peak 

<h:div class="summary">A peak; annotated by human or machine.</h:div>
<h:div class="description">
  <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">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="curation">2005-11-22: PMR. Added moleculeRefs</h:div>
<h:div class="example" href="peak1.xml"/>

Element Information

Model

anyCml | ANY element from ANY namespace OTHER than 'http://www.xml-cml.org/schema' | ANY element from LOCAL namespace 'No Namespace'
Children: anyCml

Attributes

QName Type Fixed Default Use Inheritable Annotation
atomRefs atomRefArrayType optional 
<h:div class="summary">A reference to a list of atoms.</h:div>
<h:div class="description">Used by bonds, electrons, atomSets, etc.</h:div>
bondRefs bondRefArrayType optional 
<h:div class="summary">A reference to a list of bonds.</h:div>
<h:div class="description">Used by electrons, bondSets, etc.</h:div>
convention namespaceRefType optional 
<h:div class="summary">A reference to a convention.</h:div>
<h:div class="description">There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for
  <h:tt>molecule</h:tt>would by default extend to its
  <h:tt>bond</h:tt>and
  <h:tt>atom</h:tt>children. This can be overwritten if necessary by an explicit
  <h:tt>convention</h:tt>.
  <h:p>It may be useful to create conventions with namespaces (e.g.
    <h:tt>iupac:name</h:tt>). Use of
    <h:tt>convention</h:tt>will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes.</h:p>
  <h:p>There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.</h:p>
</h:div>
<h:div class="example" id="ex" href="convGroup1.xml"/>
dictRef namespaceRefType optional 
<h:div class="summary">A reference to a dictionary entry.</h:div>
<h:div class="description">Elements in data instances such as _scalar_ may have a
  <h:tt>dictRef</h:tt>attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML doc containing _entry_ elements and validated against STMML Schema.
  <h:p>Where there is concern about the dictionary becoming separated from the doc the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used.</h:p>
  <h:p>This attribute can also be used on _dictionary_ elements to define the namespace prefix</h:p>
</h:div>
<h:div class="example" href="dictRefGroup1.xml"/>
id idType optional 
<h:div class="summary">A unique ID for an element.</h:div>
<h:div class="description">Id is used for machine identification of elements and in general should not have application semantics. It is similar to the XML ID type as containing only alphanumerics, '_', ',' and '-' and and must start with an alphabetic character. Ids are case sensitive. Ids should be unique within local scope, thus all atoms within a molecule should have unique ids, but separated molecules within a doc (such as a published article) might have identical ids. Software should be able to search local scope (e.g. all atoms within a molecule). However this is under constant review.</h:div>
integral xsd:string optional 
<h:div class="summary">Area under a peak.</h:div>
<h:div class="description">Unfortunately units are usually arbitrary and not related to the x- and y- axis units, and in this case _peakUnits_ should be use.</h:div>
moleculeRefs moleculeRefArrayType optional 
<h:div class="summary">A reference to one or more molecules.</h:div>
<h:div class="description">Uses the id attribute as the target identification. The order of molecules is preserved. It is not necessarily an error to have repeated references to the same molecule</h:div>
<h:div class="curation">2005-11-22: PMR. added this attribute.</h:div>
peakHeight xsd:double optional 
<h:div class="summary">Height of a peak.</h:div>
<h:div class="description">For 1-dimensional data (e.g. y vs x) hould use the same units as the appropriate axis (e.g. y).</h:div>
peakMultiplicity peakMultiplicityType optional 
<h:div class="summary">Multiplicity of a peak.</h:div>
<h:div class="description">Uses a semi-controlled vocabulary.</h:div>
peakShape peakShapeType optional 
<h:div class="summary">Shape of a peak.</h:div>
<h:div class="description">Semi-controlled vocabulary such as broad or sharp.</h:div>
peakUnits unitsType optional 
<h:div class="summary">Units for a peak or peak integral.</h:div>
<h:div class="description">For 2-dimensional spectra the units represent the observation. For an integral they are usually arbitrary and not related to the x- and y- axis units. Thus NMR spectra may use hydrogen count as the units for the peak area.</h:div>
ref refType optional 
<h:div class="summary">A reference to an element of given type.</h:div>
<h:div class="description">
  <h:tt>ref</h:tt>modifies an element into a reference to an existing element of that type within the doc. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
  <br xmlns=""/>When referring to an element most of the "data" such as attribute values and element content will be on the full instantiated element. Therefore ref (and possibly id) will normally be the only attributes on the pointing element. However there may be some attributes (title, count, etc.) which have useful semantics, but these are element-specific</h:div>
<h:div class="example" href="refGroup1.xml"/>
title xsd:string optional 
<h:div class="summary">A title on an element.</h:div>
<h:div class="description">No controlled value.</h:div>
<h:div class="example" href="title1.xml"/>
xMax xsd:double optional 
<h:div class="summary">Maximum xValue.</h:div>
<h:div class="description">Annotates x-axis data with a maximum value. This need not be algorithmically deducible from the data and is typically used for the extent of a _peak_ or _peakGroup_. It uses xUnits or the same units as the data. There may or may not be a _xMin_ attribute but if so xMax should be greater than or equals to it.</h:div>
xMin xsd:double optional 
<h:div class="summary">Minimum xValue.</h:div>
<h:div class="description">Annotates x-axis data with a minimum value. This need not be algorithmically deducible from the data and is typically used for the extent of a _peak_ or _peakGroup_. It uses xUnits or the same units as the data. There may or may not be a _xMax_ attribute but if so xMin should be less than or equals to it.</h:div>
xUnits unitsType optional 
<h:div class="summary">Units for x axis.</h:div>
<h:div class="description">All x-axis data must have unambiguous units. Ideally the data and _xMin_ or _xValue_ should share the same units but different xUnits can be used as long as it is clear..</h:div>
xValue xsd:double optional 
<h:div class="summary">Value along an x axis.</h:div>
<h:div class="description">Annotates x-axis data with a value. It is typically used for the location of a _peak_ or _peakGroup_. It uses xUnits or the same units as the data.</h:div>
xWidth xsd:double optional 
<h:div class="summary">An unsigned interval along an x axis.</h:div>
<h:div class="description">It is typically used for the width of a _peak_ or _peakGroup_ but could be used for any range. It uses xUnits or the same units as the data.</h:div>
yMax xsd:double optional 
<h:div class="summary">Maximum yValue.</h:div>
<h:div class="description">Annotates y-axis data with a maximum value. This need not be algorithmically deducible from the data and is typically used for the extent of a _peak_ or _peakGroup_. It uses yUnits or the same units as the data. There may or may not be a _yMin_ attribute but if so yMax should be greater than or equals to it.</h:div>
yMin xsd:double optional 
<h:div class="summary">Minimum yValue.</h:div>
<h:div class="description">Annotates y-axis data with a minimum value. This need not be algorithmically deducible from the data and is typically used for the extent of a _peak_ or _peakGroup_. It uses yUnits or the same units as the data. There may or may not be a _yMax_ attribute but if so yMin should be less than or equal to it.</h:div>
yUnits unitsType optional 
<h:div class="summary">Units for y axis.</h:div>
<h:div class="description">All y-axis data must have unambiguous units. Ideally the data and _yMin_ or _yValue_ should share the same units but different yUnits can be used as long as it is clear.</h:div>
yValue xsd:double optional 
<h:div class="summary">Value along a y axis.</h:div>
<h:div class="description">Annotates y-axis data with a value. It is typically used for the location of a _peak_ or _peakGroup_. It uses yUnits or the same units as the data.</h:div>
yWidth xsd:double optional 
<h:div class="summary">An unsigned interval along a y axis.</h:div>
<h:div class="description">It is typically used for the width of a _peak_ or _peakGroup_ but could be used for any range. It uses yUnits or the same units as the data.</h:div>
Wildcard: ANY attribute from ANY namespace OTHER than 'http://www.xml-cml.org/schema'

Source 

<xsd:element name="peak" id="el.peak" substitutionGroup="anyCml">
  <xsd:annotation>
    <xsd:documentation>
      <h:div class="summary">A peak; annotated by human or machine.</h:div>
      <h:div class="description">
        <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">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="curation">2005-11-22: PMR. Added moleculeRefs</h:div>
      <h:div class="example" href="peak1.xml"/>
    </xsd:documentation>
  </xsd:annotation>
  <xsd:complexType>
    <xsd:choice minOccurs="0" maxOccurs="unbounded">
      <xsd:element ref="anyCml"/>
      <xsd:any namespace="##other" processContents="lax"/>
      <xsd:any namespace="##local" processContents="lax"/>
    </xsd:choice>
    <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">Atoms contributing to this peak</h:div>
          <h:div class="description">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">Bonds contributing to this peak</h:div>
          <h:div class="description">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">Molecule(s) contributing to this peak</h:div>
          <h:div class="description">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:anyAttribute namespace="##other" processContents="lax"/>
  </xsd:complexType>
</xsd:element>

Sample