Definition Type: Element
Name: reactant
Namespace: http://www.xml-cml.org/schema
Containing Schema: schema.xsd
Abstract
Documentation:
A reactant within a reactantList. reactant describes a reactant species which takes part in a reaction. Catalysts and supports are not normally classified as reactants, but this is subjective. Enzymes (or parts of enzymes) may well be reactants, as could be substances which underwent chemical change but were restored to their original state. reactant is a powerful concept as it can support stoichiometry (atom and molecule counting), mapping (for mechanisms), etc. Solvents are best contained within substanceList.
Collapse XSD Schema Diagram:
Drilldown into amount in schema schema_xsd Drilldown into formula in schema schema_xsd Drilldown into substanceList in schema schema_xsd Drilldown into substance in schema schema_xsd Drilldown into electron in schema schema_xsd Drilldown into molecule in schema schema_xsd Drilldown into name in schema schema_xsd Drilldown into label in schema schema_xsd Drilldown into identifier in schema schema_xsd Drilldown into metadataList in schema schema_xsd Drilldown into state in schema schema_xsd Drilldown into state in schema schema_xsd Drilldown into count in schema schema_xsd Drilldown into count in schema schema_xsd Drilldown into role in schema schema_xsd Drilldown into role in schema schema_xsd Drilldown into ref in schema schema_xsd Drilldown into ref in schema schema_xsd Drilldown into id in schema schema_xsd Drilldown into id in schema schema_xsd Drilldown into title in schema schema_xsd Drilldown into title in schema schema_xsd Drilldown into convention in schema schema_xsd Drilldown into convention in schema schema_xsd Drilldown into dictRef in schema schema_xsd Drilldown into dictRef in schema schema_xsdXSD Diagram of reactant in schema schema_xsd (Chemical Markup Language (CML))
Collapse XSD Schema Code:
<xsd:element name="reactant" id="el.reactant">
    <xsd:annotation>
        <xsd:documentation>
            <h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">A reactant within a reactantList.</h:div>
            <h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml">
                <h:tt>reactant</h:tt> describes a reactant species which takes part in a reaction. Catalysts and supports are not normally classified as reactants, but this is subjective.  Enzymes (or parts of enzymes) may well be reactants, as could be substances which underwent chemical change but were restored to their original state. <h:tt>reactant</h:tt> is a powerful concept as it can support stoichiometry (atom and molecule counting), mapping (for mechanisms), etc. Solvents are best contained within substanceList.</h:div>
            <h:div class="example" href="reactant1.xml" xmlns:h="http://www.w3.org/1999/xhtml" />
        </xsd:documentation>
    </xsd:annotation>
    <xsd:complexType>
        <xsd:annotation>
            <xsd:documentation>
                <h:div xmlns:h="http://www.w3.org/1999/xhtml">A reactant will normally be identified by name(s), formula, or molecule and at least one of these should normally be given. Amount(s) of reactant can be given after this identification and can describe mass, volume, etc. but not stoichiometr.</h:div>
            </xsd:documentation>
        </xsd:annotation>
        <xsd:sequence>
            <xsd:element ref="metadataList" minOccurs="0" maxOccurs="unbounded" />
            <xsd:choice minOccurs="0" maxOccurs="unbounded">
                <xsd:element ref="identifier" />
                <xsd:element ref="label" />
                <xsd:element ref="name" />
            </xsd:choice>
            <xsd:element ref="molecule" minOccurs="0" maxOccurs="1" />
            <xsd:element ref="electron" minOccurs="0" maxOccurs="1" />
            <xsd:element ref="substance" minOccurs="0" maxOccurs="1" />
            <xsd:element ref="substanceList" minOccurs="0" maxOccurs="1" />
            <xsd:element ref="formula" minOccurs="0" maxOccurs="1" />
            <xsd:element ref="amount" minOccurs="0" maxOccurs="unbounded" />
        </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="role">
            <xsd:annotation>
                <xsd:documentation>
                    <h:div class="specific" xmlns:h="http://www.w3.org/1999/xhtml">The role of the reactant within a reactantList. Semantics are not yet controlled but could be limiting, oxidant, etc. TODO: a reactant might have multiple roles so this may have to become an element.</h:div>
                </xsd:documentation>
            </xsd:annotation>
        </xsd:attributeGroup>
        <xsd:attributeGroup ref="count">
            <xsd:annotation>
                <xsd:documentation>
                    <h:div class="specific" xmlns:h="http://www.w3.org/1999/xhtml">The number of copies of the reactant involved in the stoichiometric reaction. Could be non-integer but should not be used for actual ratios of materials added (for which amount should be used).</h:div>
                </xsd:documentation>
            </xsd:annotation>
        </xsd:attributeGroup>
        <xsd:attributeGroup ref="state" />
    </xsd:complexType>
</xsd:element>
Collapse Child Elements:
Name Type Min Occurs Max Occurs
metadataList nsA:metadataList 0 unbounded
identifier nsA:identifier (1) (1)
label nsA:label (1) (1)
name nsA:name (1) (1)
molecule nsA:molecule 0 1
electron nsA:electron 0 1
substance nsA:substance 0 1
substanceList nsA:substanceList 0 1
formula nsA:formula 0 1
amount nsA:amount 0 unbounded
Collapse Child Attributes:
Name Type Default Value Use
dictRef nsA:dictRef (Optional)
convention nsA:convention (Optional)
title nsA:title (Optional)
id nsA:id (Optional)
ref nsA:ref (Optional)
role nsA:role (Optional)
count nsA:count (Optional)
state nsA:state (Optional)