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

[Carsten Niehaus]

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