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udm_6_0_0.xsd
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udm_6_0_0.xsd
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<?xml version="1.0" encoding="utf-8"?>
<!--
Pistoia Alliance UDM XML Schema.
Copyright (c) Pistoia Alliance, 2018-2020.
Licensor hereby grants you the right, without charge, on a perpetual,
non-exclusive and worldwide basis, to utilize this UDM XML Schema
Definition (and the UDM File Format based on it) for the purpose of
developing, making, having made, using, marketing, importing, offering to
sell or license, and selling or licensing, and to otherwise distribute
products complying with the Definition, in all cases subject to the
conditions set forth in this Agreement and any relevant patent and other
intellectual property rights of third parties (which may include members
of Licensor). This license grant does not include the right to sublicense,
modify the format or create derivative works of the Definition that are
not compatible with the UDM File Format, except that licensee may provide
additional requirements for content included in the SECTION element
provided that such requirements still validate against the UDM XML schema.
For the avoidance of doubt, products implementing this Definition are not
deemed to be derivative works of the UDM XML Schema Definition.
-->
<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema"
elementFormDefault="qualified"
attributeFormDefault="unqualified"
version="6.0.0">
<xs:include schemaLocation="udm_6_0_0_countries.xsd" />
<xs:include schemaLocation="udm_6_0_0_methods.xsd" />
<xs:include schemaLocation="udm_6_0_0_reaction_classes.xsd" />
<xs:include schemaLocation="udm_6_0_0_result_types.xsd" />
<xs:include schemaLocation="udm_6_0_0_units.xsd" />
<!--
Top-level elements, ordered by the data hierarchy.
-->
<xs:element name="UDM">
<xs:annotation>
<xs:documentation>
The root element of a UDM file.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="UDM_VERSION"/>
<xs:element ref="LEGAL" minOccurs="0"/>
<xs:element ref="ORGANISATIONS" minOccurs="0"/>
<xs:element ref="CITATIONS" minOccurs="0"/>
<xs:element ref="MOLECULES"/>
<xs:element ref="REACTIONS"/>
<!-- Placeholder for reaction routes. -->
<xs:element name="ROUTES" minOccurs="0" />
</xs:sequence>
<xs:attribute name="DATABASE" type="xs:string" use="required"/>
<xs:attribute name="SEQUENCE" type="xs:nonNegativeInteger" use="required"/>
<xs:attribute name="TIMESTAMP" type="xs:dateTime" use="required"/>
</xs:complexType>
</xs:element>
<xs:element name="UDM_VERSION">
<xs:complexType>
<xs:attribute name="MAJOR" type="xs:integer" use="required" fixed="6"/>
<xs:attribute name="MINOR" use="required">
<xs:simpleType>
<xs:restriction base="xs:integer">
<xs:minInclusive value="0"/>
</xs:restriction>
</xs:simpleType>
</xs:attribute>
<xs:attribute name="REVISION" use="required">
<xs:simpleType>
<xs:restriction base="xs:integer">
<xs:minInclusive value="0"/>
</xs:restriction>
</xs:simpleType>
</xs:attribute>
<xs:attribute name="VERSIONTEXT" use="required">
<xs:simpleType>
<xs:restriction base="xs:string">
<xs:pattern value="6\.[0-9]*\.[0-9]*"/>
</xs:restriction>
</xs:simpleType>
</xs:attribute>
</xs:complexType>
</xs:element>
<xs:element name="LEGAL">
<xs:annotation>
<xs:documentation>
Legal information about the dataset.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element name="PRODUCER" type="xs:string" minOccurs="0"/>
<xs:element ref="TITLE" minOccurs="0"/>
<!--
In future we should include a regular expression for Digital
Object Identifiers (DOIs), but it is not straightforward.
-->
<xs:element name="DOI" type="xs:string" minOccurs="0"/>
<xs:element name="LICENSE" type="licenseData" minOccurs="0"/>
<xs:element name="COPYRIGHT" type="copyrightData" minOccurs="0"/>
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="ORGANISATIONS">
<xs:annotation>
<xs:documentation>
The list of organisations associated with authors in citations and
reactions (as scientists).
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element name="ORGANISATION" type="organisationDetailsID" maxOccurs="unbounded"/>
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="CITATIONS">
<xs:annotation>
<xs:documentation>
The list of all citations (journal papers, patents etc.) referenced by
individual molecules and reactions.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element name="CITATION" type="citationDetailsID" maxOccurs="unbounded"/>
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="MOLECULES">
<xs:complexType>
<xs:sequence>
<xs:element name="MOLECULE" type="moleculeDetailsID" maxOccurs="unbounded"/>
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="REACTIONS">
<xs:annotation>
<xs:documentation>
List of all reactions represented in a single UDM file.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="REACTION" maxOccurs="unbounded"/>
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="REACTION">
<xs:annotation>
<xs:documentation>
Single chemical reaction as defined by its reactants and products. A
reaction may have variations corresponding to different conditions.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="RXNSTRUCTURE" minOccurs="0"/>
<xs:element ref="RANK" minOccurs="0"/>
<xs:element ref="MW_LARGEST_PRODUCT" minOccurs="0"/>
<xs:element name="SORT_CREATION_DATE" type="xs:date" minOccurs="0"/>
<xs:element name="SORT_REACTION_SCALE" type="molarityType" minOccurs="0"/>
<xs:element name="SORT_REACTION_MOLARITY" type="molarityType" minOccurs="0"/>
<xs:element ref="SORT_TOTAL_VOLUME" minOccurs="0"/>
<xs:element ref="METABOLITE_ID" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="REACTANT_ID" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="PRODUCT_ID" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="VARIATION" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="SECTION" minOccurs="0" maxOccurs="unbounded" />
</xs:sequence>
<xs:attribute name="ID" type="Id-Ref" use="required"/>
<!--Put Action="delete" if you want to delete the item-->
<xs:attribute name="Action" type="xs:string"/>
</xs:complexType>
</xs:element>
<xs:element name="VARIATION">
<xs:annotation>
<xs:documentation>
List of variations of a given reaction performed in different
conditions.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="CREATION_DATE" minOccurs="0"/>
<xs:element ref="EXPERIMENT_ID" minOccurs="0"/>
<xs:element name="EXPERIMENT_TYPE" type="xs:string" minOccurs="0"/>
<xs:element ref="MODIFICATION_DATE" minOccurs="0"/>
<xs:element ref="PROJECT_NAME" minOccurs="0"/>
<xs:element name="QUALIFICATION" type="xs:string" minOccurs="0"/>
<xs:element name="SOURCE" type="xs:string" minOccurs="0"/>
<xs:element name="DESTINATION" type="xs:string" minOccurs="0"/>
<xs:element ref="RANK" minOccurs="0"/>
<xs:element name="CONCLUSION_PHRASE" type="xs:string" minOccurs="0"/>
<xs:element name="CREATED_AT_SITE" type="xs:string" minOccurs="0"/>
<xs:element name="DUPLICATE_EXP_REF" type="xs:string" minOccurs="0"/>
<xs:element name="PREPARATIVE" type="YesNo" minOccurs="0"/>
<xs:element name="ELN_CITATION" type="xs:string" minOccurs="0"/>
<xs:element name="REACTION_SCALE" type="molType" minOccurs="0"/>
<xs:element name="NEXTMOVE_REACTION_TYPE" type="xs:string" minOccurs="0"/>
<xs:element name="RXNO_REACTION_TYPE" type="reactionClass" minOccurs="0"/>
<xs:element name="ANALYTICAL_DATA_EXISTS" type="YesNo" minOccurs="0"/>
<xs:element name="TECHNOLOGY" type="xs:string" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="SCIENTIST" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="RESP_SCIENTIST" minOccurs="0"/>
<xs:element ref="KEYWORDS" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="REACTANT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="PRODUCT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="REAGENT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="CATALYST" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="SOLVENT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="CONDITIONS" minOccurs="0"/>
<xs:element ref="METABOLITES" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMMENT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="IDENTIFIER" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="LINK" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="GROUPS" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="ANIMALS" minOccurs="0" maxOccurs="unbounded"/>
<xs:element name="CITATION" type="citationRef" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="SECTION" minOccurs="0" maxOccurs="unbounded" />
</xs:sequence>
<xs:attribute name="CIT_ID" type="Id-Ref"/>
<xs:attribute name="outcome" type="xs:string"/>
</xs:complexType>
</xs:element>
<!--
Other elements, ordered alphabetically.
-->
<xs:element name="ABSTRACT" type="xs:string">
<xs:annotation>
<xs:documentation>
The abstract of the cited paper.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="AMOUNT" type="molType" />
<xs:element name="ANALYTICAL_DATA">
<xs:annotation>
<xs:documentation>
Results of analytical experiments (spetroscopy, chromatography etc.)
for the associated compound or sample.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="EXPERIMENT" maxOccurs="unbounded" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="ANIMALS">
<xs:complexType>
<xs:sequence>
<xs:element name="EXCRETION" type="xs:string" minOccurs="0" maxOccurs="unbounded"/>
<xs:element name="ROUTE" type="xs:string" minOccurs="0" maxOccurs="unbounded"/>
<xs:element name="SPECIES" type="xs:string" minOccurs="0" maxOccurs="unbounded"/>
</xs:sequence>
<xs:attribute name="CIT_ID" type="Id-Ref"/>
</xs:complexType>
</xs:element>
<xs:element name="AUTHOR" type="authorDetails">
<xs:annotation>
<xs:documentation>
A single author of the cited paper or patent.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="AUTHORS">
<xs:annotation>
<xs:documentation>
The authors of the cited paper or patent.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="AUTHOR" maxOccurs="unbounded" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="CALCULATED">
<xs:complexType mixed="true">
<xs:choice minOccurs="0" maxOccurs="unbounded">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
<xs:attribute name="TYPE" type="xs:string"/>
</xs:complexType>
</xs:element>
<xs:element name="CAS" type="CAS-Id">
<xs:annotation>
<xs:documentation>
The CAS (Chemical Abstracts Service) number assigned to the molecule.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="CATALYST">
<xs:annotation>
<xs:documentation>
Catalyst used in the reaction.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element name="MOLECULE" type="moleculeRef" />
<xs:element ref="NAME" minOccurs="0"/>
<xs:element ref="AMOUNT" minOccurs="0"/>
<xs:element ref="FORM" minOccurs="0"/>
<xs:element ref="COLOR" minOccurs="0"/>
<xs:element ref="VOLUME" minOccurs="0"/>
<xs:element ref="ENANTIOMERIC_PURITY" minOccurs="0"/>
<xs:element ref="SAMPLE_ID" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="SAMPLE_REF" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMPOUND_NAME" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMMENT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="ANALYTICAL_DATA" minOccurs="0" />
<!-- EHS is reserved for future use - Environment and Health Safety data. -->
<xs:element name="EHS" minOccurs="0" />
<xs:element ref="SECTION" minOccurs="0" maxOccurs="unbounded" />
<xs:element ref="SAMPLES" minOccurs="0" />
</xs:sequence>
<!-- <xs:attribute name="ID" type="Id-Ref" use="required"/> -->
</xs:complexType>
</xs:element>
<xs:element name="CC_ID" type="xs:nonNegativeInteger">
<xs:annotation>
<xs:documentation>
Customer-specific registry number.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="CLP" type="calcPropertyType">
<xs:annotation>
<xs:documentation>
The value of clogP for the molecule.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="COLOR" type="xs:string"/>
<xs:element name="COMMENT">
<xs:complexType>
<xs:simpleContent>
<xs:extension base="xs:string">
<xs:attribute name="TYPE" type="xs:string"/>
</xs:extension>
</xs:simpleContent>
</xs:complexType>
</xs:element>
<xs:element name="COMPOUND_NAME" type="xs:string"/>
<xs:element name="CONDITION">
<xs:complexType mixed="true">
<xs:choice minOccurs="0" maxOccurs="unbounded">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
</xs:complexType>
</xs:element>
<xs:element name="CONDITIONS">
<xs:annotation>
<xs:documentation>
List of experiment (reaction) conditions.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="PREPARATION" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="CONDITION_GROUP" minOccurs="0" maxOccurs="unbounded" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="CONDITION_GROUP">
<xs:annotation>
<xs:documentation>
Groups related conditions.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element name="PROCESS" type="xs:string" minOccurs="0" />
<xs:element ref="REACTANT_ID" minOccurs="0" maxOccurs="unbounded" />
<xs:element name="REAGENT_ID" type="Id-Ref" minOccurs="0" maxOccurs="unbounded" />
<xs:element name="CATALYST_ID" type="Id-Ref" minOccurs="0" maxOccurs="unbounded" />
<xs:element name="SOLVENT_ID" type="Id-Ref" minOccurs="0" maxOccurs="unbounded" />
<xs:element name="ATMOSPHERE" type="xs:string" minOccurs="0"/>
<xs:element name="PH" type="floatRange" minOccurs="0"/>
<xs:element ref="PREPARATION" minOccurs="0" maxOccurs="unbounded"/>
<xs:element name="PRESSURE" type="pressureRange" minOccurs="0"/>
<xs:element name="REACTION_MOLARITY" type="molarityRange" minOccurs="0"/>
<xs:element name="REFLUX" type="xs:string" minOccurs="0"/>
<xs:element name="TEMPERATURE" type="temperatureRange" minOccurs="0"/>
<xs:element name="TIME" type="timeRange" minOccurs="0"/>
<xs:element name="TOTAL_VOLUME" type="volumeRange" minOccurs="0"/>
<xs:element name="BUFFER_TYPE" type="xs:string" minOccurs="0" />
<xs:element name="BUFFER_CONCENTRATION" type="molarityRange" minOccurs="0" />
<xs:element name="STIRRING" type="stirringRange" minOccurs="0" />
<xs:element ref="SECTION" minOccurs="0" maxOccurs="unbounded" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="CREATION_DATE" type="xs:date">
<xs:annotation>
<xs:documentation>
The date the experiment (reaction) was originally registered.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="DENSITY">
<xs:complexType>
<xs:simpleContent>
<xs:extension base="xs:decimal">
<xs:attribute name="unit" type="unitMassPerVolume" use="optional" default="g/mL" />
</xs:extension>
</xs:simpleContent>
</xs:complexType>
</xs:element>
<xs:element name="DOI" type="xs:string">
<xs:annotation>
<xs:documentation>
The DOI (Digital Object Identifier) of the cited paper.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="ENANTIOMERIC_PURITY" type="percentageType" />
<xs:element name="EQUIVALENTS" type="equivalentType" />
<xs:element name="EXAMPLE">
<xs:complexType>
<xs:sequence>
<xs:element ref="CONDITION" minOccurs="0"/>
<xs:element ref="COMMENT" minOccurs="0"/>
</xs:sequence>
<xs:attribute name="TYPE" type="xs:string"/>
<xs:attribute name="CIT_ID" type="Id-Ref"/>
</xs:complexType>
</xs:element>
<xs:element name="EXPERIMENT">
<xs:annotation>
<xs:documentation>
Single analytical experiment (spetroscopy, chromatography etc.)
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="EXPERIMENT_ID" minOccurs="0"/>
<xs:element ref="CREATION_DATE" minOccurs="0" />
<xs:element name="SYSTEM" type="xs:string" minOccurs="0" />
<xs:element name="SUMMARY" type="xs:string" minOccurs="0" />
<xs:element name="DATA" type="analyticalData" minOccurs="0" />
<xs:element name="DATA_URL" type="analyticalDataUrl" minOccurs="0" />
</xs:sequence>
<xs:attribute name="method" type="method" use="required" />
</xs:complexType>
</xs:element>
<xs:element name="EXPERIMENT_ID" type="xs:string"/>
<xs:element name="FORM" type="xs:string"/>
<xs:element name="FUNCTIONAL">
<xs:complexType mixed="true">
<xs:choice minOccurs="0">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
</xs:complexType>
</xs:element>
<xs:element name="GROUPS">
<xs:complexType>
<xs:sequence>
<xs:element ref="EXAMPLE" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="FUNCTIONAL" minOccurs="0"/>
<xs:element ref="PROTECTING" minOccurs="0"/>
<xs:element ref="TOLERATED" minOccurs="0"/>
</xs:sequence>
<xs:attribute name="TYPE" type="xs:string"/>
</xs:complexType>
</xs:element>
<xs:element name="HBA" type="xs:nonNegativeInteger">
<xs:annotation>
<xs:documentation>
The number of hydrogen bond acceptors in the molecule.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="HBD" type="xs:nonNegativeInteger">
<xs:annotation>
<xs:documentation>
The number of hydrogen bond donors in the molecule.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="HEV" type="xs:nonNegativeInteger">
<xs:annotation>
<xs:documentation>
The heavy actom count.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="IDENTIFIER">
<xs:complexType mixed="true">
<xs:choice minOccurs="0" maxOccurs="unbounded">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
<xs:attribute name="TYPE" type="xs:string"/>
</xs:complexType>
</xs:element>
<xs:element name="JOURNAL" type="xs:string">
<xs:annotation>
<xs:documentation>
The title of the journal where the cited paper was published.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="KEYWORD" type="xs:string">
<xs:annotation>
<xs:documentation>
Keywords associated with the cited paper.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="KEYWORDS">
<xs:complexType mixed="true">
<xs:choice minOccurs="0" maxOccurs="unbounded">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
<xs:attribute name="TYPE" type="xs:string"/>
</xs:complexType>
</xs:element>
<xs:element name="LINK">
<xs:complexType mixed="true">
<xs:choice minOccurs="0" maxOccurs="unbounded">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
<xs:attribute name="TYPE" type="xs:string"/>
</xs:complexType>
</xs:element>
<xs:element name="LOADING">
<xs:complexType>
<xs:simpleContent>
<xs:extension base="xs:decimal">
<xs:attribute name="unit" type="xs:string" use="optional" default="mmol/g" />
</xs:extension>
</xs:simpleContent>
</xs:complexType>
</xs:element>
<xs:element name="METABOLITES">
<xs:complexType>
<xs:sequence>
<xs:element ref="AMOUNT" minOccurs="0"/>
<xs:element ref="EQUIVALENTS" minOccurs="0"/>
<xs:element ref="COMMENT" minOccurs="0" maxOccurs="unbounded"/>
</xs:sequence>
<xs:attribute name="ID" type="Id-Ref" use="required"/>
</xs:complexType>
</xs:element>
<xs:element name="METABOLITE_ID" type="Id-Ref">
<xs:annotation>
<xs:documentation>
Identifier of a metabolic product.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="MF">
<xs:annotation>
<xs:documentation>
The molecular formula.
</xs:documentation>
</xs:annotation>
<xs:complexType mixed="true">
<xs:choice minOccurs="0" maxOccurs="unbounded">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
</xs:complexType>
</xs:element>
<xs:element name="MODIFICATION_DATE" type="xs:date">
<xs:annotation>
<xs:documentation>
The date the experiment (reaction) record was modified last time.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="MOLARITY" type="molarityType" />
<xs:element name="MOLSTRUCTURE">
<xs:complexType>
<xs:simpleContent>
<xs:extension base="xs:string">
<xs:attribute name="format" use="optional" default="molfile">
<xs:simpleType>
<xs:restriction base="xs:string">
<xs:enumeration value="cdxml" />
<xs:enumeration value="inchi" />
<xs:enumeration value="molfile" />
<xs:enumeration value="smiles" />
<xs:enumeration value="wiswesser" />
</xs:restriction>
</xs:simpleType>
</xs:attribute>
</xs:extension>
</xs:simpleContent>
</xs:complexType>
</xs:element>
<xs:element name="MW" type="xs:decimal">
<xs:annotation>
<xs:documentation>
The structure of the molecule represented as an MDL Molfile.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="MW_LARGEST_PRODUCT" type="xs:decimal">
<xs:annotation>
<xs:documentation>
The molecular weight of the largest product of the reaction.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="NAME">
<xs:annotation>
<xs:documentation>
The preferred name of the molecule, often the most common one.
</xs:documentation>
</xs:annotation>
<xs:complexType mixed="true">
<xs:choice minOccurs="0" maxOccurs="unbounded">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
</xs:complexType>
</xs:element>
<xs:element name="NOC" type="xs:nonNegativeInteger">
<xs:annotation>
<xs:documentation>
The number of carbon atoms in the molecule.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PAGE" type="pageType">
<xs:annotation>
<xs:documentation>
The page number or page number range in the JOURNAL where the cited
paper was published.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PATENT_ASSIGNEE" type="xs:string">
<xs:annotation>
<xs:documentation>
The assignee of the cited patent. The assignee is the entity that is
the recipient of a transfer of a patent application or patent.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PATENT_COUNTRY" type="country">
<xs:annotation>
<xs:documentation>
The country where the cited patent was issued.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PATENT_KIND_CODE" type="xs:string">
<xs:annotation>
<xs:documentation>
The kind code for the cited patent.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PATENT_NUMBER" type="xs:string">
<xs:annotation>
<xs:documentation>
The number of the cited patent.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PATENT_PUB_DATE" type="xs:date">
<xs:annotation>
<xs:documentation>
The publication date of the cited patent.
</xs:documentation>
</xs:annotation>
</xs:element>
<!--
We allow any type of content for the PREPARATION element: text string,
XML elements, mixed and CDATA. The optional format attribute should be
used to indicate the format of the contents of the element.
-->
<xs:element name="PREPARATION">
<xs:complexType mixed="true">
<xs:sequence>
<xs:any processContents="skip" minOccurs="0" maxOccurs="unbounded"/>
</xs:sequence>
<xs:attribute name="format" use="optional" default="xs:string" />
</xs:complexType>
</xs:element>
<xs:element name="PRODUCT">
<xs:annotation>
<xs:documentation>
Single product involved of the reaction.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element name="MOLECULE" type="moleculeRef" />
<xs:element ref="NAME" minOccurs="0"/>
<xs:element ref="AMOUNT" minOccurs="0"/>
<xs:element ref="FORM" minOccurs="0"/>
<xs:element ref="COLOR" minOccurs="0"/>
<xs:element name="YIELD" type="percentageRange" minOccurs="0"/>
<xs:element name="CONVERSION" type="percentageType" minOccurs="0"/>
<xs:element ref="PURITY" minOccurs="0"/>
<xs:element ref="ENANTIOMERIC_PURITY" minOccurs="0"/>
<xs:element ref="EQUIVALENTS" minOccurs="0"/>
<xs:element name="EXPECTED_AMOUNT" type="molType" minOccurs="0"/>
<xs:element name="EXPECTED_MASS" type="massType" minOccurs="0"/>
<xs:element ref="SAMPLE_MASS" minOccurs="0"/>
<xs:element ref="SAMPLE_ID" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="SAMPLE_REF" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMPOUND_NAME" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMMENT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="ANALYTICAL_DATA" minOccurs="0" />
<!-- EHS is reserved for future use - Environment and Health Safety data. -->
<xs:element name="EHS" minOccurs="0" />
<xs:element ref="SECTION" minOccurs="0" maxOccurs="unbounded" />
<xs:element ref="SAMPLES" minOccurs="0" />
</xs:sequence>
<!-- <xs:attribute name="ID" type="Id-Ref" use="required"/> -->
</xs:complexType>
</xs:element>
<xs:element name="PRODUCT_ID" type="Id-Ref">
<xs:annotation>
<xs:documentation>
Identifier of a product in the reaction.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PROJECT_NAME" type="xs:string">
<xs:annotation>
<xs:documentation>
The name of the project given experiment (reaction) was performed for.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PROPERTY" type="namedPropertyType">
<xs:annotation>
<xs:documentation>
Generic molecular property specified by its name attribute.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PROTECTING">
<xs:complexType mixed="true">
<xs:choice minOccurs="0">
<xs:element ref="sup"/>
<xs:element ref="sub"/>
</xs:choice>
</xs:complexType>
</xs:element>
<xs:element name="PSA" type="psaType">
<xs:annotation>
<xs:documentation>
The PSA (Polar Surface Area) of the molecule.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="PURITY" type="percentageType" />
<xs:element name="RANK" type="xs:integer"/>
<xs:element name="REACTANT">
<xs:annotation>
<xs:documentation>
Single reactant involved in the reaction.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element name="MOLECULE" type="moleculeRef" />
<xs:element ref="NAME" minOccurs="0"/>
<xs:element ref="AMOUNT" minOccurs="0"/>
<xs:element ref="FORM" minOccurs="0"/>
<xs:element ref="COLOR" minOccurs="0"/>
<xs:element ref="VOLUME" minOccurs="0"/>
<xs:element ref="EQUIVALENTS" minOccurs="0"/>
<xs:element ref="DENSITY" minOccurs="0"/>
<xs:element ref="ENANTIOMERIC_PURITY" minOccurs="0"/>
<xs:element ref="LOADING" minOccurs="0"/>
<xs:element ref="MOLARITY" minOccurs="0"/>
<xs:element name="PERCENT_WEIGHT" type="percentageType" minOccurs="0"/>
<xs:element ref="SAMPLE_MASS" minOccurs="0"/>
<xs:element ref="SAMPLE_ID" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="SAMPLE_REF" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMPOUND_NAME" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMMENT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="ANALYTICAL_DATA" minOccurs="0" />
<!-- EHS is reserved for future use - Environment and Health Safety data. -->
<xs:element name="EHS" minOccurs="0" />
<xs:element ref="SECTION" minOccurs="0" maxOccurs="unbounded" />
<xs:element ref="SAMPLES" minOccurs="0" />
</xs:sequence>
<!-- <xs:attribute name="ID" type="Id-Ref" use="required"/> -->
</xs:complexType>
</xs:element>
<xs:element name="REACTANT_ID" type="Id-Ref">
<xs:annotation>
<xs:documentation>
Identifier of a reactant in the reaction.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="REAGENT">
<xs:annotation>
<xs:documentation>
Reagent used in the reaction.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element name="MOLECULE" type="moleculeRef" />
<xs:element ref="NAME" minOccurs="0"/>
<xs:element ref="AMOUNT" minOccurs="0"/>
<xs:element ref="FORM" minOccurs="0"/>
<xs:element ref="COLOR" minOccurs="0"/>
<xs:element ref="VOLUME" minOccurs="0"/>
<xs:element ref="EQUIVALENTS" minOccurs="0"/>
<xs:element ref="MOLARITY" minOccurs="0"/>
<xs:element ref="PURITY" minOccurs="0"/>
<xs:element ref="SAMPLE_ID" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="SAMPLE_REF" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMPOUND_NAME" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="COMMENT" minOccurs="0" maxOccurs="unbounded"/>
<xs:element ref="ANALYTICAL_DATA" minOccurs="0" />
<!-- EHS is reserved for future use - Environment and Health Safety data. -->
<xs:element name="EHS" minOccurs="0" />
<xs:element ref="SECTION" minOccurs="0" maxOccurs="unbounded" />
<xs:element ref="SAMPLES" minOccurs="0" />
</xs:sequence>
<!-- <xs:attribute name="ID" type="Id-Ref" use="required"/> -->
</xs:complexType>
</xs:element>
<xs:element name="RESP_SCIENTIST" type="authorDetails">
<xs:annotation>
<xs:documentation>
The scientist responsible for the design and the performance of the
reaction (often a lab head).
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="RNG" type="xs:nonNegativeInteger">
<xs:annotation>
<xs:documentation>
The number of rings in the molecule.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="RTB" type="xs:nonNegativeInteger">
<xs:annotation>
<xs:documentation>
The number of rotatable bonds in the molecule.
</xs:documentation>
</xs:annotation>
</xs:element>
<xs:element name="RXNSTRUCTURE">
<xs:annotation>
<xs:documentation>
The diagram of the reaction represented an MDL RXN block, RInChI
string etc.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:simpleContent>
<xs:extension base="xs:string">
<xs:attribute name="format" use="optional" default="rxn">
<xs:simpleType>
<xs:restriction base="xs:string">
<xs:enumeration value="cdxml" />
<xs:enumeration value="rinchi" />
<xs:enumeration value="rsmiles" />
<xs:enumeration value="rxn" />
</xs:restriction>
</xs:simpleType>
</xs:attribute>
</xs:extension>
</xs:simpleContent>
</xs:complexType>
</xs:element>
<xs:element name="SAMPLE">
<xs:annotation>
<xs:documentation>
Compound sample - a portion of material selected from a larger
quantity of material.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="SAMPLE_ID" /> <!-- Required -->
<xs:element ref="SAMPLE_REF" minOccurs="0" />
<xs:element ref="SAMPLE_MASS" minOccurs="0" />
<xs:element name="BATCH_ID" type="xs:string" minOccurs="0" />
<xs:element ref="AMOUNT" minOccurs="0"/>
<xs:element ref="PURITY" minOccurs="0"/>
<xs:element name="BARCODE" type="xs:string" minOccurs="0" />
<xs:element ref="ANALYTICAL_DATA" minOccurs="0" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="SAMPLES">
<xs:annotation>
<xs:documentation>
List of compound samples.
</xs:documentation>
</xs:annotation>
<xs:complexType>
<xs:sequence>
<xs:element ref="SAMPLE" maxOccurs="unbounded" />
</xs:sequence>
</xs:complexType>
</xs:element>
<xs:element name="SAMPLE_ID" type="xs:string"/>