mechanism 

<h:div class="summary">The mechanism of a reaction.</h:div>
<h:div class="description">
  <h:p>In some cases this may be a simple textual description or reference within a controlled vocabulary. In others it may describe the complete progress of the reaction, including topological or cartesian movement of atoms, bonds and electrons and annotation with varying quantities (e.g. energies).</h:p>
  <h:p>For named reaction mechanisms ("Diels-Alder", "ping-pong", "Claisen rearrangement", etc.) the
    <h:tt>name</h:tt>element should be used. For classification (e.g. "hydrolysis"), the
    <h:tt>label</h:tt>may be more appropriate.</h:p>
  <h:p>In more detailed cases the mechanism refers to components of the
    <h:tt>reaction</h:tt>element. Thus bond23 might be cleaved while bond19 is transformed (mapped) to bond99. The
    <h:tt>mechanismComponent</h:tt>can be used to refer to components and add annotation. This is still experimental.</h:p>
</h:div>
<h:div class="description">
  <h:p>IUPAC Compendium of Chemical Terminology 2nd Edition (1997) describes a mechanism as:
    <h:blockquote>A detailed description of the process leading from the reactants to the products of a reaction, including a characterization as complete as possible of the composition, structure, energy and other properties of reaction intermediates, products and transition states. An acceptable mechanism of a specified reaction (and there may be a number of such alternative mechanisms not excluded by the evidence) must be consistent with the reaction stoichiometry, the rate law and with all other available experimental data, such as the stereochemical course of the reaction. Inferences concerning the electronic motions which dynamically interconvert successive species along the reaction path (as represented by curved arrows, for example) are often included in the description of a mechanism. It should be noted that for many reactions all this information is not available and the suggested mechanism is based on incomplete experimental data. It is not appropriate to use the term mechanism to describe a statement of the probable sequence in a set of stepwise reactions. That should be referred to as a reaction sequence, and not a mechanism.</h:blockquote>
  </h:p>
  <h:p>CMLReact provides reactionScheme and annotions to describe the reaction sequence and both it and
    <h:tt>mechanism</h:tt>could co-occur within a reactionScheme container.</h:p>
</h:div>
<h:div class="curation">2006-02-28 PMR: changed content model to choice.</h:div>
<h:div class="example" href="mechanism1.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
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>
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"/>
Wildcard: ANY attribute from ANY namespace OTHER than 'http://www.xml-cml.org/schema'

Source 

<xsd:element name="mechanism" id="el.mechanism" substitutionGroup="anyCml">
  <xsd:annotation>
    <xsd:documentation>
      <h:div class="summary">The mechanism of a reaction.</h:div>
      <h:div class="description">
        <h:p>In some cases this may be a simple textual description or reference within a controlled vocabulary. In others it may describe the complete progress of the reaction, including topological or cartesian movement of atoms, bonds and electrons and annotation with varying quantities (e.g. energies).</h:p>
        <h:p>For named reaction mechanisms ("Diels-Alder", "ping-pong", "Claisen rearrangement", etc.) the
          <h:tt>name</h:tt>element should be used. For classification (e.g. "hydrolysis"), the
          <h:tt>label</h:tt>may be more appropriate.</h:p>
        <h:p>In more detailed cases the mechanism refers to components of the
          <h:tt>reaction</h:tt>element. Thus bond23 might be cleaved while bond19 is transformed (mapped) to bond99. The
          <h:tt>mechanismComponent</h:tt>can be used to refer to components and add annotation. This is still experimental.</h:p>
      </h:div>
      <h:div class="description">
        <h:p>IUPAC Compendium of Chemical Terminology 2nd Edition (1997) describes a mechanism as:
          <h:blockquote>A detailed description of the process leading from the reactants to the products of a reaction, including a characterization as complete as possible of the composition, structure, energy and other properties of reaction intermediates, products and transition states. An acceptable mechanism of a specified reaction (and there may be a number of such alternative mechanisms not excluded by the evidence) must be consistent with the reaction stoichiometry, the rate law and with all other available experimental data, such as the stereochemical course of the reaction. Inferences concerning the electronic motions which dynamically interconvert successive species along the reaction path (as represented by curved arrows, for example) are often included in the description of a mechanism. It should be noted that for many reactions all this information is not available and the suggested mechanism is based on incomplete experimental data. It is not appropriate to use the term mechanism to describe a statement of the probable sequence in a set of stepwise reactions. That should be referred to as a reaction sequence, and not a mechanism.</h:blockquote>
        </h:p>
        <h:p>CMLReact provides reactionScheme and annotions to describe the reaction sequence and both it and
          <h:tt>mechanism</h:tt>could co-occur within a reactionScheme container.</h:p>
      </h:div>
      <h:div class="curation">2006-02-28 PMR: changed content model to choice.</h:div>
      <h:div class="example" href="mechanism1.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="title"/>
    <xsd:attributeGroup ref="id"/>
    <xsd:attributeGroup ref="convention"/>
    <xsd:attributeGroup ref="dictRef"/>
    <xsd:anyAttribute namespace="##other" processContents="lax"/>
  </xsd:complexType>
</xsd:element>

Sample