<?xml version=“1.0” encoding=“UTF-8”?> <!– QMRF DTD –> <!– DOCTYPE QMRF SYSTEM “qmrf.dtd” –> <xs:schema xmlns:xs=“www.w3.org/2001/XMLSchema” elementFormDefault=“qualified”>
<xs:element name="QMRF"> <xs:complexType> <xs:sequence> <xs:element ref="QMRF_chapters"/> <xs:element ref="Catalogs"/> </xs:sequence> <xs:attribute name="schema_version" default="1.0"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="1.0"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="version" default="1.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="1.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="(Q)SAR Model Reporting Format"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="(Q)SAR Model Reporting Format"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="author" default="Joint Research Centre, European Commission"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Joint Research Centre, European Commission"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="date" default="July 2007"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="July 2007"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="contact" default="Joint Research Centre, European Commission"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Joint Research Centre, European Commission"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="email" default="JRC-IHCP-COMPUTOX@ec.europa.eu"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="JRC-IHCP-COMPUTOX@ec.europa.eu"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="url" default="http://ihcp.jrc.ec.europa.eu/"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="http://ihcp.jrc.ec.europa.eu/"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element> <xs:element name="QMRF_chapters"> <xs:complexType> <xs:sequence> <xs:element ref="QSAR_identifier"/> <xs:element ref="QSAR_General_information"/> <xs:element ref="QSAR_Endpoint"/> <xs:element ref="QSAR_Algorithm"/> <xs:element maxOccurs="unbounded" ref="QSAR_Applicability_domain"/> <xs:element ref="QSAR_Robustness"/> <xs:element maxOccurs="unbounded" ref="QSAR_Predictivity"/> <xs:element ref="QSAR_Interpretation"/> <xs:element ref="QSAR_Miscelaneous"/> <xs:element ref="QMRF_Summary"/> </xs:sequence> </xs:complexType> </xs:element> <!-- Chapter 1 --> <xs:element name="QSAR_identifier"> <xs:complexType> <xs:sequence> <xs:element ref="QSAR_title"/> <xs:element ref="QSAR_models"/> <xs:element ref="QSAR_software"/> </xs:sequence> <xs:attribute name="chapter" default="1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="QSAR identifier"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="QSAR identifier"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help"/> </xs:complexType> </xs:element> <xs:element name="QSAR_title"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="1.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="1.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="QSAR identifier (title)"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="QSAR identifier (title)"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <xs:element name="QSAR_models"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="1.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="1.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Other related models"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Other related models"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <xs:element name="QSAR_software"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/> </xs:sequence> <xs:attribute name="chapter" default="1.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="1.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Software coding the model"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Software coding the model"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Reference to Software_catalog --> <!-- Chapter 2 --> <xs:element name="QSAR_General_information"> <xs:complexType> <xs:sequence> <xs:element ref="qmrf_date"/> <xs:element ref="qmrf_authors"/> <xs:element ref="qmrf_date_revision"/> <xs:element ref="qmrf_revision"/> <xs:element ref="model_authors"/> <xs:element ref="model_date"/> <xs:element ref="references"/> <xs:element ref="info_availability"/> <xs:element ref="related_models"/> </xs:sequence> <xs:attribute name="chapter" default="2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="General information"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="General information"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 2.1 Date of QMRF --> <xs:element name="qmrf_date"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="2.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Date of QMRF"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Date of QMRF"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 2.2. QMRF authors --> <xs:element name="qmrf_authors"> <xs:complexType> <xs:sequence> <xs:element maxOccurs="unbounded" ref="author_ref"/> </xs:sequence> <xs:attribute name="chapter" default="2.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="QMRF author(s) and contact details"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="QMRF author(s) and contact details"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 2.3 Date of QMRF update --> <xs:element name="qmrf_date_revision"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="2.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Date of QMRF update(s)"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Date of QMRF update(s)"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 2.4 QMRF update(s) --> <xs:element name="qmrf_revision"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="2.4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="QMRF update(s)"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="QMRF update(s)"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Model developers --> <xs:element name="model_authors"> <xs:complexType> <xs:sequence> <xs:element maxOccurs="unbounded" ref="author_ref"/> </xs:sequence> <xs:attribute name="chapter" default="2.5"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.5"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Model developer(s) and contact details"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Model developer(s) and contact details"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Date of model development --> <xs:element name="model_date"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="2.6"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.6"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Date of model development and/or publication"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Date of model development and/or publication"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 2.7 Reference(s) to main scientific papers and/or software package --> <xs:element name="references"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="publication_ref"/> </xs:sequence> <xs:attribute name="chapter" default="2.7"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.7"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Reference(s) to main scientific papers and/or software package"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Reference(s) to main scientific papers and/or software package"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 2.8 Availability of information about the model --> <xs:element name="info_availability"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="2.8"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.8"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Availability of information about the model"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Availability of information about the model"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 2.9 Availability of another QMRF for exactly the same model --> <xs:element name="related_models"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="2.9"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="2.9"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Availability of another QMRF for exactly the same model"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Availability of another QMRF for exactly the same model"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Chapter 3 --> <xs:element name="QSAR_Endpoint"> <xs:complexType> <xs:sequence> <xs:element ref="model_species"/> <xs:element ref="model_endpoint"/> <xs:element ref="endpoint_comments"/> <xs:element ref="endpoint_units"/> <xs:element ref="endpoint_variable"/> <xs:element ref="endpoint_protocol"/> <xs:element ref="endpoint_data_quality"/> </xs:sequence> <xs:attribute name="chapter" default="3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Defining the endpoint - OECD Principle 1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Defining the endpoint - OECD Principle 1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Link to species catalog --> <xs:element name="model_species"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="3.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="3.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Species"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Species"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Link to endpoint catalog --> <xs:element name="model_endpoint"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoint_ref"/> </xs:sequence> <xs:attribute name="chapter" default="3.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="3.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Endpoint"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Endpoint"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- endpoints units --> <xs:element name="endpoint_comments"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="3.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="3.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Comment on endpoint"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Comment on endpoint"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- endpoints units --> <xs:element name="endpoint_units"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="3.4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="3.4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Endpoint units"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Endpoint units"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- dependent variable --> <xs:element name="endpoint_variable"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="3.5"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="3.5"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Dependent variable"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Dependent variable"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Experimental protocol --> <xs:element name="endpoint_protocol"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="3.6"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="3.6"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Experimental protocol"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Experimental protocol"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Endpoint data quality --> <xs:element name="endpoint_data_quality"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="3.7"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="3.7"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Endpoint data quality and variability"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Endpoint data quality and variability"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Chapter 4 --> <xs:element name="QSAR_Algorithm"> <xs:complexType> <xs:sequence> <xs:element ref="algorithm_type"/> <xs:element ref="algorithm_explicit"/> <xs:element ref="algorithms_descriptors"/> <xs:element ref="descriptors_selection"/> <xs:element ref="descriptors_generation"/> <xs:element ref="descriptors_generation_software"/> <xs:element ref="descriptors_chemicals_ratio"/> </xs:sequence> <xs:attribute name="chapter" default="4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Defining the algorithm - OECD Principle 2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Defining the algorithm - OECD Principle 2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 4.1 Types of model --> <xs:element name="algorithm_type"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="4.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="4.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Type of model"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Type of model"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 4.2 Explicit algorithm --> <xs:element name="algorithm_explicit"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithm_ref"/> <xs:element ref="equation"/> </xs:sequence> <xs:attribute name="chapter" default="4.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="4.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Explicit algorithm"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Explicit algorithm"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <xs:element name="equation" type="xs:string"/> <!-- 4.3 Comments on algorithm - removed in 1.2 <!ELEMENT algorithm_comments (#PCDATA)> <!ATTLIST algorithm_comments chapter CDATA #FIXED "4.3" name CDATA #FIXED "Comments on algorithm" help CDATA "" > --> <!-- 4.3 Descriptors in model --> <xs:element name="algorithms_descriptors"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptor_ref"/> </xs:sequence> <xs:attribute name="chapter" default="4.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="4.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Descriptors in the model"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Descriptors in the model"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 4.4 Descriptor selection --> <xs:element name="descriptors_selection"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="4.4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="4.4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Descriptor selection"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Descriptor selection"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 4.5 Descriptor generator --> <xs:element name="descriptors_generation"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="4.5"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="4.5"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Algorithm and descriptor generation"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Algorithm and descriptor generation"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 4.6 Software name and version for descriptor generation todo - ref to Software catalog --> <xs:element name="descriptors_generation_software"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/> </xs:sequence> <xs:attribute name="chapter" default="4.6"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="4.6"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Software name and version for descriptor generation"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Software name and version for descriptor generation"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> <xs:attribute name="options"/> </xs:complexType> </xs:element> <!-- 4.7 Descriptors/Chemicals ratio --> <xs:element name="descriptors_chemicals_ratio"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="4.7"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="4.7"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Chemicals/Descriptors ratio"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Chemicals/Descriptors ratio"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Chapter 5 --> <xs:element name="QSAR_Applicability_domain"> <xs:complexType> <xs:sequence> <xs:element ref="app_domain_description"/> <xs:element ref="app_domain_method"/> <xs:element ref="app_domain_software"/> <xs:element ref="applicability_limits"/> </xs:sequence> <xs:attribute name="chapter" default="5"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="5"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Defining the applicability domain - OECD Principle 3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Defining the applicability domain - OECD Principle 3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 5.1 Description of the applicability domain of the model --> <xs:element name="app_domain_description"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="5.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="5.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Description of the applicability domain of the model"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Description of the applicability domain of the model"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 5.2 Description of the applicability domain of the model --> <xs:element name="app_domain_method"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="5.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="5.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Method used to assess the applicability domain"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Method used to assess the applicability domain"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 5.3 Software name and version for applicability domain assessment --> <xs:element name="app_domain_software"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="software_ref"/> </xs:sequence> <xs:attribute name="chapter" default="5.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="5.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Software name and version for applicability domain assessment"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Software name and version for applicability domain assessment"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 5.4 Description of the applicability domain of the model --> <xs:element name="applicability_limits"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="5.4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="5.4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Limits of applicability"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Limits of applicability"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Chapter 6 --> <xs:element name="QSAR_Robustness"> <xs:complexType> <xs:sequence> <xs:element ref="training_set_availability"/> <xs:element ref="training_set_data"/> <xs:element ref="training_set_descriptors"/> <xs:element ref="dependent_var_availability"/> <xs:element ref="other_info"/> <xs:element ref="preprocessing"/> <xs:element ref="goodness_of_fit"/> <xs:element ref="loo"/> <xs:element ref="lmo"/> <xs:element ref="yscrambling"/> <xs:element ref="bootstrap"/> <xs:element ref="other_statistics"/> </xs:sequence> <xs:attribute name="chapter" default="6"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Internal validation - OECD Principle 4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Internal validation - OECD Principle 4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.1 Availability of the training set --> <xs:element name="training_set_availability"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="answer" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Availability of the training set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Availability of the training set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.2 Available information for the training set --> <xs:element name="training_set_data"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Available information for the training set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Available information for the training set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> <xs:attribute name="chemname" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="cas" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="smiles" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="inchi" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="mol" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="formula" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element> <!-- 6.3 Data for each descriptor variable for the training set --> <xs:element name="training_set_descriptors"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Data for each descriptor variable for the training set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Data for each descriptor variable for the training set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="answer" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="All"/> <xs:enumeration value="Some"/> <xs:enumeration value="No"/> <xs:enumeration value="Unknown"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.4 Data for the dependent variable for the training set --> <xs:element name="dependent_var_availability"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Data for the dependent variable for the training set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Data for the dependent variable for the training set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="answer" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="All"/> <xs:enumeration value="Some"/> <xs:enumeration value="No"/> <xs:enumeration value="Unknown"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.5 Other information about the training set --> <xs:element name="other_info"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.5"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.5"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Other information about the training set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Other information about the training set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.6 Pre-processing of data before modelling --> <xs:element name="preprocessing"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.6"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.6"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Pre-processing of data before modelling"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Pre-processing of data before modelling"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.7 Statistics for goodness-of-fit --> <xs:element name="goodness_of_fit"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.7"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.7"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Statistics for goodness-of-fit"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Statistics for goodness-of-fit"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.8 Robustness - Statistics obtained by leave-one-out cross-validation --> <xs:element name="loo"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.8"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.8"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Robustness - Statistics obtained by leave-one-out cross-validation"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Robustness - Statistics obtained by leave-one-out cross-validation"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.9 Robustness - Statistics obtained by leave-many-out cross-validation --> <xs:element name="lmo"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.9"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.9"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Robustness - Statistics obtained by leave-many-out cross-validation"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Robustness - Statistics obtained by leave-many-out cross-validation"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.10 Robustness - Statistics obtained by Y-scrambling --> <xs:element name="yscrambling"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.10"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.10"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Robustness - Statistics obtained by Y-scrambling"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Robustness - Statistics obtained by Y-scrambling"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.11 Robustness - Statistics obtained by bootstrap --> <xs:element name="bootstrap"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.11"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.11"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Robustness - Statistics obtained by bootstrap"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Robustness - Statistics obtained by bootstrap"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 6.12 Robustness - Statistics obtained by other methods --> <xs:element name="other_statistics"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="6.12"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="6.12"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Robustness - Statistics obtained by other methods"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Robustness - Statistics obtained by other methods"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Chapter 7 --> <xs:element name="QSAR_Predictivity"> <xs:complexType> <xs:sequence> <xs:element ref="validation_set_availability"/> <xs:element ref="validation_set_data"/> <xs:element ref="validation_set_descriptors"/> <xs:element ref="validation_dependent_var_availability"/> <xs:element ref="validation_other_info"/> <xs:element ref="experimental_design"/> <xs:element ref="validation_predictivity"/> <xs:element ref="validation_assessment"/> <xs:element ref="validation_comments"/> </xs:sequence> <xs:attribute name="chapter" default="7"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="External validation - OECD Principle 4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="External validation - OECD Principle 4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 7.1 Availability of the external validation set --> <xs:element name="validation_set_availability"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="answer" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Availability of the external validation set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Availability of the external validation set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 7.2 Available information for the external validation set --> <xs:element name="validation_set_data"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Available information for the external validation set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Available information for the external validation set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> <xs:attribute name="chemname" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="cas" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="smiles" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="inchi" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="mol" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="formula" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element> <!-- 7.3 Data for each descriptor variable for the external validation set --> <xs:element name="validation_set_descriptors"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Data for each descriptor variable for the external validation set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Data for each descriptor variable for the external validation set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="answer" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="All"/> <xs:enumeration value="Some"/> <xs:enumeration value="No"/> <xs:enumeration value="Unknown"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 7.4 Data for the dependent variable for the external validation set --> <xs:element name="validation_dependent_var_availability"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Data for the dependent variable for the external validation set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Data for the dependent variable for the external validation set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="answer" use="required"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="All"/> <xs:enumeration value="Some"/> <xs:enumeration value="No"/> <xs:enumeration value="Unknown"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 7.5 Other information about the external validation set --> <xs:element name="validation_other_info"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.5"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.5"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Other information about the external validation set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Other information about the external validation set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 7.6 Experimental design for data splitting --> <xs:element name="experimental_design"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.6"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.6"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Experimental design of test set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Experimental design of test set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 7.7 Predictivity - Statistics obtained by external validation --> <xs:element name="validation_predictivity"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.7"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.7"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Predictivity - Statistics obtained by external validation"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Predictivity - Statistics obtained by external validation"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 7.8 Predictivity - Assessment of the external validation set --> <xs:element name="validation_assessment"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.8"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.8"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Predictivity - Assessment of the external validation set"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Predictivity - Assessment of the external validation set"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 7.9 Comments on the external validation of the model --> <xs:element name="validation_comments"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="7.9"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="7.9"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Comments on the external validation of the model"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Comments on the external validation of the model"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Chapter 8 --> <xs:element name="QSAR_Interpretation"> <xs:complexType> <xs:sequence> <xs:element ref="mechanistic_basis"/> <xs:element ref="mechanistic_basis_comments"/> <xs:element ref="mechanistic_basis_info"/> </xs:sequence> <xs:attribute name="chapter" default="8"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="8"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Providing a mechanistic interpretation - OECD Principle 5"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Providing a mechanistic interpretation - OECD Principle 5"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 8.1 Mechanistic basis of the model: --> <xs:element name="mechanistic_basis"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="8.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="8.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Mechanistic basis of the model"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Mechanistic basis of the model"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 8.2 A priori or a posteriori mechanistic interpretation --> <xs:element name="mechanistic_basis_comments"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="8.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="8.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="A priori or a posteriori mechanistic interpretation"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="A priori or a posteriori mechanistic interpretation"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 8.3 Other information about the mechanistic interpretation --> <xs:element name="mechanistic_basis_info"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="8.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="8.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Other information about the mechanistic interpretation"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Other information about the mechanistic interpretation"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Chapter 9 --> <xs:element name="QSAR_Miscelaneous"> <xs:complexType> <xs:sequence> <xs:element ref="comments"/> <xs:element ref="bibliography"/> <xs:element ref="attachments"/> </xs:sequence> <xs:attribute name="chapter" default="9"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="9"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Miscellaneous information"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Miscellaneous information"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 9.1 Comments --> <xs:element name="comments"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="9.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="9.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Comments"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Comments"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 9.2 Bibliography --> <xs:element name="bibliography"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="publication_ref"/> </xs:sequence> <xs:attribute name="chapter" default="9.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="9.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Bibliography"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Bibliography"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 9.3 Supporting information --> <!-- added embedded attribute, expecting CDATA in Base64 v1.2 --> <xs:element name="attachments"> <xs:complexType> <xs:sequence> <xs:element ref="attachment_training_data"/> <xs:element ref="attachment_validation_data"/> <xs:element ref="attachment_documents"/> </xs:sequence> <xs:attribute name="chapter" default="9.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="9.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Supporting information"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Supporting information"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <xs:element name="attachment_training_data"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="molecules"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="attachment_validation_data"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="molecules"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="attachment_documents"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="document"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="molecules"> <xs:complexType> <xs:attribute name="embedded"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="url" use="required"/> <xs:attribute name="filetype"/> <xs:attribute name="description"/> </xs:complexType> </xs:element> <!-- http://www.ch.ic.ac.uk/chemime/Chemical MIME types --> <xs:element name="document"> <xs:complexType> <xs:attribute name="embedded"> <xs:simpleType> <xs:restriction base="xs:token"> <xs:enumeration value="Yes"/> <xs:enumeration value="No"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="url" use="required"/> <xs:attribute name="filetype"/> <xs:attribute name="description"/> </xs:complexType> </xs:element> <!-- 10. Summary (ECB Inventory) --> <xs:element name="QMRF_Summary"> <xs:complexType> <xs:sequence> <xs:element ref="QMRF_number"/> <xs:element ref="date_publication"/> <xs:element ref="keywords"/> <xs:element ref="summary_comments"/> </xs:sequence> <xs:attribute name="chapter" default="10"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="10"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Summary (JRC QSAR Model Database)"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Summary (JRC QSAR Model Database)"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- 10.1 QMRF number --> <xs:element name="QMRF_number"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="10.1"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="10.1"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="QMRF number"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="QMRF number"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <xs:element name="date_publication"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="10.2"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="10.2"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Publication date"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Publication date"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <xs:element name="keywords"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="10.3"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="10.3"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Keywords"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Keywords"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <xs:element name="summary_comments"> <xs:complexType mixed="true"> <xs:attribute name="chapter" default="10.4"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="10.4"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="name" default="Comments"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="Comments"/> </xs:restriction> </xs:simpleType> </xs:attribute> <xs:attribute name="help" default=""/> </xs:complexType> </xs:element> <!-- Misc repositories --> <xs:element name="Catalogs"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="software_catalog"/> <xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithms_catalog"/> <xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptors_catalog"/> <xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoints_catalog"/> <xs:element minOccurs="0" maxOccurs="unbounded" ref="publications_catalog"/> <xs:element minOccurs="0" maxOccurs="unbounded" ref="authors_catalog"/> </xs:sequence> </xs:complexType> </xs:element> <!-- Software catalog --> <xs:element name="software_catalog"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="software"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="software"> <xs:complexType> <xs:attribute name="id" use="required" type="xs:ID"/> <xs:attribute name="name" use="required"/> <xs:attribute name="url"/> <xs:attribute name="number" use="required"/> <xs:attribute name="description"/> <xs:attribute name="version"/> <xs:attribute name="contact"/> </xs:complexType> </xs:element> <xs:element name="software_ref"> <xs:complexType> <xs:attribute name="idref" use="required" type="xs:IDREF"/> <xs:attribute name="catalog" default="software_catalog"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="software_catalog"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element> <!-- Algorithms catalog --> <xs:element name="algorithms_catalog"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="algorithm"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="algorithm"> <xs:complexType> <xs:attribute name="id" use="required" type="xs:ID"/> <xs:attribute name="definition" use="required"/> <xs:attribute name="description" use="required"/> <xs:attribute name="publication_ref" type="xs:IDREF"/> </xs:complexType> </xs:element> <xs:element name="algorithm_ref"> <xs:complexType> <xs:attribute name="idref" use="required" type="xs:IDREF"/> <xs:attribute name="catalog" default="algorithms_catalog"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="algorithms_catalog"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element> <!-- Descriptors catalog --> <xs:element name="descriptors_catalog"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="descriptor"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="descriptor"> <xs:complexType> <xs:attribute name="id" use="required" type="xs:ID"/> <xs:attribute name="name" use="required"/> <xs:attribute name="units" use="required"/> <xs:attribute name="description" use="required"/> <xs:attribute name="publication_ref" type="xs:IDREF"/> </xs:complexType> </xs:element> <xs:element name="descriptor_ref"> <xs:complexType> <xs:attribute name="idref" use="required" type="xs:IDREF"/> <xs:attribute name="catalog" default="descriptors_catalog"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="descriptors_catalog"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element> <!-- Endpoints catalog --> <!-- subgroup attribute added version 0.9 --> <xs:element name="endpoints_catalog"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="endpoint"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="endpoint"> <xs:complexType> <xs:attribute name="id" use="required" type="xs:ID"/> <xs:attribute name="name" use="required"/> <xs:attribute name="subgroup"/> <xs:attribute name="group"/> </xs:complexType> </xs:element> <xs:element name="endpoint_ref"> <xs:complexType> <xs:attribute name="idref" use="required" type="xs:IDREF"/> <xs:attribute name="catalog" default="endpoints_catalog"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="endpoints_catalog"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element> <!-- Authors catalog. Number attribute should be unique, will be used in QMRF number generation --> <xs:element name="authors_catalog"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="author"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="author"> <xs:complexType> <xs:attribute name="id" use="required" type="xs:ID"/> <xs:attribute name="name" use="required"/> <xs:attribute name="affiliation"/> <xs:attribute name="contact"/> <xs:attribute name="url"/> <xs:attribute name="email"/> <xs:attribute name="number" use="required"/> </xs:complexType> </xs:element> <xs:element name="author_ref"> <xs:complexType> <xs:attribute name="idref" use="required" type="xs:IDREF"/> <xs:attribute name="catalog" default="authors_catalog"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="authors_catalog"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element> <!-- Publications catalog --> <xs:element name="publications_catalog"> <xs:complexType> <xs:sequence> <xs:element minOccurs="0" maxOccurs="unbounded" ref="publication"/> </xs:sequence> </xs:complexType> </xs:element> <xs:element name="publication"> <xs:complexType> <xs:attribute name="id" use="required" type="xs:ID"/> <xs:attribute name="title" use="required"/> <xs:attribute name="url"/> </xs:complexType> </xs:element> <xs:element name="publication_ref"> <xs:complexType> <xs:attribute name="idref" use="required" type="xs:IDREF"/> <xs:attribute name="number" default=""/> <xs:attribute name="catalog" default="publications_catalog"> <xs:simpleType> <xs:restriction base="xs:string"> <xs:enumeration value="publications_catalog"/> </xs:restriction> </xs:simpleType> </xs:attribute> </xs:complexType> </xs:element>
</xs:schema>