cml24 XML Schema

Table of Contents

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Schema Document Properties

Target Namespace http://www.xml-cml.org/schema
Element and Attribute Namespaces
  • Global element and attribute declarations belong to this schema's target namespace.
  • By default, local element declarations have no namespace.
  • By default, local attribute declarations have no namespace.

Declared Namespaces

Prefix Namespace
Default namespace http://www.xml-cml.org/schema
xml http://www.w3.org/XML/1998/namespace
xsd http://www.w3.org/2001/XMLSchema
h http://www.w3.org/1999/xhtml
Schema Component Representation
<xsd:schema targetNamespace="http://www.xml-cml.org/schema">
...
</xsd:schema>
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Global Schema Components

Simple Type: actionOrderType

Super-types: xsd:string < actionOrderType (by restriction)
Sub-types: None
Name actionOrderType
Content
  • Base XSD Type: string
  • value comes from list: {'sequential'|'parallel'}
Documentation
Describes whether child elements are sequential or parallel.
There is no default.
Schema Component Representation
<xsd:simpleType name="actionOrderType" id="st.actionOrderType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="sequential"/>
<xsd:enumeration value="parallel"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: alternativeTypeType

Super-types: None
Sub-types: None
Name alternativeTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'synonym'|'quasi-synonym'|'acronym'|'abbreviation'|'homonym'|'identifier'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The type of an alternative.
This adds semantics to an _alternative_ and might be used by an RDF or related engine.
Schema Component Representation
<xsd:simpleType name="alternativeTypeType" id="st.alternativeTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="synonym"/>
<xsd:enumeration value="quasi-synonym"/>
<xsd:enumeration value="acronym"/>
<xsd:enumeration value="abbreviation"/>
<xsd:enumeration value="homonym"/>
<xsd:enumeration value="identifier"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: angleUnitsType

Super-types: xsd:string < angleUnitsType (by restriction)
Sub-types: None
Name angleUnitsType
Content
  • Base XSD Type: string
  • value comes from list: {'degrees'|'radians'}
Documentation
An enumeration of allowed angle units.
May be obsolete.
Schema Component Representation
<xsd:simpleType name="angleUnitsType" id="st.angleUnitsType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="degrees"/>
<xsd:enumeration value="radians"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: atomIDType

Super-types: xsd:string < atomIDType (by restriction)
Sub-types:
Name atomIDType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z_][A-Za-z0-9_\-]*(:[A-Za-z0-9_\-]+)?
Documentation
An identifier for an atom.

Of the form prefix:suffix where prefix and suffix are purely alphanumeric (with _ and -) and prefix is optional. This is similar to XML IDs (and we promote this as good practice for atomIDs. Other punctuation and whitespace is forbidden, so IDs from (say) PDB files are not satisfactory.

The prefix is intended to form a pseudo-namespace so that atom IDs in different molecules may have identical suffixes. It is also useful if the prefix is the ID for the molecule (though this clearly has its limitation). Atom IDs should not be typed as XML IDs since they may not validate.
Application Data
Schema Component Representation
<xsd:simpleType name="atomIDType" id="st.atomIDType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-Za-z_][A-Za-z0-9_\-]*(:[A-Za-z0-9_\-]+)?"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: atomRefArrayType

Super-types: None
Sub-types: None
Name atomRefArrayType
Content
Documentation
An array of atomRefs.
The atomRefs cannot be schema- or schematron-validated. Instances of this type will be used in array-style representation of bonds and atomParitys. It can also be used for arrays of atomIDTypes such as in complex stereochemistry, geometrical definitions, atom groupings, etc.
Application Data
Schema Component Representation
<xsd:simpleType name="atomRefArrayType" id="st.atomRefArrayType">
<xsd:list itemType="atomIDType"/>
</xsd:simpleType>
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Simple Type: atomRefs2Type

Super-types: Local type definition < atomRefs2Type (by restriction)
Sub-types: None
Name atomRefs2Type
Content
  • length = 2
Documentation
A reference to two distinct existing atoms in order.
Schema Component Representation
<xsd:simpleType name="atomRefs2Type" id="st.atomRefs2Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="atomIDType"/>
</xsd:simpleType>
<xsd:length value="2"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: atomRefs3Type

Super-types: Local type definition < atomRefs3Type (by restriction)
Sub-types: None
Name atomRefs3Type
Content
  • length = 3
Documentation
A reference to three distinct existing atoms in order.
Schema Component Representation
<xsd:simpleType name="atomRefs3Type" id="st.atomRefs3Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="atomIDType"/>
</xsd:simpleType>
<xsd:length value="3"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: atomRefs4Type

Super-types: Local type definition < atomRefs4Type (by restriction)
Sub-types: None
Name atomRefs4Type
Content
  • length = 4
Documentation
A reference to four distinct existing atoms in order.
Schema Component Representation
<xsd:simpleType name="atomRefs4Type" id="st.atomRefs4Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="atomIDType"/>
</xsd:simpleType>
<xsd:length value="4"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: atomRefType

Super-types: xsd:string < atomIDType (by restriction) < atomRefType (by restriction)
Sub-types: None
Name atomRefType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z_][A-Za-z0-9_\-]*(:[A-Za-z0-9_\-]+)?
Documentation
A reference to an existing atom.
Schema Component Representation
<xsd:simpleType name="atomRefType" id="st.atomRefType">
<xsd:restriction base="atomIDType"/>
</xsd:simpleType>
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Simple Type: bondRefArrayType

Super-types: None
Sub-types: None
Name bondRefArrayType
Content
Documentation
An array of references to bonds.
The references cannot (yet) cannot be schema- or schematron-validated. Instances of this type will be used in array-style representation of electron counts, etc. It can also be used for arrays of bondIDTypes such as in complex stereochemistry, geometrical definitions, bond groupings, etc.
Application Data
Schema Component Representation
<xsd:simpleType name="bondRefArrayType" id="st.bondRefArrayType">
<xsd:list itemType="bondRefType"/>
</xsd:simpleType>
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Simple Type: bondRefType

Super-types: xsd:string < bondRefType (by restriction)
Sub-types: None
Name bondRefType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z0-9_\-]+(:[A-Za-z0-9_\-]+)?
Documentation
A reference to an existing bond.
A reference to a bond may be made by atoms (e.g. for multicentre or pi-bonds), electrons (for annotating reactions or describing electronic properties) or possibly other bonds (no examples yet). The semantics are relatively flexible.
Schema Component Representation
<xsd:simpleType name="bondRefType" id="st.bondRefType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-Za-z0-9_\-]+(:[A-Za-z0-9_\-]+)?"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: box3Type

Super-types: Local type definition < box3Type (by restriction)
Sub-types: None
Name box3Type
Content
  • List of: xsd:double
  • length = 6
Documentation
A box in 3-space.
Defined by 6 real numbers (x1 y1 z1 x2 y2 z2). By default these are Cartesian coordinates (with units specified elsewhere - responsibility of schema creator.) If there is a means of specifying oblique axes (e.g. crystallographic cell) the box may be a parallelipiped. The components are grouped in threes ans separated by a semicolon to avoid problems of guessing the convention.
Schema Component Representation
<xsd:simpleType name="box3Type" id="st.box3Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="6"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: cellParameterType

Super-types: xsd:string < cellParameterType (by restriction)
Sub-types: None
Name cellParameterType
Content
  • Base XSD Type: string
  • value comes from list: {'length'|'angle'}
Documentation
enumerated type of cellParameter
Schema Component Representation
<xsd:simpleType name="cellParameterType" id="st.cellParameterType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="length"/>
<xsd:enumeration value="angle"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: chiralityType

Super-types: xsd:string < chiralityType (by restriction)
Sub-types: None
Name chiralityType
Content
  • Base XSD Type: string
  • value comes from list: {'enantiomer'|'racemate'|'unknown'|'other'}
Documentation
The chirality of a system or molecule.
This is being actively investigated by a IUPAC committee (2002) so the convention is likely to change. No formal default.
Schema Component Representation
<xsd:simpleType name="chiralityType" id="st.chiralityType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="enantiomer"/>
<xsd:enumeration value="racemate"/>
<xsd:enumeration value="unknown"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: complexType

Super-types: Local type definition < complexType (by restriction)
Sub-types: None
Name complexType
Content
  • List of: xsd:double
  • length = 2
Documentation
A pair of floats representing a complex number.

This example is schema-invalid as it has three floats
Schema Component Representation
<xsd:simpleType name="complexType" id="st.complexType">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="2"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: coordinate2Type

Super-types: Local type definition < coordinate2Type (by restriction)
Sub-types: None
Name coordinate2Type
Content
  • List of: xsd:double
  • length = 2
Documentation
An x/y coordinate pair.
An x/y coordinate pair consisting of two real numbers, separated by whitespace or a comma. In arrays and matrices, it may be useful to set a separate delimiter
Schema Component Representation
<xsd:simpleType name="coordinate2Type" id="st.coordinate2Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="2"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: coordinate3Type

Super-types: Local type definition < coordinate3Type (by restriction)
Sub-types: None
Name coordinate3Type
Content
  • List of: xsd:double
  • length = 3
Documentation
An x/y/z coordinate triple.
An x/y/z coordinate triple consisting of three real numbers, separated by whitespace or commas. In arrays and matrices, it may be useful to set a separate delimiter.
Schema Component Representation
<xsd:simpleType name="coordinate3Type" id="st.coordinate3Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="3"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: coordinateComponentArrayType

Super-types: None
Sub-types: None
Name coordinateComponentArrayType
Content
  • List of: xsd:double
Documentation
An array of coordinateComponents for a single coordinate.
An array of coordinateComponents for a single coordinate where these all refer to an X-coordinate (NOT x,y,z).Instances of this type will be used in array-style representation of 2-D or 3-D coordinates. Currently no machine validation. Currently not used in STMML, but re-used by CML (see example).
Schema Component Representation
<xsd:simpleType name="coordinateComponentArrayType" id="st.coordinateComponentArrayType">
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
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Simple Type: countArrayType

Super-types: None
Sub-types: None
Name countArrayType
Content
  • List of: xsd:double
Documentation
Array of counts.
Normally, but not always, integers. can be used with a number of elements
2005-11-01: PMR the combination of dataType and list does not work with JUMBO5.0 - so for the meantime we have removed the restriction
Schema Component Representation
<xsd:simpleType name="countArrayType" id="st.countArrayType">
<-- <xsd:list itemType="countType"/> this is correct but my software doesn't process it-->
<xsd:list itemType="xsd:double"/>
<-- removed by PMR <xsd:restriction base="xsd:double"> <xsd:minExclusive value="0.0"/> <xsd:maxInclusive value="1.0E+99"/> </xsd:restriction> -->
</xsd:simpleType>
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Simple Type: countType

Super-types: xsd:double < positiveNumberType (by restriction) < countType (by restriction)
Sub-types: None
Name countType
Content
  • Base XSD Type: double
  • 0.0 < value <= 1.0E+99
Documentation
A count multiplier for an object.
Many elements represent objects which can occur an arbitrary number of times in a scientific context. Examples are action, object or molecules.
2005-10-16. Changed to positiveNumerType.
Schema Component Representation
<xsd:simpleType name="countType" id="st.countType">
<xsd:restriction base="positiveNumberType"/>
</xsd:simpleType>
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Simple Type: dataTypeType

Super-types: None
Sub-types: None
Name dataTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'xsd:string'|'xsd:boolean'|'xsd:float'|'xsd:double'|'xsd:decimal'|'xsd:duration'|'xsd:dateTime'|'xsd:time'|'xsd:date'|'xsd:gYearMonth'|'xsd:gYear'|'xsd:gMonthDay'|'xsd:gDay'|'xsd:gMonth'|'xsd:hexBinary'|'xsd:base64Binary'|'xsd:anyURI'|'xsd:QName'|'xsd:NOTATION'|'xsd:normalizedString'|'xsd:token'|'xsd:language'|'xsd:IDREFS'|'xsd:ENTITIES'|'xsd:NMTOKEN'|'xsd:NMTOKENS'|'xsd:Name'|'xsd:NCName'|'xsd:ID'|'xsd:IDREF'|'xsd:ENTITY'|'xsd:integer'|'xsd:nonPositiveInteger'|'xsd:negativeInteger'|'xsd:long'|'xsd:int'|'xsd:short'|'xsd:byte'|'xsd:nonNegativeInteger'|'xsd:unsignedLong'|'xsd:unsignedInt'|'xsd:unsignedShort'|'xsd:unsignedByte'|'xsd:positiveInteger'|'dataTypeType'|'namespaceRefType'|'unitsType'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
an enumerated type for all dataTypes in STM.

dataTypeType represents an enumeration of allowed dataTypes (at present identical with those in XML-Schemas (Part2- datatypes). This means that implementers should be able to use standard XMLSchema-based tools for validation without major implementation problems.

It will often be used an an attribute on scalar, array or matrix elements.

Note: the attribute xsi:type might be used to enforce the type-checking but I haven't worked this through yet.
Schema Component Representation
<xsd:simpleType name="dataTypeType" id="st.dataTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="xsd:string"/>
<xsd:enumeration value="xsd:boolean"/>
<xsd:enumeration value="xsd:float"/>
<xsd:enumeration value="xsd:double"/>
<xsd:enumeration value="xsd:decimal"/>
<xsd:enumeration value="xsd:duration"/>
<xsd:enumeration value="xsd:dateTime"/>
<xsd:enumeration value="xsd:time"/>
<xsd:enumeration value="xsd:date"/>
<xsd:enumeration value="xsd:gYearMonth"/>
<xsd:enumeration value="xsd:gYear"/>
<xsd:enumeration value="xsd:gMonthDay"/>
<xsd:enumeration value="xsd:gDay"/>
<xsd:enumeration value="xsd:gMonth"/>
<xsd:enumeration value="xsd:hexBinary"/>
<xsd:enumeration value="xsd:base64Binary"/>
<xsd:enumeration value="xsd:anyURI"/>
<xsd:enumeration value="xsd:QName"/>
<xsd:enumeration value="xsd:NOTATION"/>
<xsd:enumeration value="xsd:normalizedString"/>
<xsd:enumeration value="xsd:token"/>
<xsd:enumeration value="xsd:language"/>
<xsd:enumeration value="xsd:IDREFS"/>
<xsd:enumeration value="xsd:ENTITIES"/>
<xsd:enumeration value="xsd:NMTOKEN"/>
<xsd:enumeration value="xsd:NMTOKENS"/>
<xsd:enumeration value="xsd:Name"/>
<xsd:enumeration value="xsd:NCName"/>
<xsd:enumeration value="xsd:ID"/>
<xsd:enumeration value="xsd:IDREF"/>
<xsd:enumeration value="xsd:ENTITY"/>
<xsd:enumeration value="xsd:integer"/>
<xsd:enumeration value="xsd:nonPositiveInteger"/>
<xsd:enumeration value="xsd:negativeInteger"/>
<xsd:enumeration value="xsd:long"/>
<xsd:enumeration value="xsd:int"/>
<xsd:enumeration value="xsd:short"/>
<xsd:enumeration value="xsd:byte"/>
<xsd:enumeration value="xsd:nonNegativeInteger"/>
<xsd:enumeration value="xsd:unsignedLong"/>
<xsd:enumeration value="xsd:unsignedInt"/>
<xsd:enumeration value="xsd:unsignedShort"/>
<xsd:enumeration value="xsd:unsignedByte"/>
<xsd:enumeration value="xsd:positiveInteger"/>
<-- CML types -->
<xsd:enumeration value="dataTypeType"/>
<xsd:enumeration value="namespaceRefType"/>
<xsd:enumeration value="unitsType"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: delimiterType

Super-types: xsd:string < delimiterType (by restriction)
Sub-types: None
Name delimiterType
Content
  • Base XSD Type: string
  • pattern = [!%\^\*@~;#,|/]
Documentation
A single non-whitespace character to separate components in arrays.

Some STMML elements (such as array) have content representing concatenated values. The default separator is whitespace (which can be normalised) and this should be used whenever possible. However in some cases the values are empty, or contain whitespace or other problematic punctuation, and a delimiter is required.

Note that the content string MUST start and end with the delimiter so there is no ambiguity as to what the components are. Only printable characters from the ASCII character set should be used, and character entities should be avoided.

When delimiters are used to separate precise whitespace this should always consist of spaces and not the other allowed whitespace characters (newline, tabs, etc.). If the latter are important it is probably best to redesign the application.

At present there is a controlled pattern of characters selected so as not to collide with common usage in XML document

The values in the array are "A", "B12", "" (empty string) and "D and E" note the spaces
Schema Component Representation
<xsd:simpleType name="delimiterType" id="st.delimiterType">
<xsd:restriction base="xsd:string">
<--<xsd:pattern value="[\!\$\%\^\*\@\~\;\#\,/\|]"/>-->
<xsd:pattern value="[!%\^\*@~;#,|/]"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: dictionaryPrefixType

Super-types: xsd:string < dictionaryPrefixType (by restriction)
Sub-types: None
Name dictionaryPrefixType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z][A-Za-z0-9_\.\-]*
Documentation
A dictionaryPrefix

used to identify a dictionary, units, convention or other metadata.

2005-12-12: PMR. Added for use with dictionary
Schema Component Representation
<xsd:simpleType name="dictionaryPrefixType" id="st.dictionaryPrefixType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-Za-z][A-Za-z0-9_\.\-]*"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: dimensionType

Super-types: xsd:string < dimensionType (by restriction)
Sub-types: None
Name dimensionType
Content
  • Base XSD Type: string
  • value comes from list: {'mass'|'length'|'time'|'current'|'amount'|'luminosity'|'temperature'|'dimensionless'|'angle'}
Documentation
Allowed values for dimension Types in quantities.

These are the 7 types prescribed by the SI system, together with the "dimensionless" type. We intend to be somewhat uncoventional and explore enhanced values of "dimensionless", such as "angle". This may be heretical, but we find the present system impossible to implement in many cases.

Used for constructing entries in a dictionary of units
Schema Component Representation
<xsd:simpleType name="dimensionType" id="st.dimensionType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="mass"/>
<xsd:enumeration value="length"/>
<xsd:enumeration value="time"/>
<xsd:enumeration value="current"/>
<xsd:enumeration value="amount"/>
<xsd:enumeration value="luminosity"/>
<xsd:enumeration value="temperature"/>
<xsd:enumeration value="dimensionless"/>
<xsd:enumeration value="angle"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: eigenOrientationType

Super-types: None
Sub-types: None
Name eigenOrientationType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'columnVectors'|'rowVectors'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Orientation of the eigenvector matrix.

Specifies whether the rows or columns of the (square) matrix correspond to the eigenvectors. For example, in molecular orbitals the vectors are normally represented as columns, and each column would correspond to a different eigenvalue

2006-01-13: PMR. Created.
Schema Component Representation
<xsd:simpleType name="eigenOrientationType" id="st.eigenOrientationType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="columnVectors"/>
<xsd:enumeration value="rowVectors"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: elementTypeArrayType

Super-types: None
Sub-types: None
Name elementTypeArrayType
Content
Documentation
An array of elementTypes.
Instances of this type will be used in array-style representation of atoms.
Schema Component Representation
<xsd:simpleType name="elementTypeArrayType" id="st.elementTypeArrayType">
<xsd:list itemType="elementTypeType"/>
</xsd:simpleType>
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Simple Type: elementTypeType

Super-types: None
Sub-types: None
Name elementTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'Ac'|'Al'|'Ag'|'Am'|'Ar'|'As'|'At'|'Au'|'B'|'Ba'|'Bh'|'Bi'|'Be'|'Bk'|'Br'|'C'|'Ca'|'Cd'|'Ce'|'Cf'|'Cl'|'Cm'|'Co'|'Cr'|'Cs'|'Cu'|'Db'|'Dy'|'Er'|'Es'|'Eu'|'F'|'Fe'|'Fm'|'Fr'|'Ga'|'Gd'|'Ge'|'H'|'He'|'Hf'|'Hg'|'Ho'|'Hs'|'I'|'In'|'Ir'|'K'|'Kr'|'La'|'Li'|'Lr'|'Lu'|'Md'|'Mg'|'Mn'|'Mo'|'Mt'|'N'|'Na'|'Nb'|'Nd'|'Ne'|'Ni'|'No'|'Np'|'O'|'Os'|'P'|'Pa'|'Pb'|'Pd'|'Pm'|'Po'|'Pr'|'Pt'|'Pu'|'Ra'|'Rb'|'Re'|'Rf'|'Rh'|'Rn'|'Ru'|'S'|'Sb'|'Sc'|'Se'|'Sg'|'Si'|'Sm'|'Sn'|'Sr'|'Ta'|'Tb'|'Tc'|'Te'|'Th'|'Ti'|'Tl'|'Tm'|'U'|'Uun'|'Uuu'|'Uub'|'Uut'|'Uuq'|'Uup'|'Uuh'|'Uus'|'Uuo'|'V'|'W'|'Xe'|'Y'|'Yb'|'Zn'|'Zr'|'Dummy'|'Du'|'R'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z]+:[A-Za-z][A-Za-z0-9\-]+
Documentation
Allowed elementType values.

The periodic table (up to element number 118. In addition the following strings are allowed:

  • Du. ("dummy") This does not correspond to a "real" atom and can support a point in space or within a chemical graph.
  • R. ("R-group") This indicates that an atom or group of atoms could be attached at this point.

Schema Component Representation
<xsd:simpleType name="elementTypeType" id="st.elementTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="Ac"/>
<xsd:enumeration value="Al"/>
<xsd:enumeration value="Ag"/>
<xsd:enumeration value="Am"/>
<xsd:enumeration value="Ar"/>
<xsd:enumeration value="As"/>
<xsd:enumeration value="At"/>
<xsd:enumeration value="Au"/>
<xsd:enumeration value="B"/>
<xsd:enumeration value="Ba"/>
<xsd:enumeration value="Bh"/>
<xsd:enumeration value="Bi"/>
<xsd:enumeration value="Be"/>
<xsd:enumeration value="Bk"/>
<xsd:enumeration value="Br"/>
<xsd:enumeration value="C"/>
<xsd:enumeration value="Ca"/>
<xsd:enumeration value="Cd"/>
<xsd:enumeration value="Ce"/>
<xsd:enumeration value="Cf"/>
<xsd:enumeration value="Cl"/>
<xsd:enumeration value="Cm"/>
<xsd:enumeration value="Co"/>
<xsd:enumeration value="Cr"/>
<xsd:enumeration value="Cs"/>
<xsd:enumeration value="Cu"/>
<xsd:enumeration value="Db"/>
<xsd:enumeration value="Dy"/>
<xsd:enumeration value="Er"/>
<xsd:enumeration value="Es"/>
<xsd:enumeration value="Eu"/>
<xsd:enumeration value="F"/>
<xsd:enumeration value="Fe"/>
<xsd:enumeration value="Fm"/>
<xsd:enumeration value="Fr"/>
<xsd:enumeration value="Ga"/>
<xsd:enumeration value="Gd"/>
<xsd:enumeration value="Ge"/>
<xsd:enumeration value="H"/>
<xsd:enumeration value="He"/>
<xsd:enumeration value="Hf"/>
<xsd:enumeration value="Hg"/>
<xsd:enumeration value="Ho"/>
<xsd:enumeration value="Hs"/>
<xsd:enumeration value="I"/>
<xsd:enumeration value="In"/>
<xsd:enumeration value="Ir"/>
<xsd:enumeration value="K"/>
<xsd:enumeration value="Kr"/>
<xsd:enumeration value="La"/>
<xsd:enumeration value="Li"/>
<xsd:enumeration value="Lr"/>
<xsd:enumeration value="Lu"/>
<xsd:enumeration value="Md"/>
<xsd:enumeration value="Mg"/>
<xsd:enumeration value="Mn"/>
<xsd:enumeration value="Mo"/>
<xsd:enumeration value="Mt"/>
<xsd:enumeration value="N"/>
<xsd:enumeration value="Na"/>
<xsd:enumeration value="Nb"/>
<xsd:enumeration value="Nd"/>
<xsd:enumeration value="Ne"/>
<xsd:enumeration value="Ni"/>
<xsd:enumeration value="No"/>
<xsd:enumeration value="Np"/>
<xsd:enumeration value="O"/>
<xsd:enumeration value="Os"/>
<xsd:enumeration value="P"/>
<xsd:enumeration value="Pa"/>
<xsd:enumeration value="Pb"/>
<xsd:enumeration value="Pd"/>
<xsd:enumeration value="Pm"/>
<xsd:enumeration value="Po"/>
<xsd:enumeration value="Pr"/>
<xsd:enumeration value="Pt"/>
<xsd:enumeration value="Pu"/>
<xsd:enumeration value="Ra"/>
<xsd:enumeration value="Rb"/>
<xsd:enumeration value="Re"/>
<xsd:enumeration value="Rf"/>
<xsd:enumeration value="Rh"/>
<xsd:enumeration value="Rn"/>
<xsd:enumeration value="Ru"/>
<xsd:enumeration value="S"/>
<xsd:enumeration value="Sb"/>
<xsd:enumeration value="Sc"/>
<xsd:enumeration value="Se"/>
<xsd:enumeration value="Sg"/>
<xsd:enumeration value="Si"/>
<xsd:enumeration value="Sm"/>
<xsd:enumeration value="Sn"/>
<xsd:enumeration value="Sr"/>
<xsd:enumeration value="Ta"/>
<xsd:enumeration value="Tb"/>
<xsd:enumeration value="Tc"/>
<xsd:enumeration value="Te"/>
<xsd:enumeration value="Th"/>
<xsd:enumeration value="Ti"/>
<xsd:enumeration value="Tl"/>
<xsd:enumeration value="Tm"/>
<xsd:enumeration value="U"/>
<xsd:enumeration value="Uun"/>
<xsd:enumeration value="Uuu"/>
<xsd:enumeration value="Uub"/>
<xsd:enumeration value="Uut"/>
<xsd:enumeration value="Uuq"/>
<xsd:enumeration value="Uup"/>
<xsd:enumeration value="Uuh"/>
<xsd:enumeration value="Uus"/>
<xsd:enumeration value="Uuo"/>
<xsd:enumeration value="V"/>
<xsd:enumeration value="W"/>
<xsd:enumeration value="Xe"/>
<xsd:enumeration value="Y"/>
<xsd:enumeration value="Yb"/>
<xsd:enumeration value="Zn"/>
<xsd:enumeration value="Zr"/>
<xsd:enumeration value="Dummy"/>
<xsd:enumeration value="Du"/>
<xsd:enumeration value="R"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-Za-z]+:[A-Za-z][A-Za-z0-9\-]+"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: errorBasisType

Super-types: None
Sub-types: None
Name errorBasisType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'observedRange'|'observedStandardDeviation'|'observedStandardError'|'estimatedStandardDeviation'|'estimatedStandardError'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The basis of an error value.
Errors in values can be of several types and this simpleType provides a small controlled vocabulary.
Schema Component Representation
<xsd:simpleType name="errorBasisType" id="st.errorBasisType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="observedRange"/>
<xsd:enumeration value="observedStandardDeviation"/>
<xsd:enumeration value="observedStandardError"/>
<xsd:enumeration value="estimatedStandardDeviation"/>
<xsd:enumeration value="estimatedStandardError"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: errorValueArrayType

Super-types: None
Sub-types: None
Name errorValueArrayType
Content
Documentation
Array of error estimate values.
An observed or calculated estimate of the error in the value of a numeric quantity. It should be ignored for dataTypes such as URL, date or string. The statistical basis of the errorValueType is not defined - it could be a range, an estimated standard deviation, an observed standard error, etc. This information can be added through _errorBasisType_.
Schema Component Representation
<xsd:simpleType name="errorValueArrayType" id="st.errorValueArrayType">
<xsd:list itemType="errorValueType"/>
</xsd:simpleType>
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Simple Type: errorValueType

Super-types: xsd:double < errorValueType (by restriction)
Sub-types: None
Name errorValueType
Content
  • Base XSD Type: double
Documentation
An estimate of the error in the value of a quantity.
An observed or calculated estimate of the error in the value of a numeric quantity. It should be ignored for dataTypes such as URL, date or string. The statistical basis of the errorValueType is not defined - it could be a range, an estimated standard deviation, an observed standard error, etc. This information can be added through _errorBasisType_.
Schema Component Representation
<xsd:simpleType name="errorValueType" id="st.errorValueType">
<xsd:restriction base="xsd:double"/>
</xsd:simpleType>
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Simple Type: floatArrayType

Super-types: None
Sub-types: None
Name floatArrayType
Content
  • List of: xsd:double
Documentation
OBSOLETE An array of floats.
An array of floats or other real numbers. Not used in STM Schema, but re-used by CML and other languages.
Schema Component Representation
<xsd:simpleType name="floatArrayType" id="st.floatArrayType">
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
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Simple Type: formalChargeArrayType

Super-types: None
Sub-types: None
Name formalChargeArrayType
Content
Documentation
Array of formalCharges.
Used for electron-bookeeping. This has no relation to its calculated (fractional) charge or oxidation state.
Schema Component Representation
<xsd:simpleType name="formalChargeArrayType" id="st.formalChargeArrayType">
<xsd:list itemType="formalChargeType"/>
</xsd:simpleType>
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Simple Type: formalChargeType

Super-types: xsd:integer < formalChargeType (by restriction)
Sub-types: None
Name formalChargeType
Content
  • Base XSD Type: integer
Documentation
The formal charge on an object.
Used for electron-bookeeping. This has no relation to its calculated (fractional) charge or oxidation state.
Schema Component Representation
<xsd:simpleType name="formalChargeType" id="st.formalChargeType">
<xsd:restriction base="xsd:integer"/>
</xsd:simpleType>
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Simple Type: formatType

Super-types: None
Sub-types: None
Name formatType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'1D'|'2Dsymm'|'2Dasymm'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Format of a spectrum.
The data structure of the spectrum. (Not the format of the data). This describes how the data structure is to be interpreted.
Schema Component Representation
<xsd:simpleType name="formatType" id="st.formatType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="1D"/>
<xsd:enumeration value="2Dsymm"/>
<xsd:enumeration value="2Dasymm"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: formulaType

Super-types: xsd:string < formulaType (by restriction)
Sub-types: None
Name formulaType
Content
  • Base XSD Type: string
  • pattern = \s*([A-Z][a-z]?\s+(([0-9]+(\.[0-9]*)?)|(\.[0-9]*))?\s*)+(\s+[\-|+]?[0-9]+)?\s*
Documentation
A concise representation for a molecular formula.
This MUST adhere to a whitespaced syntax so that it is trivially machine-parsable. Each element is followed by its count (which may be decimal), and the string is optionally ended by a formal charge (of form d or -d, i.e. no '+') NO brackets or other nesting is allowed.
2005-08-30: allowed decimal points
Application Data
Schema Component Representation
<xsd:simpleType name="formulaType" id="st.formulaType">
<xsd:restriction base="xsd:string">
<-- obsoleted <xsd:pattern value="\s*([A-Z][a-z]?\s+([1-9][0-9]*(\.[0-9]*)?\s*))+(\s+[-|+]?[0-9]+)?\s*"/>-->
<-- failed to support charge <xsd:pattern value="\s*([A-Z][a-z]?\s+(([0-9]+(\.[0-9]*)?)|(\.[0-9]*))?\s*)+"/>-->
<xsd:pattern value="\s*([A-Z][a-z]?\s+(([0-9]+(\.[0-9]*)?)|(\.[0-9]*))?\s*)+(\s+[\-|+]?[0-9]+)?\s*"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: ftType

Super-types: None
Sub-types: None
Name ftType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'raw'|'transformed'|'none'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Domain of an FT spectrum.
Indicates whether a spectrum is raw FID or has been transforme.
Schema Component Representation
<xsd:simpleType name="ftType" id="st.ftType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="raw"/>
<xsd:enumeration value="transformed"/>
<xsd:enumeration value="none"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: headType

Super-types: xsd:string < headType (by restriction)
Sub-types: None
Name headType
Content
  • Base XSD Type: string
  • pattern = [A-z][A-z0-9_]*
Documentation
The head linker in a polymeric repeat unit

A polymeric chain may be described by liniing the head of one repeat unit to the tail or head of another. The head attribute indicates the atom id (normally on an atom of elementType="R") which acts as the head

2006-05-20: PMR added
Schema Component Representation
<xsd:simpleType name="headType" id="st.headType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-z][A-z0-9_]*"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: hydrogenCountArrayType

Super-types: None
Sub-types: None
Name hydrogenCountArrayType
Content
Documentation
Array of hydrogenCounts.
The total number of hydrogen atoms bonded to an atom or contained in a molecule, whether explicitly included as atoms or not. It is an error to have hydrogen count less than the explicit hydrogen count. There is no default value and no assumptions about hydrogen Count can be made if it is not given. If hydrogenCount is given on every atom, then the values can be summed to give the total hydrogenCount for the (sub)molecule. Because of this hydrogenCount should not be used where hydrogen atoms bridge 2 or more atoms.
Schema Component Representation
<xsd:simpleType name="hydrogenCountArrayType" id="st.hydrogenCountArrayType">
<xsd:list itemType="hydrogenCountType"/>
</xsd:simpleType>
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Simple Type: hydrogenCountType

Super-types: xsd:nonNegativeInteger < hydrogenCountType (by restriction)
Sub-types: None
Name hydrogenCountType
Content
  • Base XSD Type: nonNegativeInteger
Documentation
The total number of hydrogen atoms bonded to an object.
The total number of hydrogen atoms bonded to an atom or contained in a molecule, whether explicitly included as atoms or not. It is an error to have hydrogen count less than the explicit hydrogen count. There is no default value and no assumptions about hydrogen Count can be made if it is not given. If hydrogenCount is given on every atom, then the values can be summed to give the total hydrogenCount for the (sub)molecule. Because of this hydrogenCount should not be used where hydrogen atoms bridge 2 or more atoms.
Schema Component Representation
<xsd:simpleType name="hydrogenCountType" id="st.hydrogenCountType">
<xsd:restriction base="xsd:nonNegativeInteger"/>
</xsd:simpleType>
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Simple Type: idArrayType

Super-types: None
Sub-types: None
Name idArrayType
Content
Documentation
An array of ids or idRefs.
See idType.
Schema Component Representation
<xsd:simpleType name="idArrayType" id="st.idArrayType">
<xsd:list itemType="idType"/>
</xsd:simpleType>
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Simple Type: idType

Super-types: xsd:string < idType (by restriction)
Sub-types:
Name idType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z][A-Za-z0-9\.\-_]*
Documentation
A unique ID for an element.

This is not formally of type ID (an XML NAME which must start with a letter and contain only letters, digits and .-_:). It is recommended that IDs start with a letter, and contain no punctuation or whitespace. The function in XSLT will generate semantically void unique IDs.

It is difficult to ensure uniqueness when documents are merged. We suggest namespacing IDs, perhaps using the containing elements as the base. Thus mol3:a1 could be a useful unique ID. However this is still experimental.
Schema Component Representation
<xsd:simpleType name="idType" id="st.idType">
<-- <xsd:restriction base="xsd:QName"/>-->
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-Za-z][A-Za-z0-9\.\-_]*"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: inheritType

Super-types: xsd:string < inheritType (by restriction)
Sub-types: None
Name inheritType
Content
  • Base XSD Type: string
  • value comes from list: {'merge'|'replace'|'delete'}
Documentation
Inheritance mechanism.

A reference to an existing element can be used to supplement values such as coordinates. The inheritance attribute determines whether the values are supplemented, overwritten or deleted. In the example:

<molecule id="m1" view="initial">
  <atomArray>
    <atom id="a1" x3="0.1"/>
  </atomArray>
</molecule>
<!−- this adds more information -−>
<molecule ref="m1" view="initial" inherit="supplement">
  <atomArray>
    <atom id="a1" hydrogenCount="1"/>
  </atomArray>
</molecule>
<!−- this will overwrite the previous values -−>
<molecule ref="m1" inherit="overwrite" view="final"
    id="m2">
  <atomArray>
    <atom id="a1" x3="0.1"/>
  </atomArray>
</molecule>
<!−- this will delete the previous values -−>
<molecule ref="m1" inherit="delete" view="restart">
  <atomArray>
    <atom id="a1" hydrogenCount=""/>
  </atomArray>
</molecule>

The first molecule/@ref adds complementary information, the second changes the values. Software is allowed to generate two independent copies of the molecule and reference them by different IDs (m1 and m2).

This mechanism is necessary to manage the implied inheritance of partial information during minimisations and dynamics. It requires careful software implementation.

Schema Component Representation
<xsd:simpleType name="inheritType" id="st.inheritType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="merge"/>
<xsd:enumeration value="replace"/>
<xsd:enumeration value="delete"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: integerArrayType

Super-types: None
Sub-types: None
Name integerArrayType
Content
  • List of: xsd:integer
Documentation
An array of integers.
An array of integers; for re-use by other schemas. Not machine-validatable.
Schema Component Representation
<xsd:simpleType name="integerArrayType" id="st.integerArrayType">
<xsd:list itemType="xsd:integer"/>
</xsd:simpleType>
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Simple Type: isotopeType

Super-types: xsd:double < isotopeType (by restriction)
Sub-types: None
Name isotopeType
Content
  • Base XSD Type: double
  • 0.0 <= value <= 99999999999.0
Documentation
The numeric representation of an isotope.

In core CML this represents a single number; either the combined proton/neutron count or a more accurate estimate of the nuclear mass. This is admittedly fuzzy, and requires a more complex object (which can manage conventions, lists of isotopic masses, etc.) See isotope.

The default is "natural abundance" - whatever that can be interpreted as.

Delta values (i.e. deviations from the most abundant istopic mass) are never allowed.
Schema Component Representation
<xsd:simpleType name="isotopeType" id="st.isotopeType">
<xsd:restriction base="xsd:double">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="99999999999.0"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: isotopicSpinType

Super-types: xsd:string < isotopicSpinType (by restriction)
Sub-types: None
Name isotopicSpinType
Content
  • Base XSD Type: string
  • pattern = \d{1,}(/\d)?
Documentation
A fractional representation of the spin of the nucleus.
Schema Component Representation
<xsd:simpleType name="isotopicSpinType" id="st.isotopicSpinType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="\d{1,}(/\d)?"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: latticeType

Super-types: None
Sub-types: None
Name latticeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'primitive'|'full'|'aCentred'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Allowed lattice types.
Schema Component Representation
<xsd:simpleType name="latticeType" id="st.latticeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="primitive"/>
<xsd:enumeration value="full"/>
<xsd:enumeration value="aCentred"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: line3Type

Super-types: Local type definition < line3Type (by restriction)
Sub-types: None
Name line3Type
Content
  • List of: xsd:double
  • length = 6
Documentation
An unbounded line in 3-space.
Defined by 6 real numbers, conventionally an arbitrary point on the line and a vector3. There is no significance to the point (i.e. it is not the "end of the line") and there are an infinite number of ways of representing the line. DANGER. Line3 now uses the point3 and vector3 attributes and the line3Type may be OBSOLETED.
Schema Component Representation
<xsd:simpleType name="line3Type" id="st.line3Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="6"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: linkTypeType

Super-types: xsd:string < linkTypeType (by restriction)
Sub-types: None
Name linkTypeType
Content
  • Base XSD Type: string
  • value comes from list: {'extended'|'locator'|'arc'}
Documentation
The type of the link.
Schema Component Representation
<xsd:simpleType name="linkTypeType" id="st.linkTypeType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="extended"/>
<xsd:enumeration value="locator"/>
<xsd:enumeration value="arc"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: lmType

Super-types: xsd:string < lmType (by restriction)
Sub-types: None
Name lmType
Content
  • Base XSD Type: string
  • value comes from list: {'s'|'p'|'px'|'py'|'pz'|'d'|'dxy'|'dyz'|'dxz'|'dx2y2'|'dz2'|'f'|'g'}
Documentation
symbolic represention of l amd m.
takes avlues of s, p, px, dxy, dx2y2, f, etc.
Schema Component Representation
<xsd:simpleType name="lmType" id="st.lmType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="s"/>
<xsd:enumeration value="p"/>
<xsd:enumeration value="px"/>
<xsd:enumeration value="py"/>
<xsd:enumeration value="pz"/>
<xsd:enumeration value="d"/>
<xsd:enumeration value="dxy"/>
<xsd:enumeration value="dyz"/>
<xsd:enumeration value="dxz"/>
<xsd:enumeration value="dx2y2"/>
<xsd:enumeration value="dz2"/>
<xsd:enumeration value="f"/>
<xsd:enumeration value="g"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: matrix44Type

Super-types: Local type definition < matrix44Type (by restriction)
Sub-types: None
Name matrix44Type
Content
  • List of: xsd:double
  • length = 16
Documentation
A 4x4 transformation matrix
This is the base for extending the transform3 element.
Schema Component Representation
<xsd:simpleType name="matrix44Type" id="st.matrix44Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="16"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: matrixType

Super-types: None
Sub-types: None
Name matrixType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'rectangular'|'square'|'squareSymmetric'|'squareSymmetricLT'|'squareSymmetricUT'|'squareAntisymmetric'|'squareAntisymmetricLT'|'squareAntisymmetricUT'|'diagonal'|'upperTriangular'|'upperTriangularUT'|'lowerTriangular'|'lowerTriangularLT'|'unit'|'unitary'|'rowEigenvectors'|'rotation22'|'rotationTranslation32'|'homogeneous33'|'rotation33'|'rotationTranslation43'|'homogeneous44'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Allowed matrix types.

Many are square matrices. By default all elements must be included. For symmetric, antisymmetric and diagonal matrices some compression is possible by not reporting the identical or forced zero elements. These have their own subtypes, usually with UT or LT appended. Use these with caution as there is chance of confusion and you cannot rely on standard software to read these.

The matrix type fixes the order and semantics of the elements in the XML element but does not mandate any local syntax. Thus an application may insert newline characters after each row or use a <row> element.
Schema Component Representation
<xsd:simpleType name="matrixType" id="st.matrixType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="rectangular"/>
<xsd:enumeration value="square"/>
<xsd:enumeration value="squareSymmetric"/>
<xsd:enumeration value="squareSymmetricLT"/>
<xsd:enumeration value="squareSymmetricUT"/>
<xsd:enumeration value="squareAntisymmetric"/>
<xsd:enumeration value="squareAntisymmetricLT"/>
<xsd:enumeration value="squareAntisymmetricUT"/>
<xsd:enumeration value="diagonal"/>
<xsd:enumeration value="upperTriangular"/>
<xsd:enumeration value="upperTriangularUT"/>
<xsd:enumeration value="lowerTriangular"/>
<xsd:enumeration value="lowerTriangularLT"/>
<xsd:enumeration value="unit"/>
<xsd:enumeration value="unitary"/>
<xsd:enumeration value="rowEigenvectors"/>
<xsd:enumeration value="rotation22"/>
<xsd:enumeration value="rotationTranslation32"/>
<xsd:enumeration value="homogeneous33"/>
<xsd:enumeration value="rotation33"/>
<xsd:enumeration value="rotationTranslation43"/>
<xsd:enumeration value="homogeneous44"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: maxType

Super-types: xsd:string < maxType (by restriction)
Sub-types: None
Name maxType
Content
  • Base XSD Type: string
Documentation
The maximum INCLUSIVE value of a quantity.

The maximum INCLUSIVE value of a sortable quantity such as numeric, date or string. It should be ignored for dataTypes such as URL. The use of min and max attributes can be used to give a range for the quantity. The statistical basis of this range is not defined. The value of max is usually an observed quantity (or calculated from observations). To restrict a value, the maxExclusive type in a dictionary should be used.

The type of the maximum is the same as the quantity to which it refers - numeric, date and string are currently allowed
Schema Component Representation
<xsd:simpleType name="maxType" id="st.maxType">
<xsd:restriction base="xsd:string"/>
</xsd:simpleType>
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Simple Type: measurementType

Super-types: None
Sub-types: None
Name measurementType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'transmittance'|'absorbance'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Type of spectral measurement.
The nature of the measured data. This is not an exhaustive list and should only be used if it affects the storage or immediate processing.
Schema Component Representation
<xsd:simpleType name="measurementType" id="st.measurementType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="transmittance"/>
<xsd:enumeration value="absorbance"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: metadataType

Super-types: None
Sub-types: None
Name metadataType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'dc:coverage'|'dc:description'|'dc:identifier'|'dc:format'|'dc:relation'|'dc:rights'|'dc:subject'|'dc:title'|'dc:type'|'dc:contributor'|'dc:creator'|'dc:publisher'|'dc:source'|'dc:language'|'dc:date'|'cmlm:safety'|'cmlm:insilico'|'cmlm:structure'|'cmlm:reaction'|'cmlm:identifier'|'other'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The name of the metadata.
Metadata consists of name-value pairs (value is in the "content" attribute). The names are from a semi-restricted vocabulary, mainly Dublin Core. The content is unrestricted. The order of metadata has no implied semantics at present. Users can create their own metadata names using the namespaced prefix syntax (e.g. foo:institution). Ideally these names should be defined in an STMML dictionary.
2003-03-05: Added UNION to manage non-controlled name.
Schema Component Representation
<xsd:simpleType name="metadataType" id="st.metadataType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="dc:coverage"/>
<xsd:enumeration value="dc:description"/>
<xsd:enumeration value="dc:identifier"/>
<xsd:enumeration value="dc:format"/>
<xsd:enumeration value="dc:relation"/>
<xsd:enumeration value="dc:rights"/>
<xsd:enumeration value="dc:subject"/>
<xsd:enumeration value="dc:title"/>
<xsd:enumeration value="dc:type"/>
<xsd:enumeration value="dc:contributor"/>
<xsd:enumeration value="dc:creator"/>
<xsd:enumeration value="dc:publisher"/>
<xsd:enumeration value="dc:source"/>
<xsd:enumeration value="dc:language"/>
<xsd:enumeration value="dc:date"/>
<xsd:enumeration value="cmlm:safety"/>
<xsd:enumeration value="cmlm:insilico"/>
<xsd:enumeration value="cmlm:structure"/>
<xsd:enumeration value="cmlm:reaction"/>
<xsd:enumeration value="cmlm:identifier"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: minType

Super-types: xsd:string < minType (by restriction)
Sub-types: None
Name minType
Content
  • Base XSD Type: string
Documentation
The minimum INCLUSIVE value of a quantity.

The minimum INCLUSIVE value of a sortable quantity such as numeric, date or string. It should be ignored for dataTypes such as URL. The use of min and min attributes can be used to give a range for the quantity. The statistical basis of this range is not defined. The value of min is usually an observed quantity (or calculated from observations). To restrict a value, the minExclusive type in a dictionary should be used.

The type of the minimum is the same as the quantity to which it refers - numeric, date and string are currently allowed
Schema Component Representation
<xsd:simpleType name="minType" id="st.minType">
<xsd:restriction base="xsd:string"/>
</xsd:simpleType>
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Simple Type: moleculeIDType

Super-types: xsd:string < moleculeIDType (by restriction)
Sub-types: None
Name moleculeIDType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z_][A-Za-z0-9_\-]*(:[A-Za-z0-9_\-]+)?
Documentation
An identifier for an molecule.

Of the form prefix:suffix where prefix and suffix are purely alphanumeric (with _ and -) and prefix is optional. This is similar to XML IDs (and we promote this as good practice for moleculeIDs. Other punctuation and whitespace is forbidden, so IDs from (say) PDB files are not satisfactory.

The prefix is intended to form a pseudo-namespace so that molecule IDs in different molecules may have identical suffixes. It is also useful if the prefix is the ID for the molecule (though this clearly has its limitation). molecule IDs should not be typed as XML IDs since they may not validate.

2006-11-24: PMR created.
Application Data
Schema Component Representation
<xsd:simpleType name="moleculeIDType" id="st.moleculeIDType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-Za-z_][A-Za-z0-9_\-]*(:[A-Za-z0-9_\-]+)?"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: moleculeRefArrayType

Super-types: None
Sub-types: None
Name moleculeRefArrayType
Content
Documentation
An array of moleculeRefs.
Typical applications are the annotation of peaks in chromatograms and mapping reactions. The context of the id resolution is the childOrSibling concept.
Application Data
Schema Component Representation
<xsd:simpleType name="moleculeRefArrayType" id="st.moleculeRefArrayType">
<xsd:list itemType="moleculeRefType"/>
</xsd:simpleType>
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Simple Type: moleculeRefs2Type

Super-types: Local type definition < moleculeRefs2Type (by restriction)
Sub-types: None
Name moleculeRefs2Type
Content
  • length = 2
Documentation
A reference to two distinct existing molecules in order.
At present used for joining molecules or fragments(with join).
2006-11-24: PMR created
Schema Component Representation
<xsd:simpleType name="moleculeRefs2Type" id="st.moleculeRefs2Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="moleculeIDType"/>
</xsd:simpleType>
<xsd:length value="2"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: moleculeRefType

Super-types: xsd:string < idType (by restriction) < moleculeRefType (by restriction)
Sub-types: None
Name moleculeRefType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z][A-Za-z0-9\.\-_]*
Documentation
A reference to an existing molecule.
Schema Component Representation
<xsd:simpleType name="moleculeRefType" id="st.moleculeRefType">
<xsd:restriction base="idType"/>
</xsd:simpleType>
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Simple Type: namespaceArrayType

Super-types: None
Sub-types: None
Name namespaceArrayType
Content
Documentation
An array of namespaceURIs with required protocol.

used to identify dictionaries, units, conventions or other metadata.

2005-12-17: PMR. Added for use with unitList
Schema Component Representation
<xsd:simpleType name="namespaceArrayType" id="st.namespaceArrayType">
<xsd:list itemType="namespaceType"/>
</xsd:simpleType>
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Simple Type: namespaceRefType

Super-types: xsd:string < namespaceRefType (by restriction)
Sub-types:
Name namespaceRefType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
An XML QName with required prefix.

A string referencing a dictionary, units, convention or other metadata.

The purpose is to allow authors to extend the vocabulary through their own namespaces without altering the schema. The prefix is mandatory. This convention is only used within CML and related languages; it is NOT a generic URI.

Schema Component Representation
<xsd:simpleType name="namespaceRefType" id="st.namespaceRefType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: namespaceType

Super-types: xsd:string < namespaceType (by restriction)
Sub-types: None
Name namespaceType
Content
  • Base XSD Type: string
  • pattern = http://[A-Za-z][A-Za-z0-9_\.\-]*(/[A-Za-z0-9_\.\-]+)+
Documentation
A namespaceURI with required protocol.

used to identify a dictionary, units, convention or other metadata. Not yet confirmant with XSD

2005-12-10: PMR. Added for use with dictionary
Schema Component Representation
<xsd:simpleType name="namespaceType" id="st.namespaceType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="http://[A-Za-z][A-Za-z0-9_\.\-]*(/[A-Za-z0-9_\.\-]+)+"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: nonHydrogenCountType

Super-types: xsd:nonNegativeInteger < nonHydrogenCountType (by restriction)
Sub-types: None
Name nonHydrogenCountType
Content
  • Base XSD Type: nonNegativeInteger
Documentation
The number of non-hydrogen atoms attached to an atom.
Obsolete in core CML. Only useful in CML queries.
Schema Component Representation
<xsd:simpleType name="nonHydrogenCountType" id="st.nonHydrogenCountType">
<xsd:restriction base="xsd:nonNegativeInteger"/>
</xsd:simpleType>
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Simple Type: nonNegativeAngleType

Super-types: xsd:double < nonNegativeAngleType (by restriction)
Sub-types: None
Name nonNegativeAngleType
Content
  • Base XSD Type: double
  • 0.0 <= value <= 180.0
Documentation
A non-signed angle.
Re-used by _angle_. Note that we also provide positiveAngleType (e.g. for cell angles) and torsionAngleType for _torsion_.
Schema Component Representation
<xsd:simpleType name="nonNegativeAngleType" id="st.nonNegativeAngleType">
<xsd:restriction base="xsd:double">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: nonNegativeNumberType

Super-types: xsd:double < nonNegativeNumberType (by restriction)
Sub-types: None
Name nonNegativeNumberType
Content
  • Base XSD Type: double
  • 0.0 <= value <= 1.0E+99
Documentation
A nonNegative number.
Note that we also provide positiveNumber to avoid inclusive zero. The maximum number is 1.0E+999 since 'unbounded' is more difficult to implement. This is greater than Eddington's estimate of the number of particles in the universe so it should work for most people.
Schema Component Representation
<xsd:simpleType name="nonNegativeNumberType" id="st.nonNegativeNumberType">
<xsd:restriction base="xsd:double">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0E+99"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: occupancyArrayType

Super-types: None
Sub-types: None
Name occupancyArrayType
Content
Documentation
Array of atomic occupancies.
Primarily for crystallography. Values outside 0-1 are not allowed.
Schema Component Representation
<xsd:simpleType name="occupancyArrayType" id="st.occupancyArrayType">
<xsd:list itemType="occupancyType"/>
</xsd:simpleType>
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Simple Type: occupancyType

Super-types: xsd:double < occupancyType (by restriction)
Sub-types: None
Name occupancyType
Content
  • Base XSD Type: double
  • 0 <= value <= 1
Documentation
A floating point number between 0 and 1 inclusive
Originally for crystallographic occupancy but re-usable for fractional yield, etc.
Schema Component Representation
<xsd:simpleType name="occupancyType" id="st.occupancyType">
<xsd:restriction base="xsd:double">
<xsd:minInclusive value="0"/>
<xsd:maxInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: orderArrayType

Super-types: None
Sub-types: None
Name orderArrayType
Content
Documentation
An array of bond orders.
See order.
Schema Component Representation
<xsd:simpleType name="orderArrayType" id="st.orderArrayType">
<xsd:list itemType="orderType"/>
</xsd:simpleType>
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Simple Type: orderType

Super-types: None
Sub-types: None
Name orderType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'hbond'|'partial01'|'S'|'1'|'partial12'|'D'|'2'|'partial23'|'T'|'3'|'A'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Bond order.

This is purely conventional and used for bond/electron counting. There is no default value. The emptyString attribute can be used to indicate a bond of unknown or unspecified type. The interpretation of this is outside the scope of CML-based algorithms. It may be accompanied by a convention attribute on the bond which links to a dictionary. Example: <bond convention="ccdc:9" atomRefs2="a1 a2"/> could represent a delocalised bond in the CCDC convention.
Schema Component Representation
<xsd:simpleType name="orderType" id="st.orderType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="hbond"/>
<xsd:enumeration value="partial01"/>
<xsd:enumeration value="S"/>
<xsd:enumeration value="1"/>
<xsd:enumeration value="partial12"/>
<xsd:enumeration value="D"/>
<xsd:enumeration value="2"/>
<xsd:enumeration value="partial23"/>
<xsd:enumeration value="T"/>
<xsd:enumeration value="3"/>
<xsd:enumeration value="A"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: peakMultiplicityType

Super-types: None
Sub-types: None
Name peakMultiplicityType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'singlet'|'doublet'|'triplet'|'quartet'|'quintet'|'sextuplet'|'multiplet'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Multiplicity of a peak.
Uses a semi-controlled vocabulary.
Schema Component Representation
<xsd:simpleType name="peakMultiplicityType" id="st.peakMultiplicityType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="singlet"/>
<xsd:enumeration value="doublet"/>
<xsd:enumeration value="triplet"/>
<xsd:enumeration value="quartet"/>
<xsd:enumeration value="quintet"/>
<xsd:enumeration value="sextuplet"/>
<xsd:enumeration value="multiplet"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: peakShapeType

Super-types: None
Sub-types: None
Name peakShapeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'sharp'|'broad'|'shoulder'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Shape of a peak.
Semi-controlled vocabulary such as broad or sharp.
Schema Component Representation
<xsd:simpleType name="peakShapeType" id="st.peakShapeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="sharp"/>
<xsd:enumeration value="broad"/>
<xsd:enumeration value="shoulder"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: peakStructureTypeType

Super-types: None
Sub-types: None
Name peakStructureTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'coupling'|'splitting'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
type of a peakStructure.
Semi-controlled vocabulary such as coupling or splitting.
Schema Component Representation
<xsd:simpleType name="peakStructureTypeType" id="st.peakStructureTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="coupling"/>
<xsd:enumeration value="splitting"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: peakWidthType

Super-types: xsd:double < peakWidthType (by restriction)
Sub-types: None
Name peakWidthType
Content
  • Base XSD Type: double
  • 0.0 <= value <= 1.0E+99
Documentation
The width of a peak.
At present we allow a peakWidth to be positive or exactly zero (to signal that the peak should not be integrated).
Schema Component Representation
<xsd:simpleType name="peakWidthType" id="st.peakWidthType">
<xsd:restriction base="xsd:double">
<xsd:minInclusive value="0.0"/>
<xsd:maxInclusive value="1.0E+99"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: plane3Type

Super-types: Local type definition < plane3Type (by restriction)
Sub-types: None
Name plane3Type
Content
  • List of: xsd:double
  • length = 4
Documentation
An unbounded plane in 3-space.
Defined by 4 real numbers, conventionally a vector3 normal to the plane and a signed scalar representing the distance to the origin. The vector must not be of zero length (and need not be normalized.

The first three numbers are the vector, followed by the distance
Schema Component Representation
<xsd:simpleType name="plane3Type" id="st.plane3Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="4"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: point3Type

Super-types: Local type definition < point3Type (by restriction)
Sub-types: None
Name point3Type
Content
  • List of: xsd:double
  • length = 3
Documentation
A point in 3-space.
The 3 components can have any signed value.
Schema Component Representation
<xsd:simpleType name="point3Type" id="st.point3Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="3"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: positiveAngleType

Super-types: xsd:double < positiveAngleType (by restriction)
Sub-types: None
Name positiveAngleType
Content
  • Base XSD Type: double
  • 0.0 < value <= 180.0
Documentation
A non-signed angle such as a cell angle.
Re-used by _crystal_. Note that we also provide nonNegativeAngleType (e.g. for bond angles).
Schema Component Representation
<xsd:simpleType name="positiveAngleType" id="st.positiveAngleType">
<xsd:restriction base="xsd:double">
<xsd:minExclusive value="0.0"/>
<xsd:maxInclusive value="180.0"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: positiveNumberType

Super-types: xsd:double < positiveNumberType (by restriction)
Sub-types:
Name positiveNumberType
Content
  • Base XSD Type: double
  • 0.0 < value <= 1.0E+99
Documentation
A positive number.
Note that we also provide nonNegativeNumber with inclusive zero. The maximum number is (quite large) since 'unbounded' is more difficult to implement.
Schema Component Representation
<xsd:simpleType name="positiveNumberType" id="st.positiveNumberType">
<xsd:restriction base="xsd:double">
<xsd:minExclusive value="0.0"/>
<xsd:maxInclusive value="1.0E+99"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: reactionFormatType

Super-types: None
Sub-types: None
Name reactionFormatType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'reactantProduct'|'cmlSnap'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The format of the reaction.

This is provided for machine-understanding of the format of the reaction steps and components.

Semantics are semi-controlled.
Schema Component Representation
<xsd:simpleType name="reactionFormatType" id="st.reactionFormatType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="reactantProduct"/>
<xsd:enumeration value="cmlSnap"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: reactionRoleType

Super-types: None
Sub-types: None
Name reactionRoleType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'complete'|'overall'|'rateDeterminingStep'|'step'|'steps'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The role of the reaction within a reactionList.
Semantics are semi-controlled.
Schema Component Representation
<xsd:simpleType name="reactionRoleType" id="st.reactionRoleType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="complete"/>
<xsd:enumeration value="overall"/>
<xsd:enumeration value="rateDeterminingStep"/>
<xsd:enumeration value="step"/>
<xsd:enumeration value="steps"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: reactionStepListTypeType

Super-types: None
Sub-types: None
Name reactionStepListTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'unknown'|'consecutive'|'choice'|'simultaneous'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The sequence of steps in a reactionStepList.
By default the reactions in a reactionStepList are assumed to take place in sequence (e.g. one or more products of reaction n are used in reaction n+1 or later. However there are cases where it is known that reactions take place in parallel (e.g. if there is no overlap of molecular identities). Alternatively there are points at which there are two or more competing reactions which may depend on conditions or concentrations. A small semi-controlled vocabulary is suggested.
The semantic of these are not fully explored, but we suggest that consecutive and simultaneous should be the first to be supported
Schema Component Representation
<xsd:simpleType name="reactionStepListTypeType" id="st.reactionStepListTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="unknown"/>
<xsd:enumeration value="consecutive"/>
<xsd:enumeration value="choice"/>
<xsd:enumeration value="simultaneous"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: reactionTypeType

Super-types: None
Sub-types: None
Name reactionTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'chainReaction'|'initiation'|'termination'|'reversible'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The semantic type of the reaction.

This is provided for machine-understanding of the topology or logic of the reaction steps and components (i.e. not for a general classification for which label is more appropriate.)

Semantics are semi-controlled. Some terms are appropriate to multistep reactions, and can be used with or without explicit steps.
Schema Component Representation
<xsd:simpleType name="reactionTypeType" id="st.reactionTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="chainReaction"/>
<xsd:enumeration value="initiation"/>
<xsd:enumeration value="termination"/>
<xsd:enumeration value="reversible"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: refType

Super-types: xsd:string < refType (by restriction)
Sub-types:
Name refType
Content
  • Base XSD Type: string
  • pattern = ([A-Za-z_][A-Za-z0-9_\.\-]*:)?[A-Za-z_][A-Za-z0-9_\.\-]*
Documentation
A reference to an existing object.
A reference to an existing element in the document. The target of the ref attribute must exist. The test for validity will normally occur in the element's _appinfo_. Any DOM Node created from this element will normally be a reference to another Node, so that if the target node is modified a the dereferenced content is modified. At present there are no deep copy semantics hardcoded into the schema.
The semantic of reference are normally identical to an idType (e.g. "a123b"). Howevere there are some cases where compound references are required, such as "a123b:pq456". It is likely that this will be superseded at by RDF or Xpointer, but as long as we have non-uniqueIds this is a problem
Schema Component Representation
<xsd:simpleType name="refType" id="st.refType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="([A-Za-z_][A-Za-z0-9_\.\-]*:)?[A-Za-z_][A-Za-z0-9_\.\-]*"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: relatedEntryTypeType

Super-types: None
Sub-types: None
Name relatedEntryTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'parent'|'partitiveParent'|'child'|'partitiveChild'|'related'|'synonym'|'quasi-synonym'|'antonym'|'homonym'|'see'|'seeAlso'|'abbreviation'|'acronym'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Type of relatedEntry.
Type represents a the type of relationship in a relatedEntry element.
Schema Component Representation
<xsd:simpleType name="relatedEntryTypeType" id="st.relatedEntryTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="parent"/>
<xsd:enumeration value="partitiveParent"/>
<xsd:enumeration value="child"/>
<xsd:enumeration value="partitiveChild"/>
<xsd:enumeration value="related"/>
<xsd:enumeration value="synonym"/>
<xsd:enumeration value="quasi-synonym"/>
<xsd:enumeration value="antonym"/>
<xsd:enumeration value="homonym"/>
<xsd:enumeration value="see"/>
<xsd:enumeration value="seeAlso"/>
<xsd:enumeration value="abbreviation"/>
<xsd:enumeration value="acronym"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: repeatType

Super-types: xsd:string < repeatType (by restriction)
Sub-types: None
Name repeatType
Content
  • Base XSD Type: string
  • pattern = [A-z]+ [A-z0-9_\-\+]+ [A-z0-9_\-\+]+
Documentation
instruction to create repeat of the object.
The attribute contains an index, its start value (normally 1) and its end value as in "i 3 10" which would make 8 repeat of the object. In selected attribute values the string _i_ acts as a macro and would be replaced by the value of i. EXPERIMENTAL. It can also have variables as the values.
2006-05-20: PMR added.
Schema Component Representation
<xsd:simpleType name="repeatType" id="st.repeatType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-z]+ [A-z0-9_\-\+]+ [A-z0-9_\-\+]+"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: schemeType

Super-types: None
Sub-types: None
Name schemeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'unknown'|'sequence'|'choice'|'and'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The sequence of steps in a reactionList.
By default the reactions in a reactionStepList are assumed to take place in sequence (e.g. one or more products of reaction n are used in reaction n+1 or later. However there are cases where it is known that reactions take place in parallel (e.g. if there is no overlap of molecular identities). Alternatively there are points at which there are two or more competing reactions which may depend on conditions or concentrations. A small semi-controlled vocabulary is suggested.
Schema Component Representation
<xsd:simpleType name="schemeType" id="st.schemeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="unknown"/>
<xsd:enumeration value="sequence"/>
<xsd:enumeration value="choice"/>
<xsd:enumeration value="and"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: shapeType

Super-types: None
Sub-types: None
Name shapeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'rectangular'|'triangularDecreasing.'|'triangularIncreasing.'|'irregular'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Allowed shapes of arrayList.

Rectangular, triangular or irregular.
Schema Component Representation
<xsd:simpleType name="shapeType" id="st.shapeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="rectangular"/>
<xsd:enumeration value="triangularDecreasing."/>
<xsd:enumeration value="triangularIncreasing."/>
<xsd:enumeration value="irregular"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: sizeType

Super-types: xsd:nonNegativeInteger < sizeType (by restriction)
Sub-types: None
Name sizeType
Content
  • Base XSD Type: nonNegativeInteger
Documentation
The size of an array.
The size of an array. Redundant, but serves as a check for processing software (useful if delimiters are used).
Schema Component Representation
<xsd:simpleType name="sizeType" id="st.sizeType">
<xsd:restriction base="xsd:nonNegativeInteger"/>
</xsd:simpleType>
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Simple Type: spaceType

Super-types: None
Sub-types: None
Name spaceType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'real'|'k-space'|'Fourier'|'reciprocal'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Signifies real or reciprocal space.
Likely to be used on types such as lattice, plane, point.
Schema Component Representation
<xsd:simpleType name="spaceType" id="st.spaceType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="real"/>
<xsd:enumeration value="k-space"/>
<xsd:enumeration value="Fourier"/>
<xsd:enumeration value="reciprocal"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: spectrumTypeType

Super-types: None
Sub-types: None
Name spectrumTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'infrared'|'massSpectrum'|'NMR'|'UV/VIS'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
The type of the spectrum.
Schema Component Representation
<xsd:simpleType name="spectrumTypeType" id="st.spectrumTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="infrared"/>
<xsd:enumeration value="massSpectrum"/>
<xsd:enumeration value="NMR"/>
<xsd:enumeration value="UV/VIS"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: sphere3Type

Super-types: Local type definition < sphere3Type (by restriction)
Sub-types: None
Name sphere3Type
Content
  • List of: xsd:double
  • length = 4
Documentation
A sphere in 3-space.
Defined by 4 real numbers, conventionally a point3 at the centre of the sphere and a nonNegative scalar for the radius.
Schema Component Representation
<xsd:simpleType name="sphere3Type" id="st.sphere3Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:double"/>
</xsd:simpleType>
<xsd:length value="4"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: stateType

Super-types: None
Sub-types: None
Name stateType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'aqueous'|'gas'|'glass'|'liquid'|'nematic'|'smectic'|'solid'|'solidSolution'|'solution'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
State of a substance or property.
The state(s) of matter appropriate to a substance or property. It follows a partially controlled vocabulary. It can be extended through namespace codes to dictionaries.
Schema Component Representation
<xsd:simpleType name="stateType" id="st.stateType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<-- should be union with user-supplied -->
<xsd:enumeration value="aqueous"/>
<xsd:enumeration value="gas"/>
<xsd:enumeration value="glass"/>
<xsd:enumeration value="liquid"/>
<xsd:enumeration value="nematic"/>
<xsd:enumeration value="smectic"/>
<xsd:enumeration value="solid"/>
<xsd:enumeration value="solidSolution"/>
<xsd:enumeration value="solution"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: stereoType

Super-types: xsd:string < stereoType (by restriction)
Sub-types: None
Name stereoType
Content
  • Base XSD Type: string
  • value comes from list: {'C'|'T'|'W'|'H'|''}
Documentation
Bond stereochemistry as a string.
This is purely conventional. There is no default value. The emptyString attribute can be used to indicate a bond of unknown or unspecified type. The interpretation of this is outside the scope of CML-based algorithms. It may be accompanied by a convention attribute which links to a dictionary.
Schema Component Representation
<xsd:simpleType name="stereoType" id="st.stereoType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="C"/>
<xsd:enumeration value="T"/>
<xsd:enumeration value="W"/>
<xsd:enumeration value="H"/>
<xsd:enumeration value=""/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: stringArrayType

Super-types: None
Sub-types: None
Name stringArrayType
Content
  • List of: xsd:string
Documentation
An array of strings, separated by whitespace.
An array of strings, separated by whitespace. If the strings have embedded whitespace or may be empty (zero-length), a non-whitespace single-character delimiter must be used. At present no machine validation
Schema Component Representation
<xsd:simpleType name="stringArrayType" id="st.stringArrayType">
<xsd:list itemType="xsd:string"/>
</xsd:simpleType>
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Simple Type: substanceListTypeType

Super-types: xsd:string < substanceListTypeType (by restriction)
Sub-types: None
Name substanceListTypeType
Content
  • Base XSD Type: string
  • value comes from list: {'solution'|'mixture'|'other'}
Documentation
Type of the substanceList.
Extension is allowed through the "other" value.
Schema Component Representation
<xsd:simpleType name="substanceListTypeType" id="st.substanceListTypeType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="solution"/>
<xsd:enumeration value="mixture"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: tableTypeType

Super-types: None
Sub-types: None
Name tableTypeType
Content
  • Union of following types:
    • Locally defined type:
      • Base XSD Type: string
      • value comes from list: {'rowBased'|'arrayBased'|'contentBased'}
    • Locally defined type:
      • Base XSD Type: string
      • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Allowed types of table.

rowBased, arrayBased, contentBased.

2006-11-03: formlized 3 table types
Schema Component Representation
<xsd:simpleType name="tableTypeType" id="st.tableTypeType">
<xsd:union>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="rowBased"/>
<xsd:enumeration value="arrayBased"/>
<xsd:enumeration value="contentBased"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType>
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
</xsd:union>
</xsd:simpleType>
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Simple Type: tailType

Super-types: xsd:string < tailType (by restriction)
Sub-types: None
Name tailType
Content
  • Base XSD Type: string
  • pattern = [A-z][A-z0-9_]*
Documentation
The tail linker in a polymeric repeat unit

A polymeric chain may be described by liniing the tail of one repeat unit to the head or tail of another. The tail attribute indicates the atom id (normally on an atom of elementType="R") which acts as the tail

2006-05-20: PMR added
Schema Component Representation
<xsd:simpleType name="tailType" id="st.tailType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[A-z][A-z0-9_]*"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: torsionAngleType

Super-types: xsd:double < torsionAngleType (by restriction)
Sub-types: None
Name torsionAngleType
Content
  • Base XSD Type: double
  • -360.0 <= value <= 360.0
Documentation
The type of a torsion angle.
Schema Component Representation
<xsd:simpleType name="torsionAngleType" id="st.torsionAngleType">
<xsd:restriction base="xsd:double">
<xsd:minInclusive value="-360.0"/>
<xsd:maxInclusive value="360.0"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: unitListTypeType

Super-types: xsd:string < unitListTypeType (by restriction)
Sub-types: None
Name unitListTypeType
Content
  • Base XSD Type: string
  • value comes from list: {'unit'|'unitType'}
Documentation
Type of unitList.
Required to differentiate between the two types of unitList (units and unitTypes)
Schema Component Representation
<xsd:simpleType name="unitListTypeType" id="st.unitListTypeType">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="unit"/>
<xsd:enumeration value="unitType"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: unitsType

Super-types: xsd:string < namespaceRefType (by restriction) < unitsType (by restriction)
Sub-types: None
Name unitsType
Content
  • Base XSD Type: string
  • pattern = [A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*
Documentation
Scientific units.
These will be linked to dictionaries of units with conversion information, using namespaced references (e.g. si:m). Distinguish carefully from _unitType_ which is an element describing a type of a unit in a _unitList_.
Schema Component Representation
<xsd:simpleType name="unitsType" id="st.unitsType">
<xsd:restriction base="namespaceRefType"/>
</xsd:simpleType>
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Simple Type: vector3Type

Super-types: Local type definition < vector3Type (by restriction)
Sub-types: None
Name vector3Type
Content
  • List of: xsd:float
  • length = 3
Documentation
A vector in 3-space.
No constraints on magnitude (i.e. could be zero.
Schema Component Representation
<xsd:simpleType name="vector3Type" id="st.vector3Type">
<xsd:restriction>
<xsd:simpleType>
<xsd:list itemType="xsd:float"/>
</xsd:simpleType>
<xsd:length value="3"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: versionType

Super-types: xsd:string < versionType (by restriction)
Sub-types: None
Name versionType
Content
  • Base XSD Type: string
  • pattern = [0-9]+(\.[0-9]+[A-Za-z0-9\.\-_]*)*
Documentation
Version of a document or code.
Forms include 1, 0.9, 1.1.3, 1.2alpha, etc.
Schema Component Representation
<xsd:simpleType name="versionType" id="st.versionType">
<xsd:restriction base="xsd:string">
<xsd:pattern value="[0-9]+(\.[0-9]+[A-Za-z0-9\.\-_]*)*"/>
</xsd:restriction>
</xsd:simpleType>
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Simple Type: xmlElementType

Super-types: xsd:string < refType (by restriction) < xmlElementType (by restriction)
Sub-types: None
Name xmlElementType
Content
  • Base XSD Type: string
  • pattern = ([A-Za-z_][A-Za-z0-9_\.\-]*:)?[A-Za-z_][A-Za-z0-9_\.\-]*
Documentation
The name of an XMLElement.

(Distinguish from a chemical element as in elementTypeType). Currently used for assigning XMLElement types to references (e.g. to='a1' toType='atom'). Semantics are not controlled and in principle elements outside the CML tagSet could be used. Implementers cannot assume that namespace prefixes can be resolved and default usage is probably the local name.
Schema Component Representation
<xsd:simpleType name="xmlElementType" id="st.xmlElementType">
<xsd:restriction base="refType"/>
</xsd:simpleType>
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Attribute Group: abbreviation

Name abbreviation
XML Instance Representation
abbreviation="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="abbreviation" id="attGp.abbreviation">
<xsd:attribute name="abbreviation" type="xsd:string" id="att.abbreviation"/>
</xsd:attributeGroup>
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Attribute Group: actionOrder

Name actionOrder
XML Instance Representation
order="actionOrderType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="actionOrder" id="attGp.actionOrder">
<xsd:attribute name="order" type="actionOrderType" id="att.actionOrder"/>
</xsd:attributeGroup>
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Attribute Group: alternativeType

Name alternativeType
XML Instance Representation
type="alternativeTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="alternativeType" id="attGp.alternativeType">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="type" type="alternativeTypeType" id="att.alternativeType"/>
</xsd:attributeGroup>
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Attribute Group: angleUnits

Name angleUnits
XML Instance Representation
units="angleUnitsType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="angleUnits" id="attGp.angleUnits">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="units" type="angleUnitsType" id="att.angleUnits"/>
</xsd:attributeGroup>
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Attribute Group: atomIDArray

Name atomIDArray
XML Instance Representation
atomID="atomRefArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomIDArray" id="attGp.atomIDArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="atomID" type="atomRefArrayType" id="att.atomIDArray"/>
</xsd:attributeGroup>
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Attribute Group: atomMap

Name atomMap
XML Instance Representation
atomMap="idType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomMap" id="attGp.atomMap">
<xsd:attribute name="atomMap" type="idType" id="att.atomMap"/>
</xsd:attributeGroup>
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Attribute Group: atomRef

Name atomRef
XML Instance Representation
atomRef="atomRefType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomRef" id="attGp.atomRef">
<xsd:attribute name="atomRef" type="atomRefType" id="att.atomRef"/>
</xsd:attributeGroup>
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Attribute Group: atomRef1Array

Name atomRef1Array
XML Instance Representation
atomRef1="atomRefArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomRef1Array" id="attGp.atomRef1Array">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="atomRef1" type="atomRefArrayType" id="att.atomRef1Array"/>
</xsd:attributeGroup>
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Attribute Group: atomRef2Array

Name atomRef2Array
XML Instance Representation
atomRef2="atomRefArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomRef2Array" id="attGp.atomRef2Array">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="atomRef2" type="atomRefArrayType" id="att.atomRef2Array"/>
</xsd:attributeGroup>
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Attribute Group: atomRefArray

Name atomRefArray
XML Instance Representation
atomRefArray="atomRefArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomRefArray" id="attGp.atomRefArray">
<xsd:attribute name="atomRefArray" type="atomRefArrayType" id="att.atomRefArray"/>
</xsd:attributeGroup>
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Attribute Group: atomRefGroup

Name atomRefGroup
XML Instance Representation
atomRefGroup="atomIDType [0..1]"
Schema Component Representation
<xsd:attributeGroup name="atomRefGroup" id="attGp.atomRefGroup">
<xsd:attribute name="atomRefGroup" type="atomIDType" id="att.atomRefGroup"/>
</xsd:attributeGroup>
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Attribute Group: atomRefs

Name atomRefs
XML Instance Representation
atomRefs="atomRefArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomRefs" id="attGp.atomRefs">
<xsd:attribute name="atomRefs" type="atomRefArrayType" id="att.atomRefs"/>
</xsd:attributeGroup>
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Attribute Group: atomRefs2

Name atomRefs2
XML Instance Representation
atomRefs2="atomRefs2Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomRefs2" id="attGp.atomRefs2">
<xsd:attribute name="atomRefs2" type="atomRefs2Type" id="att.atomRefs2"/>
</xsd:attributeGroup>
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Attribute Group: atomRefs3

Name atomRefs3
XML Instance Representation
atomRefs3="atomRefs3Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomRefs3" id="attGp.atomRefs3">
<xsd:attribute name="atomRefs3" type="atomRefs3Type" id="att.atomRefs3"/>
</xsd:attributeGroup>
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Attribute Group: atomRefs4

Name atomRefs4
XML Instance Representation
atomRefs4="atomRefs4Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomRefs4" id="attGp.atomRefs4">
<xsd:attribute name="atomRefs4" type="atomRefs4Type" id="att.atomRefs4"/>
</xsd:attributeGroup>
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Attribute Group: atomSetRef

Name atomSetRef
XML Instance Representation
atomSetRef="refType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="atomSetRef" id="attGp.atomSetRef">
<xsd:attribute name="atomSetRef" type="refType" id="att.atomSetRef"/>
</xsd:attributeGroup>
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Attribute Group: bondIDArray

Name bondIDArray
XML Instance Representation
bondID="bondRefArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="bondIDArray" id="attGp.bondIDArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="bondID" type="bondRefArrayType" id="att.bondIDArray"/>
</xsd:attributeGroup>
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Attribute Group: bondMap

Name bondMap
XML Instance Representation
bondMap="xsd:QName [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="bondMap" id="attGp.bondMap">
<xsd:attribute name="bondMap" type="xsd:QName" id="att.bondMap"/>
</xsd:attributeGroup>
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Attribute Group: bondRef

Name bondRef
XML Instance Representation
bondRef="bondRefType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="bondRef" id="attGp.bondRef">
<xsd:attribute name="bondRef" type="bondRefType" id="att.bondRef"/>
</xsd:attributeGroup>
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Attribute Group: bondRefs

Name bondRefs
XML Instance Representation
bondRefs="bondRefArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="bondRefs" id="attGp.bondRefs">
<xsd:attribute name="bondRefs" type="bondRefArrayType" id="att.bondRefs"/>
</xsd:attributeGroup>
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Attribute Group: box3

Name box3
XML Instance Representation
box3="box3Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="box3" id="attGp.box3">
<xsd:attribute name="box3" type="box3Type" id="att.box3"/>
</xsd:attributeGroup>
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Attribute Group: builtin

Name builtin
XML Instance Representation
builtin="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="builtin" id="attGp.builtin">
<xsd:attribute name="builtin" type="xsd:string" id="att.builtin"/>
</xsd:attributeGroup>
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Attribute Group: cellParameterError

Name cellParameterError
XML Instance Representation
error="vector3Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="cellParameterError" id="attGp.cellParameterError">
<-- Note: name differs from attributeGroup name-->
<xsd:attribute name="error" type="vector3Type" id="att.cellParameterError"/>
</xsd:attributeGroup>
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Attribute Group: cellParameterType

Name cellParameterType
XML Instance Representation
type="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="cellParameterType" id="attGp.cellParameterType">
<-- Note: name differs from attributeGroup name-->
<xsd:attribute name="type" type="xsd:string" id="att.cellParameterType"/>
</xsd:attributeGroup>
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Attribute Group: chirality

Name chirality
XML Instance Representation
chirality="chiralityType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="chirality" id="attGp.chirality">
<xsd:attribute name="chirality" type="chiralityType" id="att.chirality"/>
</xsd:attributeGroup>
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Attribute Group: columns

Name columns
XML Instance Representation
columns="sizeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="columns" id="attGp.columns">
<xsd:attribute name="columns" type="sizeType" id="att.columns"/>
</xsd:attributeGroup>
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Attribute Group: concise

Name concise
XML Instance Representation
concise="formulaType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="concise" id="attGp.concise">
<xsd:attribute name="concise" type="formulaType" id="att.concise"/>
</xsd:attributeGroup>
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Attribute Group: constantToData

Name constantToData
XML Instance Representation
constantToData="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="constantToData" id="attGp.constantToData">
<xsd:attribute name="constantToData" type="xsd:double" id="att.constantToData" default="0.0"/>
</xsd:attributeGroup>
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Attribute Group: constantToSI

Name constantToSI
XML Instance Representation
constantToSI="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="constantToSI" id="attGp.constantToSI">
<xsd:attribute name="constantToSI" type="xsd:double" id="att.constantToSI"/>
</xsd:attributeGroup>
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Attribute Group: constraint

Name constraint
XML Instance Representation
constraint="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="constraint" id="attGp.constraint">
<xsd:attribute name="constraint" type="xsd:string" id="att.constraint"/>
</xsd:attributeGroup>
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Attribute Group: content

Name content
XML Instance Representation
content="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="content" id="attGp.content">
<xsd:attribute name="content" type="xsd:string" id="att.content"/>
</xsd:attributeGroup>
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Attribute Group: convention

Name convention
XML Instance Representation
convention="refType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="convention" id="attGp.convention">
<xsd:attribute name="convention" type="refType" id="att.convention"/>
</xsd:attributeGroup>
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Attribute Group: conventionValue

Name conventionValue
XML Instance Representation
conventionValue="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="conventionValue" id="attGp.conventionValue">
<xsd:attribute name="conventionValue" type="xsd:string" id="att.conventionValue"/>
</xsd:attributeGroup>
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Attribute Group: count

Name count
XML Instance Representation
count="positiveNumberType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="count" id="attGp.count">
<xsd:attribute name="count" type="positiveNumberType" id="att.count"/>
</xsd:attributeGroup>
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Attribute Group: countArray

Name countArray
XML Instance Representation
count="countArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="countArray" id="attGp.countArray">
<xsd:attribute name="count" type="countArrayType" id="att.countArray"/>
</xsd:attributeGroup>
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Attribute Group: countExpression

Name countExpression
XML Instance Representation
countExpression="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="countExpression" id="attGp.countExpression">
<xsd:attribute name="countExpression" type="xsd:string" id="att.countExpression"/>
</xsd:attributeGroup>
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Attribute Group: dataType

Name dataType
XML Instance Representation
dataType="dataTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="dataType" id="attGp.dataType">
<xsd:attribute name="dataType" type="dataTypeType" id="att.dataType"/>
</xsd:attributeGroup>
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Attribute Group: default

Name default
XML Instance Representation
default="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="default" id="attGp.default">
<xsd:attribute name="default" type="xsd:string" id="att.default"/>
</xsd:attributeGroup>
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Attribute Group: delete

Name delete
XML Instance Representation
delete="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="delete" id="attGp.delete">
<xsd:attribute name="delete" type="xsd:string" id="att.delete"/>
</xsd:attributeGroup>
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Attribute Group: delimiter

Name delimiter
XML Instance Representation
delimiter="delimiterType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="delimiter" id="attGp.delimiter">
<xsd:attribute name="delimiter" type="delimiterType" id="att.delimiter"/>
</xsd:attributeGroup>
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Attribute Group: dictionaryPrefix

Name dictionaryPrefix
XML Instance Representation
dictionaryPrefix="dictionaryPrefixType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="dictionaryPrefix" id="attGp.dictionaryPrefix">
<xsd:attribute name="dictionaryPrefix" type="dictionaryPrefixType" id="att.dictionaryPrefix"/>
</xsd:attributeGroup>
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Attribute Group: dictRef

Name dictRef
XML Instance Representation
dictRef="namespaceRefType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="dictRef" id="attGp.dictRef">
<xsd:attribute name="dictRef" type="namespaceRefType" id="att.dictRef"/>
</xsd:attributeGroup>
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Attribute Group: dimensionality

Name dimensionality
XML Instance Representation
dimensionality="xsd:positiveInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="dimensionality" id="attGp.dimensionality">
<xsd:attribute name="dimensionality" type="xsd:positiveInteger" id="att.dimensionality"/>
</xsd:attributeGroup>
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Attribute Group: dimensionBasis

Name dimensionBasis
XML Instance Representation
dimensionBasis="dimensionType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="dimensionBasis" id="attGp.dimensionBasis">
<xsd:attribute name="dimensionBasis" type="dimensionType" id="att.dimensionBasis"/>
</xsd:attributeGroup>
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Attribute Group: duration

Name duration
XML Instance Representation
duration="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="duration" id="attGp.duration">
<xsd:attribute name="duration" type="xsd:string" id="att.duration"/>
</xsd:attributeGroup>
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Attribute Group: eigenOrientation

Name eigenOrientation
XML Instance Representation
orientation="eigenOrientationType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="eigenOrientation" id="attGp.eigenOrientation">
<-- Note: name differs from attributeGroup name-->
<xsd:attribute name="orientation" type="eigenOrientationType" id="att.eigenOrientation"/>
</xsd:attributeGroup>
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Attribute Group: electronMap

Name electronMap
XML Instance Representation
electronMap="idType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="electronMap" id="attGp.electronMap">
<xsd:attribute name="electronMap" type="idType" id="att.electronMap"/>
</xsd:attributeGroup>
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Attribute Group: elementType

Name elementType
XML Instance Representation
elementType="elementTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="elementType" id="attGp.elementType">
<xsd:attribute name="elementType" type="elementTypeType" id="att.elementType"/>
</xsd:attributeGroup>
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Attribute Group: elementTypeArray

Name elementTypeArray
XML Instance Representation
elementType="elementTypeArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="elementTypeArray" id="attGp.elementTypeArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="elementType" type="elementTypeArrayType" id="att.elementTypeArray"/>
</xsd:attributeGroup>
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Attribute Group: end

Name end
XML Instance Representation
end="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="end" id="attGp.end">
<xsd:attribute name="end" type="xsd:string" id="att.end"/>
</xsd:attributeGroup>
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Attribute Group: endCondition

Name endCondition
XML Instance Representation
endCondition="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="endCondition" id="attGp.endCondition">
<xsd:attribute name="endCondition" type="xsd:string" id="att.endCondition"/>
</xsd:attributeGroup>
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Attribute Group: errorBasis

Name errorBasis
XML Instance Representation
errorBasis="errorBasisType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="errorBasis" id="attGp.errorBasis">
<xsd:attribute name="errorBasis" type="errorBasisType" id="att.errorBasis"/>
</xsd:attributeGroup>
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Attribute Group: errorValue

Name errorValue
XML Instance Representation
errorValue="errorValueType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="errorValue" id="attGp.errorValue">
<xsd:attribute name="errorValue" type="errorValueType" id="att.errorValue"/>
</xsd:attributeGroup>
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Attribute Group: errorValueArray

Name errorValueArray
XML Instance Representation
errorValueArray="errorValueArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="errorValueArray" id="attGp.errorValueArray">
<xsd:attribute name="errorValueArray" type="errorValueArrayType" id="att.errorValueArray"/>
</xsd:attributeGroup>
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Attribute Group: eval

Name eval
XML Instance Representation
eval="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="eval" id="attGp.eval">
<xsd:attribute name="eval" type="xsd:string" id="att.eval"/>
</xsd:attributeGroup>
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Attribute Group: fileId

Name fileId
XML Instance Representation
fileId="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="fileId" id="attGp.fileId">
<xsd:attribute name="fileId" type="xsd:string" id="att.fileId"/>
</xsd:attributeGroup>
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Attribute Group: form

Name form
XML Instance Representation
form="namespaceRefType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="form" id="attGp.form">
<xsd:attribute name="form" type="namespaceRefType" id="att.form"/>
</xsd:attributeGroup>
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Attribute Group: formalCharge

Name formalCharge
XML Instance Representation
formalCharge="formalChargeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="formalCharge" id="attGp.formalCharge">
<xsd:attribute name="formalCharge" type="formalChargeType" id="att.formalCharge"/>
</xsd:attributeGroup>
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Attribute Group: formalChargeArray

Name formalChargeArray
XML Instance Representation
formalCharge="formalChargeArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="formalChargeArray" id="attGp.formalChargeArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="formalCharge" type="formalChargeArrayType" id="att.formalChargeArray"/>
</xsd:attributeGroup>
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Attribute Group: format

Name format
XML Instance Representation
format="formatType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="format" id="attGp.format">
<xsd:attribute name="format" type="formatType" id="att.format"/>
</xsd:attributeGroup>
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Attribute Group: formula

Name formula
XML Instance Representation
formula="formulaType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="formula" id="attGp.formula">
<xsd:attribute name="formula" type="formulaType" id="att.formula"/>
</xsd:attributeGroup>
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Attribute Group: fractionDigits

Name fractionDigits
XML Instance Representation
fractionDigits="xsd:nonNegativeInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="fractionDigits" id="attGp.fractionDigits">
<xsd:attribute name="fractionDigits" type="xsd:nonNegativeInteger" id="att.fractionDigits"/>
</xsd:attributeGroup>
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Attribute Group: from

Name from
XML Instance Representation
from="refType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="from" id="attGp.from">
<xsd:attribute name="from" type="refType" id="att.from"/>
</xsd:attributeGroup>
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Attribute Group: fromContext

Name fromContext
XML Instance Representation
fromContext="idType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="fromContext" id="attGp.fromContext">
<xsd:attribute name="fromContext" type="idType" id="att.fromContext"/>
</xsd:attributeGroup>
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Attribute Group: fromSet

Name fromSet
XML Instance Representation
fromSet="idArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="fromSet" id="attGp.fromSet">
<xsd:attribute name="fromSet" type="idArrayType" id="att.fromSet"/>
</xsd:attributeGroup>
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Attribute Group: fromType

Name fromType
XML Instance Representation
fromType="xmlElementType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="fromType" id="attGp.fromType">
<xsd:attribute name="fromType" type="xmlElementType" id="att.fromType"/>
</xsd:attributeGroup>
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Attribute Group: ft

Name ft
XML Instance Representation
ft="ftType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="ft" id="attGp.ft">
<xsd:attribute name="ft" type="ftType" id="att.ft" default="none"/>
</xsd:attributeGroup>
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Attribute Group: href

Name href
XML Instance Representation
href="xsd:anyURI [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="href" id="attGp.href">
<xsd:attribute name="href" type="xsd:anyURI" id="att.href"/>
</xsd:attributeGroup>
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Attribute Group: hydrogenCount

Name hydrogenCount
XML Instance Representation
hydrogenCount="hydrogenCountType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="hydrogenCount" id="attGp.hydrogenCount">
<xsd:attribute name="hydrogenCount" type="hydrogenCountType" id="att.hydrogenCount"/>
</xsd:attributeGroup>
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Attribute Group: hydrogenCountArray

Name hydrogenCountArray
XML Instance Representation
hydrogenCount="hydrogenCountArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="hydrogenCountArray" id="attGp.hydrogenCountArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="hydrogenCount" type="hydrogenCountArrayType" id="att.hydrogenCountArray"/>
</xsd:attributeGroup>
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Attribute Group: id

Name id
XML Instance Representation
id="idType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="id" id="attGp.id">
<xsd:attribute name="id" type="idType" id="att.id"/>
</xsd:attributeGroup>
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Attribute Group: idgen

Name idgen
XML Instance Representation
idgen="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="idgen" id="attGp.idgen">
<xsd:attribute name="idgen" type="xsd:string" id="att.idgen"/>
</xsd:attributeGroup>
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Attribute Group: inherit

Name inherit
XML Instance Representation
inherit="inheritType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="inherit" id="attGp.inherit">
<xsd:attribute name="inherit" type="inheritType" id="att.inherit"/>
</xsd:attributeGroup>
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Attribute Group: inline

Name inline
XML Instance Representation
inline="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="inline" id="attGp.inline">
<xsd:attribute name="inline" type="xsd:string" id="att.inline"/>
</xsd:attributeGroup>
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Attribute Group: integral

Name integral
XML Instance Representation
integral="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="integral" id="attGp.integral">
<xsd:attribute name="integral" type="xsd:string" id="att.integral"/>
</xsd:attributeGroup>
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Attribute Group: irreducibleRepresentation

Name irreducibleRepresentation
XML Instance Representation
irreducibleRepresentation="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="irreducibleRepresentation" id="attGp.irreducibleRepresentation">
<xsd:attribute name="irreducibleRepresentation" type="xsd:string" id="att.irreducibleRepresentation"/>
</xsd:attributeGroup>
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Attribute Group: isotope

Name isotope
XML Instance Representation
isotope="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="isotope" id="attGp.isotope">
<xsd:attribute name="isotope" type="xsd:double" id="att.isotope"/>
</xsd:attributeGroup>
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Attribute Group: isotopeListRef

Name isotopeListRef
XML Instance Representation
isotopeListRef="idType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="isotopeListRef" id="attGp.isotopeListRef">
<xsd:attribute name="isotopeListRef" type="idType" id="att.isotopeListRef"/>
</xsd:attributeGroup>
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Attribute Group: isotopeNumber

Name isotopeNumber
XML Instance Representation
isotopeNumber="xsd:positiveInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="isotopeNumber" id="attGp.isotopeNumber">
<xsd:attribute name="isotopeNumber" type="xsd:positiveInteger" id="att.isotopeNumber"/>
</xsd:attributeGroup>
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Attribute Group: isotopeRef

Name isotopeRef
XML Instance Representation
isotopeRef="refType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="isotopeRef" id="attGp.isotopeRef">
<xsd:attribute name="isotopeRef" type="refType" id="att.isotopeRef"/>
</xsd:attributeGroup>
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Attribute Group: isSI

Name isSI
XML Instance Representation
isSI="xsd:boolean [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="isSI" id="attGp.isSI">
<xsd:attribute name="isSI" type="xsd:boolean" id="att.isSI"/>
</xsd:attributeGroup>
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Attribute Group: kpoint

Name kpoint
XML Instance Representation
kpoint="vector3Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="kpoint" id="attGp.kpoint">
<xsd:attribute name="kpoint" type="vector3Type" id="att.kpoint"/>
</xsd:attributeGroup>
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Attribute Group: kpointRef

Name kpointRef
XML Instance Representation
kpointRef="refType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="kpointRef" id="attGp.kpointRef">
<xsd:attribute name="kpointRef" type="refType" id="att.kpointRef"/>
</xsd:attributeGroup>
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Attribute Group: l

Name l
XML Instance Representation
l="xsd:nonNegativeInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="l" id="attGp.l">
<xsd:attribute name="l" type="xsd:nonNegativeInteger" id="att.l"/>
</xsd:attributeGroup>
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Attribute Group: label

Name label
XML Instance Representation
label="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="label" id="attGp.label">
<xsd:attribute name="label" type="xsd:string" id="att.label"/>
</xsd:attributeGroup>
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Attribute Group: latticeType

Name latticeType
XML Instance Representation
latticeType="latticeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="latticeType" id="attGp.latticeType">
<xsd:attribute name="latticeType" type="latticeType" id="att.latticeType"/>
</xsd:attributeGroup>
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Attribute Group: length

Name length
XML Instance Representation
length="xsd:nonNegativeInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="length" id="attGp.length">
<xsd:attribute name="length" type="xsd:nonNegativeInteger" id="att.length"/>
</xsd:attributeGroup>
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Attribute Group: linkType

Name linkType
XML Instance Representation
linkType="linkTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="linkType" id="attGp.linkType">
<xsd:attribute name="linkType" type="linkTypeType" id="att.linkType"/>
</xsd:attributeGroup>
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Attribute Group: list

Name list
XML Instance Representation
list="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="list" id="attGp.list">
<xsd:attribute name="list" type="xsd:string" id="att.list"/>
</xsd:attributeGroup>
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Attribute Group: lm

Name lm
XML Instance Representation
lm="lmType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="lm" id="attGp.lm">
<xsd:attribute name="lm" type="lmType" id="att.lm"/>
</xsd:attributeGroup>
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Attribute Group: m

Name m
XML Instance Representation
m="xsd:integer [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="m" id="attGp.m">
<xsd:attribute name="m" type="xsd:integer" id="att.m"/>
</xsd:attributeGroup>
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Attribute Group: mandatoryId

Name mandatoryId
XML Instance Representation
id="idType [1] ?"
Schema Component Representation
<xsd:attributeGroup name="mandatoryId" id="attGp.mandatoryId">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="id" type="idType" id="att.mandatoryId" use="required"/>
</xsd:attributeGroup>
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Attribute Group: matrixType

Name matrixType
XML Instance Representation
matrixType="matrixType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="matrixType" id="attGp.matrixType">
<xsd:attribute name="matrixType" type="matrixType" id="att.matrixType"/>
</xsd:attributeGroup>
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Attribute Group: max

Name max
XML Instance Representation
max="maxType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="max" id="attGp.max">
<xsd:attribute name="max" type="maxType" id="att.max"/>
</xsd:attributeGroup>
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Attribute Group: maxExclusive

Name maxExclusive
XML Instance Representation
maxExclusive="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="maxExclusive" id="attGp.maxExclusive">
<xsd:attribute name="maxExclusive" type="xsd:double" id="att.maxExclusive"/>
</xsd:attributeGroup>
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Attribute Group: maxInclusive

Name maxInclusive
XML Instance Representation
maxInclusive="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="maxInclusive" id="attGp.maxInclusive">
<xsd:attribute name="maxInclusive" type="xsd:double" id="att.maxInclusive"/>
</xsd:attributeGroup>
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Attribute Group: maxLength

Name maxLength
XML Instance Representation
maxLength="xsd:positiveInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="maxLength" id="attGp.maxLength">
<xsd:attribute name="maxLength" type="xsd:positiveInteger" id="att.maxLength"/>
</xsd:attributeGroup>
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Attribute Group: maxValueArray

Name maxValueArray
XML Instance Representation
maxValueArray="floatArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="maxValueArray" id="attGp.maxValueArray">
<xsd:attribute name="maxValueArray" type="floatArrayType" id="att.maxValueArray"/>
</xsd:attributeGroup>
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Attribute Group: measurement

Name measurement
XML Instance Representation
measurement="measurementType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="measurement" id="attGp.measurement">
<xsd:attribute name="measurement" type="measurementType" id="att.measurement"/>
</xsd:attributeGroup>
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Attribute Group: metadataType

Name metadataType
XML Instance Representation
name="metadataType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="metadataType" id="attGp.metadataType">
<-- Note: name differs from attributeGroup name-->
<xsd:attribute name="name" type="metadataType" id="att.metadataType"/>
</xsd:attributeGroup>
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Attribute Group: min

Name min
XML Instance Representation
min="minType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="min" id="attGp.min">
<xsd:attribute name="min" type="minType" id="att.min"/>
</xsd:attributeGroup>
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Attribute Group: minExclusive

Name minExclusive
XML Instance Representation
minExclusive="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="minExclusive" id="attGp.minExclusive">
<xsd:attribute name="minExclusive" type="xsd:double" id="att.minExclusive"/>
</xsd:attributeGroup>
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Attribute Group: minInclusive

Name minInclusive
XML Instance Representation
minInclusive="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="minInclusive" id="attGp.minInclusive">
<xsd:attribute name="minInclusive" type="xsd:double" id="att.minInclusive"/>
</xsd:attributeGroup>
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Attribute Group: minLength

Name minLength
XML Instance Representation
minLength="xsd:nonNegativeInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="minLength" id="attGp.minLength">
<xsd:attribute name="minLength" type="xsd:nonNegativeInteger" id="att.minLength"/>
</xsd:attributeGroup>
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Attribute Group: minValueArray

Name minValueArray
XML Instance Representation
minValueArray="floatArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="minValueArray" id="attGp.minValueArray">
<xsd:attribute name="minValueArray" type="floatArrayType" id="att.minValueArray"/>
</xsd:attributeGroup>
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Attribute Group: moleculeRef

Name moleculeRef
XML Instance Representation
moleculeRef="moleculeRefType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="moleculeRef" id="attGp.moleculeRef">
<xsd:attribute name="moleculeRef" type="moleculeRefType" id="att.moleculeRef"/>
</xsd:attributeGroup>
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Attribute Group: moleculeRefs

Name moleculeRefs
XML Instance Representation
moleculeRefs="moleculeRefArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="moleculeRefs" id="attGp.moleculeRefs">
<xsd:attribute name="moleculeRefs" type="moleculeRefArrayType" id="att.moleculeRefs"/>
</xsd:attributeGroup>
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Attribute Group: moleculeRefs2

Name moleculeRefs2
XML Instance Representation
moleculeRefs2="moleculeRefs2Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="moleculeRefs2" id="attGp.moleculeRefs2">
<xsd:attribute name="moleculeRefs2" type="moleculeRefs2Type" id="att.moleculeRefs2"/>
</xsd:attributeGroup>
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Attribute Group: multiplierToData

Name multiplierToData
XML Instance Representation
multiplierToData="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="multiplierToData" id="attGp.multiplierToData">
<xsd:attribute name="multiplierToData" type="xsd:double" id="att.multiplierToData" default="1.0"/>
</xsd:attributeGroup>
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Attribute Group: multiplierToSI

Name multiplierToSI
XML Instance Representation
multiplierToSI="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="multiplierToSI" id="attGp.multiplierToSI">
<xsd:attribute name="multiplierToSI" type="xsd:double" id="att.multiplierToSI"/>
</xsd:attributeGroup>
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Attribute Group: n

Name n
XML Instance Representation
n="xsd:nonNegativeInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="n" id="attGp.n">
<xsd:attribute name="n" type="xsd:nonNegativeInteger" id="att.n"/>
</xsd:attributeGroup>
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Attribute Group: name

Name name
XML Instance Representation
name="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="name" id="attGp.name">
<xsd:attribute name="name" type="xsd:string" id="att.name"/>
</xsd:attributeGroup>
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Attribute Group: namespace

Name namespace
XML Instance Representation
namespace="namespaceType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="namespace" id="attGp.namespace">
<xsd:attribute name="namespace" type="namespaceType" id="att.namespace"/>
</xsd:attributeGroup>
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Attribute Group: number

Name number
XML Instance Representation
number="xsd:nonNegativeInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="number" id="attGp.number">
<xsd:attribute name="number" type="xsd:nonNegativeInteger" id="att.number"/>
</xsd:attributeGroup>
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Attribute Group: objectClass

Name objectClass
XML Instance Representation
objectClass="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="objectClass" id="attGp.objectClass">
<xsd:attribute name="objectClass" type="xsd:string" id="att.objectClass"/>
</xsd:attributeGroup>
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Attribute Group: occupancy

Name occupancy
XML Instance Representation
occupancy="occupancyType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="occupancy" id="attGp.occupancy">
<xsd:attribute name="occupancy" type="occupancyType" id="att.occupancy"/>
</xsd:attributeGroup>
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Attribute Group: occupancyArray

Name occupancyArray
XML Instance Representation
occupancy="occupancyArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="occupancyArray" id="attGp.occupancyArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="occupancy" type="occupancyArrayType" id="att.occupancyArray"/>
</xsd:attributeGroup>
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Attribute Group: order

Name order
XML Instance Representation
order="orderType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="order" id="attGp.order">
<xsd:attribute name="order" type="orderType" id="att.order"/>
</xsd:attributeGroup>
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Attribute Group: orderArray

Name orderArray
XML Instance Representation
order="orderArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="orderArray" id="attGp.orderArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="order" type="orderArrayType" id="att.orderArray"/>
</xsd:attributeGroup>
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Attribute Group: parameterName

Name parameterName
XML Instance Representation
parameterName="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="parameterName" id="attGp.parameterName">
<xsd:attribute name="parameterName" type="xsd:string" id="att.parameterName"/>
</xsd:attributeGroup>
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Attribute Group: parentAttribute

Name parentAttribute
XML Instance Representation
parentAttribute="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="parentAttribute" id="attGp.parentAttribute">
<xsd:attribute name="parentAttribute" type="xsd:string" id="att.parentAttribute"/>
</xsd:attributeGroup>
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Attribute Group: parentSI

Name parentSI
XML Instance Representation
parentSI="namespaceRefType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="parentSI" id="attGp.parentSI">
<xsd:attribute name="parentSI" type="namespaceRefType" id="att.parentSI"/>
</xsd:attributeGroup>
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Attribute Group: pattern

Name pattern
XML Instance Representation
pattern="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="pattern" id="attGp.pattern">
<xsd:attribute name="pattern" type="xsd:string" id="att.pattern"/>
</xsd:attributeGroup>
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Attribute Group: peakHeight

Name peakHeight
XML Instance Representation
peakHeight="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="peakHeight" id="attGp.peakHeight">
<xsd:attribute name="peakHeight" type="xsd:double" id="att.peakHeight"/>
</xsd:attributeGroup>
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Attribute Group: peakMultiplicity

Name peakMultiplicity
XML Instance Representation
peakMultiplicity="peakMultiplicityType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="peakMultiplicity" id="attGp.peakMultiplicity">
<xsd:attribute name="peakMultiplicity" type="peakMultiplicityType" id="att.peakMultiplicity"/>
</xsd:attributeGroup>
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Attribute Group: peakShape

Name peakShape
XML Instance Representation
peakShape="peakShapeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="peakShape" id="attGp.peakShape">
<xsd:attribute name="peakShape" type="peakShapeType" id="att.peakShape"/>
</xsd:attributeGroup>
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Attribute Group: peakStructureType

Name peakStructureType
XML Instance Representation
type="peakStructureTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="peakStructureType" id="attGp.peakStructureType">
<xsd:attribute name="type" type="peakStructureTypeType" id="att.peakStructureType"/>
</xsd:attributeGroup>
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Attribute Group: peakUnits

Name peakUnits
XML Instance Representation
peakUnits="unitsType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="peakUnits" id="attGp.peakUnits">
<xsd:attribute name="peakUnits" type="unitsType" id="att.peakUnits"/>
</xsd:attributeGroup>
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Attribute Group: periodic

Name periodic
XML Instance Representation
periodic="xsd:boolean [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="periodic" id="attGp.periodic">
<xsd:attribute name="periodic" type="xsd:boolean" id="att.periodic" default="true"/>
</xsd:attributeGroup>
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Attribute Group: periodicity

Name periodicity
XML Instance Representation
periodicity="xsd:positiveInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="periodicity" id="attGp.periodicity">
<xsd:attribute name="periodicity" type="xsd:positiveInteger" id="att.periodicity"/>
</xsd:attributeGroup>
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Attribute Group: point3

Name point3
XML Instance Representation
point3="point3Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="point3" id="attGp.point3">
<xsd:attribute name="point3" type="point3Type" id="att.point3"/>
</xsd:attributeGroup>
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Attribute Group: pointGroup

Name pointGroup
XML Instance Representation
pointGroup="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="pointGroup" id="attGp.pointGroup">
<xsd:attribute name="pointGroup" type="xsd:string" id="att.pointGroup"/>
</xsd:attributeGroup>
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Attribute Group: pointGroupMultiplicity

Name pointGroupMultiplicity
XML Instance Representation
pointGroupMultiplicity="xsd:positiveInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="pointGroupMultiplicity" id="attGp.pointGroupMultiplicity">
<xsd:attribute name="pointGroupMultiplicity" type="xsd:positiveInteger" id="att.pointGroupMultiplicity"/>
</xsd:attributeGroup>
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Attribute Group: power

Name power
XML Instance Representation
power="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="power" id="attGp.power">
<xsd:attribute name="power" type="xsd:double" id="att.power"/>
</xsd:attributeGroup>
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Attribute Group: powerRequired

Name powerRequired
XML Instance Representation
power="xsd:double [1] ?"
Schema Component Representation
<xsd:attributeGroup name="powerRequired" id="attGp.powerRequired">
<-- this is awful - but I can't find how to add required otherwise -->
<xsd:attribute name="power" type="xsd:double" use="required" id="att.powerRequired"/>
</xsd:attributeGroup>
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Attribute Group: preserve

Name preserve
XML Instance Representation
preserve="xsd:boolean [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="preserve" id="attGp.preserve">
<xsd:attribute name="preserve" type="xsd:boolean" id="att.preserve"/>
</xsd:attributeGroup>
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Attribute Group: process

Name process
XML Instance Representation
process="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="process" id="attGp.process">
<xsd:attribute name="process" type="xsd:string" id="att.process"/>
</xsd:attributeGroup>
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Attribute Group: ratio

Name ratio
XML Instance Representation
ratio="occupancyType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="ratio" id="attGp.ratio">
<xsd:attribute name="ratio" type="occupancyType" id="att.ratio"/>
</xsd:attributeGroup>
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Attribute Group: reactionFormat

Name reactionFormat
XML Instance Representation
format="reactionFormatType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="reactionFormat" id="attGp.reactionFormat">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="format" type="reactionFormatType" id="att.reactionFormat"/>
</xsd:attributeGroup>
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Attribute Group: reactionRole

Name reactionRole
XML Instance Representation
role="reactionRoleType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="reactionRole" id="attGp.reactionRole">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="role" type="reactionRoleType" id="att.reactionRole"/>
</xsd:attributeGroup>
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Attribute Group: reactionStepListType

Name reactionStepListType
XML Instance Representation
type="reactionStepListTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="reactionStepListType" id="attGp.reactionStepListType">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="type" type="reactionStepListTypeType" id="att.reactionStepListType" default="consecutive"/>
</xsd:attributeGroup>
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Attribute Group: reactionType

Name reactionType
XML Instance Representation
type="reactionTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="reactionType" id="attGp.reactionType">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="type" type="reactionTypeType" id="att.reactionType"/>
</xsd:attributeGroup>
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Attribute Group: recommendedUnits

Name recommendedUnits
XML Instance Representation
recommendedUnits="unitsType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="recommendedUnits" id="attGp.recommendedUnits">
<xsd:attribute name="recommendedUnits" type="unitsType" id="att.recommendedUnits"/>
</xsd:attributeGroup>
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Attribute Group: ref

Name ref
XML Instance Representation
ref="refType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="ref" id="attGp.ref">
<xsd:attribute name="ref" type="refType" id="att.ref"/>
</xsd:attributeGroup>
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Attribute Group: regionRefs

Name regionRefs
XML Instance Representation
regionRefs="refType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="regionRefs" id="attGp.regionRefs">
<xsd:attribute name="regionRefs" type="refType" id="att.regionRefs"/>
</xsd:attributeGroup>
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Attribute Group: relatedEntryType

Name relatedEntryType
XML Instance Representation
type="relatedEntryTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="relatedEntryType" id="attGp.relatedEntryType">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="type" type="relatedEntryTypeType" id="att.relatedEntryType"/>
</xsd:attributeGroup>
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Attribute Group: role

Name role
XML Instance Representation
role="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="role" id="attGp.role">
<xsd:attribute name="role" type="xsd:string" id="att.role"/>
</xsd:attributeGroup>
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Attribute Group: rows

Name rows
XML Instance Representation
rows="sizeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="rows" id="attGp.rows">
<xsd:attribute name="rows" type="sizeType" id="att.rows"/>
</xsd:attributeGroup>
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Attribute Group: scheme

Name scheme
XML Instance Representation
scheme="schemeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="scheme" id="attGp.scheme">
<xsd:attribute name="scheme" type="schemeType" id="att.reactionStepList.scheme" default="sequence"/>
</xsd:attributeGroup>
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Attribute Group: serial

Name serial
XML Instance Representation
serial="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="serial" id="attGp.serial">
<xsd:attribute name="serial" type="xsd:string" id="att.serial"/>
</xsd:attributeGroup>
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Attribute Group: shape

Name shape
XML Instance Representation
shape="shapeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="shape" id="attGp.shape">
<xsd:attribute name="shape" type="shapeType" id="att.shape"/>
</xsd:attributeGroup>
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Attribute Group: siNamespace

Name siNamespace
XML Instance Representation
siNamespace="namespaceType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="siNamespace" id="attGp.siNamespace">
<xsd:attribute name="siNamespace" type="namespaceType" id="att.siNamespace"/>
</xsd:attributeGroup>
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Attribute Group: siNamespaceArray

Name siNamespaceArray
XML Instance Representation
siNamespaceArray="namespaceArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="siNamespaceArray" id="attGp.siNamespaceArray">
<xsd:attribute name="siNamespaceArray" type="namespaceArrayType" id="att.siNamespaceArray"/>
</xsd:attributeGroup>
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Attribute Group: size

Name size
XML Instance Representation
size="sizeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="size" id="attGp.size">
<xsd:attribute name="size" type="sizeType" id="att.size"/>
</xsd:attributeGroup>
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Attribute Group: spaceGroup

Name spaceGroup
XML Instance Representation
spaceGroup="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="spaceGroup" id="attGp.spaceGroup">
<xsd:attribute name="spaceGroup" type="xsd:string" id="att.spaceGroup"/>
</xsd:attributeGroup>
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Attribute Group: spaceGroupMultiplicity

Name spaceGroupMultiplicity
XML Instance Representation
spaceGroupMultiplicity="xsd:positiveInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="spaceGroupMultiplicity" id="attGp.spaceGroupMultiplicity">
<xsd:attribute name="spaceGroupMultiplicity" type="xsd:positiveInteger" id="att.spaceGroupMultiplicity"/>
</xsd:attributeGroup>
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Attribute Group: spaceType

Name spaceType
XML Instance Representation
spaceType="spaceType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="spaceType" id="attGp.spaceType">
<xsd:attribute name="spaceType" type="spaceType" id="att.spaceType"/>
</xsd:attributeGroup>
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Attribute Group: spectrumType

Name spectrumType
XML Instance Representation
type="spectrumTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="spectrumType" id="attGp.spectrumType">
<xsd:attribute name="type" type="spectrumTypeType" id="att.spectrumType"/>
</xsd:attributeGroup>
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Attribute Group: sphere3

Name sphere3
XML Instance Representation
sphere3="sphere3Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="sphere3" id="attGp.sphere3">
<xsd:attribute name="sphere3" type="sphere3Type" id="att.sphere3"/>
</xsd:attributeGroup>
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Attribute Group: spin

Name spin
XML Instance Representation
spin="isotopicSpinType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="spin" id="attGp.spin">
<xsd:attribute name="spin" type="isotopicSpinType" id="att.spin"/>
</xsd:attributeGroup>
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Attribute Group: spinMultiplicity

Name spinMultiplicity
XML Instance Representation
spinMultiplicity="xsd:positiveInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="spinMultiplicity" id="attGp.spinMultiplicity">
<xsd:attribute name="spinMultiplicity" type="xsd:positiveInteger" id="att.spinMultiplicity"/>
</xsd:attributeGroup>
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Attribute Group: start

Name start
XML Instance Representation
start="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="start" id="attGp.start">
<xsd:attribute name="start" type="xsd:string" id="att.start"/>
</xsd:attributeGroup>
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Attribute Group: startCondition

Name startCondition
XML Instance Representation
startCondition="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="startCondition" id="attGp.startCondition">
<xsd:attribute name="startCondition" type="xsd:string" id="att.startCondition"/>
</xsd:attributeGroup>
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Attribute Group: state

Name state
XML Instance Representation
state="stateType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="state" id="attGp.state">
<xsd:attribute name="state" type="stateType" id="att.state"/>
</xsd:attributeGroup>
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Attribute Group: step

Name step
XML Instance Representation
step="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="step" id="attGp.step">
<xsd:attribute name="step" type="xsd:string" id="att.step"/>
</xsd:attributeGroup>
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Attribute Group: substanceListType

Name substanceListType
XML Instance Representation
type="substanceListTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="substanceListType" id="attGp.substanceListType">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="type" type="substanceListTypeType" id="att.substanceListType"/>
</xsd:attributeGroup>
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Attribute Group: substitute

Name substitute
XML Instance Representation
substitute="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="substitute" id="attGp.substitute">
<xsd:attribute name="substitute" type="xsd:string" id="att.substitute"/>
</xsd:attributeGroup>
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Attribute Group: symbol

Name symbol
XML Instance Representation
symbol="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="symbol" id="attGp.symbol">
<xsd:attribute name="symbol" type="xsd:string" id="att.symbol"/>
</xsd:attributeGroup>
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Attribute Group: symmetryOriented

Name symmetryOriented
XML Instance Representation
symmetryOriented="xsd:boolean [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="symmetryOriented" id="attGp.symmetryOriented">
<xsd:attribute name="symmetryOriented" type="xsd:boolean" id="att.symmetryOriented"/>
</xsd:attributeGroup>
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Attribute Group: tableType

Name tableType
XML Instance Representation
tableType="tableTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="tableType" id="attGp.tableType">
<xsd:attribute name="tableType" type="tableTypeType" id="att.tableType"/>
</xsd:attributeGroup>
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Attribute Group: tautomeric

Name tautomeric
XML Instance Representation
tautomeric="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="tautomeric" id="attGp.tautomeric">
<xsd:attribute name="tautomeric" type="xsd:string" id="att.tautomeric"/>
</xsd:attributeGroup>
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Attribute Group: term

Name term
XML Instance Representation
term="xsd:string [1] ?"
Schema Component Representation
<xsd:attributeGroup name="term" id="attGp.term">
<xsd:attribute name="term" type="xsd:string" id="att.term" use="required"/>
</xsd:attributeGroup>
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Attribute Group: test

Name test
XML Instance Representation
test="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="test" id="attGp.test">
<xsd:attribute name="test" type="xsd:string" id="att.test"/>
</xsd:attributeGroup>
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Attribute Group: title

Name title
XML Instance Representation
title="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="title" id="attGp.title">
<xsd:attribute name="title" type="xsd:string" id="att.title"/>
</xsd:attributeGroup>
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Attribute Group: to

Name to
XML Instance Representation
to="refType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="to" id="attGp.to">
<xsd:attribute name="to" type="refType" id="att.to"/>
</xsd:attributeGroup>
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Attribute Group: toContext

Name toContext
XML Instance Representation
toContext="idType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="toContext" id="attGp.toContext">
<xsd:attribute name="toContext" type="idType" id="att.toContext"/>
</xsd:attributeGroup>
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Attribute Group: toSet

Name toSet
XML Instance Representation
toSet="idArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="toSet" id="attGp.toSet">
<xsd:attribute name="toSet" type="idArrayType" id="att.toSet"/>
</xsd:attributeGroup>
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Attribute Group: totalDigits

Name totalDigits
XML Instance Representation
totalDigits="xsd:positiveInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="totalDigits" id="attGp.totalDigits">
<xsd:attribute name="totalDigits" type="xsd:positiveInteger" id="att.totalDigits"/>
</xsd:attributeGroup>
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Attribute Group: toType

Name toType
XML Instance Representation
toType="xmlElementType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="toType" id="attGp.toType">
<xsd:attribute name="toType" type="xmlElementType" id="att.toType"/>
</xsd:attributeGroup>
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Attribute Group: type

Name type
XML Instance Representation
type="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="type" id="attGp.type">
<xsd:attribute name="type" type="xsd:string" id="att.type"/>
</xsd:attributeGroup>
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Attribute Group: unitListType

Name unitListType
XML Instance Representation
type="unitListTypeType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="unitListType" id="attGp.unitListType">
<xsd:attribute name="type" type="unitListTypeType" id="att.unitListType"/>
</xsd:attributeGroup>
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Attribute Group: units

Name units
XML Instance Representation
units="unitsType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="units" id="attGp.units">
<xsd:attribute name="units" type="unitsType" id="att.units"/>
</xsd:attributeGroup>
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Attribute Group: unitsRef

Name unitsRef
XML Instance Representation
unitsRef="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="unitsRef" id="attGp.unitsRef">
<xsd:attribute name="unitsRef" type="xsd:string" id="att.unitsRef"/>
</xsd:attributeGroup>
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Attribute Group: unitType

Name unitType
XML Instance Representation
unitType="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="unitType" id="attGp.unitType">
<xsd:attribute name="unitType" type="xsd:string" id="att.unitType"/>
</xsd:attributeGroup>
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Attribute Group: value

Name value
XML Instance Representation
value="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="value" id="attGp.value">
<xsd:attribute name="value" type="xsd:string" id="att.value"/>
</xsd:attributeGroup>
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Attribute Group: vector3

Name vector3
XML Instance Representation
vector3="vector3Type [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="vector3" id="attGp.vector3">
<xsd:attribute name="vector3" type="vector3Type" id="att.vector3"/>
</xsd:attributeGroup>
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Attribute Group: version

Name version
XML Instance Representation
version="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="version" id="attGp.version">
<xsd:attribute name="version" type="xsd:string" id="att.version"/>
</xsd:attributeGroup>
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Attribute Group: weight

Name weight
XML Instance Representation
weight="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="weight" id="attGp.weight">
<xsd:attribute name="weight" type="xsd:double" id="att.weight"/>
</xsd:attributeGroup>
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Attribute Group: whiteSpace

Name whiteSpace
XML Instance Representation
whiteSpace="xsd:string [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="whiteSpace" id="attGp.whiteSpace">
<xsd:attribute name="whiteSpace" type="xsd:string" id="att.whiteSpace"/>
</xsd:attributeGroup>
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Attribute Group: x2

Name x2
XML Instance Representation
x2="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="x2" id="attGp.x2">
<xsd:attribute name="x2" type="xsd:double" id="att.x2"/>
</xsd:attributeGroup>
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Attribute Group: x2Array

Name x2Array
XML Instance Representation
x2="coordinateComponentArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="x2Array" id="attGp.x2Array">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="x2" type="coordinateComponentArrayType" id="att.x2Array"/>
</xsd:attributeGroup>
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Attribute Group: x3

Name x3
XML Instance Representation
x3="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="x3" id="attGp.x3">
<xsd:attribute name="x3" type="xsd:double" id="att.x3"/>
</xsd:attributeGroup>
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Attribute Group: x3Array

Name x3Array
XML Instance Representation
x3="coordinateComponentArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="x3Array" id="attGp.x3Array">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="x3" type="coordinateComponentArrayType" id="att.x3Array"/>
</xsd:attributeGroup>
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Attribute Group: xFract

Name xFract
XML Instance Representation
xFract="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="xFract" id="attGp.xFract">
<xsd:attribute name="xFract" type="xsd:double" id="att.xFract"/>
</xsd:attributeGroup>
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Attribute Group: xFractArray

Name xFractArray
XML Instance Representation
xFract="coordinateComponentArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="xFractArray" id="attGp.xFractArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="xFract" type="coordinateComponentArrayType" id="att.xFractArray"/>
</xsd:attributeGroup>
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Attribute Group: xMax

Name xMax
XML Instance Representation
xMax="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="xMax" id="attGp.xMax">
<xsd:attribute name="xMax" type="xsd:double" id="att.xMax"/>
</xsd:attributeGroup>
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Attribute Group: xMin

Name xMin
XML Instance Representation
xMin="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="xMin" id="attGp.xMin">
<xsd:attribute name="xMin" type="xsd:double" id="att.xMin"/>
</xsd:attributeGroup>
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Attribute Group: xUnits

Name xUnits
XML Instance Representation
xUnits="unitsType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="xUnits" id="attGp.xUnits">
<xsd:attribute name="xUnits" type="unitsType" id="att.xUnits"/>
</xsd:attributeGroup>
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Attribute Group: xValue

Name xValue
XML Instance Representation
xValue="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="xValue" id="attGp.xValue">
<xsd:attribute name="xValue" type="xsd:double" id="att.xValue"/>
</xsd:attributeGroup>
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Attribute Group: xWidth

Name xWidth
XML Instance Representation
xWidth="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="xWidth" id="attGp.xWidth">
<xsd:attribute name="xWidth" type="xsd:double" id="att.xWidth"/>
</xsd:attributeGroup>
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Attribute Group: y2

Name y2
XML Instance Representation
y2="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="y2" id="attGp.y2">
<xsd:attribute name="y2" type="xsd:double" id="att.y2"/>
</xsd:attributeGroup>
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Attribute Group: y2Array

Name y2Array
XML Instance Representation
y2="coordinateComponentArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="y2Array" id="attGp.y2Array">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="y2" type="coordinateComponentArrayType" id="att.y2Array"/>
</xsd:attributeGroup>
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Attribute Group: y3

Name y3
XML Instance Representation
y3="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="y3" id="attGp.y3">
<xsd:attribute name="y3" type="xsd:double" id="att.y3"/>
</xsd:attributeGroup>
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Attribute Group: y3Array

Name y3Array
XML Instance Representation
y3="coordinateComponentArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="y3Array" id="attGp.y3Array">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="y3" type="coordinateComponentArrayType" id="att.y3Array"/>
</xsd:attributeGroup>
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Attribute Group: yFract

Name yFract
XML Instance Representation
yFract="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="yFract" id="attGp.yFract">
<xsd:attribute name="yFract" type="xsd:double" id="att.yFract"/>
</xsd:attributeGroup>
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Attribute Group: yFractArray

Name yFractArray
XML Instance Representation
yFract="coordinateComponentArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="yFractArray" id="attGp.yFractArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="yFract" type="coordinateComponentArrayType" id="att.yFractArray"/>
</xsd:attributeGroup>
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Attribute Group: yield

Name yield
XML Instance Representation
yield="occupancyType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="yield" id="attGp.yield">
<xsd:attribute name="yield" type="occupancyType" id="att.yield"/>
</xsd:attributeGroup>
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Attribute Group: yMax

Name yMax
XML Instance Representation
yMax="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="yMax" id="attGp.yMax">
<xsd:attribute name="yMax" type="xsd:double" id="att.yMax"/>
</xsd:attributeGroup>
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Attribute Group: yMin

Name yMin
XML Instance Representation
yMin="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="yMin" id="attGp.yMin">
<xsd:attribute name="yMin" type="xsd:double" id="att.yMin"/>
</xsd:attributeGroup>
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Attribute Group: yUnits

Name yUnits
XML Instance Representation
yUnits="unitsType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="yUnits" id="attGp.yUnits">
<xsd:attribute name="yUnits" type="unitsType" id="att.yUnits"/>
</xsd:attributeGroup>
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Attribute Group: yValue

Name yValue
XML Instance Representation
yValue="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="yValue" id="attGp.yValue">
<xsd:attribute name="yValue" type="xsd:double" id="att.yValue"/>
</xsd:attributeGroup>
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Attribute Group: yWidth

Name yWidth
XML Instance Representation
yWidth="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="yWidth" id="attGp.yWidth">
<xsd:attribute name="yWidth" type="xsd:double" id="att.yWidth"/>
</xsd:attributeGroup>
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Attribute Group: z

Name z
XML Instance Representation
z="xsd:nonNegativeInteger [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="z" id="attGp.z">
<xsd:attribute name="z" type="xsd:nonNegativeInteger" id="att.z"/>
</xsd:attributeGroup>
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Attribute Group: z3

Name z3
XML Instance Representation
z3="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="z3" id="attGp.z3">
<xsd:attribute name="z3" type="xsd:double" id="att.z3"/>
</xsd:attributeGroup>
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Attribute Group: z3Array

Name z3Array
XML Instance Representation
z3="coordinateComponentArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="z3Array" id="attGp.z3Array">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="z3" type="coordinateComponentArrayType" id="att.z3Array"/>
</xsd:attributeGroup>
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Attribute Group: zFract

Name zFract
XML Instance Representation
zFract="xsd:double [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="zFract" id="attGp.zFract">
<xsd:attribute name="zFract" type="xsd:double" id="att.zFract"/>
</xsd:attributeGroup>
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Attribute Group: zFractArray

Name zFractArray
XML Instance Representation
zFract="coordinateComponentArrayType [0..1] ?"
Schema Component Representation
<xsd:attributeGroup name="zFractArray" id="attGp.zFractArray">
<-- Note: name differs from attributeGroup name -->
<xsd:attribute name="zFract" type="coordinateComponentArrayType" id="att.zFractArray"/>
</xsd:attributeGroup>
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Element: abundance

Name abundance
Type Locally-defined complex type
Nillable no
Abstract no
Documentation
The abundance of an isotope.
The abundance of an isotope in an isotopeList. Values are expressed in percentages.
XML Instance Representation
<abundance
title="xsd:string [0..1] ?"
id="idType [0..1] ?"
convention="refType [0..1] ?"
dictRef="namespaceRefType [0..1] ?"
min="minType [0..1] ?"
max="maxType [0..1] ?"
units="unitsType [0..1] ?">
xsd:double
</abundance>
Schema Component Representation
<xsd:element name="abundance" id="el.abundance">
<xsd:complexType>
<xsd:simpleContent>
<xsd:extension base="xsd:double">
<xsd:attributeGroup ref="title"/>
<xsd:attributeGroup ref="id"/>
<xsd:attributeGroup ref="convention"/>
<xsd:attributeGroup ref="dictRef"/>
<xsd:attributeGroup ref="min"/>
<xsd:attributeGroup ref="max"/>
<xsd:attributeGroup ref="units"/>
</xsd:extension>
</xsd:simpleContent>
</xsd:complexType>
</xsd:element>
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Element: action

Name action
Type Locally-defined complex type
Nillable no
Abstract no
Documentation
An action which might occur in scientific data or narrative.
An action which might occur in scientific data or narrative. The definition is deliberately vague, intending to collect examples of possible usage. Thus an action could be addition of materials, measurement, application of heat or radiation. The content model is unrestricted. _action_ iself is normally a child of _actionList_.

The start, end and duration attributes should be interpreted as

  • XSD dateTimes and XSD durations. This allows precise recording of time of day, etc, or duration after start of actionList. A convention="xsd" attribute should be used to enforce XSD.
  • a numerical value, with a units attribute linked to a dictionary.
  • a human-readable string (unlikely to be machine processable)

startCondition and endCondition values are not constrained, which allows XSL-like test attribute values. The semantics of the conditions are yet to be defined and at present are simply human readable.

The order of the action elements in the document may, but will not always, define the order that they actually occur in.

A delay can be shown by an action with no content. Repeated actions or actionLists are indicated through the count attribute.
XML Instance Representation
<action
title="xsd:string [0..1] ?"
id="idType [0..1] ?"
convention="refType [0..1] ?"
dictRef="namespaceRefType [0..1] ?"
units="unitsType [0..1] ?"
start="xsd:string [0..1] ?"
startCondition="xsd:string [0..1] ?"
duration="xsd:string [0..1] ?"
end="xsd:string [0..1] ?"
endCondition="xsd:string [0..1] ?"
type="xsd:string [0..1] ?"
order="actionOrderType [0..1] ?"
count="positiveNumberType [0..1] ?"
ref="refType [0..1] ?">
<!-- Mixed content -->
Start Sequence [0..*]
Allow any elements from any namespace (lax validation). [1]
End Sequence
</action>
Schema Component Representation
<xsd:element name="action" id="el.action">
<xsd:complexType mixed="true">
<xsd:sequence minOccurs="0" maxOccurs="unbounded">
<xsd:any processContents="lax"/>
</xsd:sequence>
<xsd:attributeGroup ref="title"/>
<xsd:attributeGroup ref="id"/>
<xsd:attributeGroup ref="convention"/>
<xsd:attributeGroup ref="dictRef"/>
<xsd:attributeGroup ref="units"/>
<xsd:attributeGroup ref="start"/>
<xsd:attribute