         <scalar title="term2" />
>                                         <scalar title="electronconfig1" />
>                                         <scalar title="electronconfig2" />
>                                         <scalar title="J1" />
>                                         <scalar title="J2" />
>                                 </peak>
>                         </peakList>
>                 </spectrum>
>         </spectrumList>
></cml>
>
>
>I didn't finish some codeconversion (for example, only "aki") 
>because i wanted
>to have some feedback first. Furthermore, I only included one peak to keep
>this mail short.
>
>
>* Is this valid CML/XML?
>* Is the Position of the <scalar>-elements correct?
>* What kind of metadata is needed?
>* Is the OWNER-metadata sufficient in terms of Copyright?
>
>Carsten
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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