<xsd:element name="peak" id="el.peak">
<xsd:annotation>
<xsd:documentation>
<h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">A peak; annotated by human or machine.</h:div>
<h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">
<h:p>A <h:tt>peak</h:tt> can describe:
<h:ul><h:li>A single point in a spectrum. Usually a maximum but could be a shoulder, inflexion or indeed any point of interest.</h:li>
<h:li>A continuous range of values within a spectrum, defined by maximum and minimum values on either/both axes</h:li>
</h:ul>
</h:p>
The finer structure of the peak can be given with one or more peakStructure
children</h:div>
<h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">The units should always be given. (The raw spectral data may unfortunately use different units and no assumptions should be made).</h:div>
<h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">The content model includes atom, bond, molecule, but these
are deprecated and should be replaced by atomRefs, etc.</h:div>
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">2005-11-22: PMR. Added moleculeRefs</h:div>
<h:div class="example" href="peak1.xml" xmlns:h="http://www.w3.org/1999/xhtml" />
</xsd:documentation>
</xsd:annotation>
<xsd:complexType>
<xsd:sequence>
<xsd:element ref="metadataList" minOccurs="0">
<xsd:annotation>
<xsd:documentation>
<h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">Allows <h:i>inter alia</h:i> the provenance of the peak assignment to be recorde.</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:choice minOccurs="0" maxOccurs="unbounded">
<xsd:element ref="atom">
<xsd:annotation>
<xsd:documentation>
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">2005-11-9. DEPRECATED; use atomRefs</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element ref="bond">
<xsd:annotation>
<xsd:documentation>
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">2005-11-9. DEPRECATED; use bondRefs</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element ref="molecule">
<xsd:annotation>
<xsd:documentation>
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">2005-11-9. DEPRECATED; use moleculeRefs
when developed</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element ref="peakStructure">
<xsd:annotation>
<xsd:documentation>
<h:div class="curation" xmlns:h="http://www.w3.org/1999/xhtml">2005-11-9. PMR, added</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:choice>
</xsd:sequence>
<xsd:attributeGroup ref="dictRef" />
<xsd:attributeGroup ref="convention" />
<xsd:attributeGroup ref="title" />
<xsd:attributeGroup ref="id" />
<xsd:attributeGroup ref="ref" />
<xsd:attributeGroup ref="peakHeight" />
<xsd:attributeGroup ref="peakMultiplicity" />
<xsd:attributeGroup ref="peakShape" />
<xsd:attributeGroup ref="integral" />
<xsd:attributeGroup ref="peakUnits" />
<xsd:attributeGroup ref="xMin" />
<xsd:attributeGroup ref="xMax" />
<xsd:attributeGroup ref="xValue" />
<xsd:attributeGroup ref="xWidth" />
<xsd:attributeGroup ref="xUnits" />
<xsd:attributeGroup ref="yMin" />
<xsd:attributeGroup ref="yMax" />
<xsd:attributeGroup ref="yValue" />
<xsd:attributeGroup ref="yWidth" />
<xsd:attributeGroup ref="yUnits" />
<xsd:attributeGroup ref="atomRefs">
<xsd:annotation>
<xsd:documentation>
<h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">Atoms contributing to this peak</h:div>
<h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">The primary set of atoms responsible for
the peak such as an NMR peak. Coupling constants and similar splitting
should not use this but peakStructure. At present there is no substructure to this
attribute or concept and only one attribute is allowed. It may be
combined with bondRefs. Even single atoms should use atomRefs, not atomRef.
</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:attributeGroup>
<xsd:attributeGroup ref="bondRefs">
<xsd:annotation>
<xsd:documentation>
<h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">Bonds contributing to this peak</h:div>
<h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">The primary set of bonds responsible for
the peak such as an IR frequency. At present there is no substructure to this
attribute or concept and only one attribute is allowed. It may be
combined with atomRefs.</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:attributeGroup>
<xsd:attributeGroup ref="moleculeRefs">
<xsd:annotation>
<xsd:documentation>
<h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">Molecule(s) contributing to this peak</h:div>
<h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">The molecule or molecule responsible for
the peak. At present there is no substructure to this
attribute or concept and only one attribute is allowed. This might, for example,
be used to manage a mass spectrum or chromatogram</h:div>
</xsd:documentation>
</xsd:annotation>
</xsd:attributeGroup>
</xsd:complexType>
</xsd:element>
|
XSD Schema Diagram:
