iniitial commit

16 files changed, 3229 insertions, 0 deletions

diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..1931eb9
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,2 @@
+*.*~
+*~
diff --git a/.yardopts b/.yardopts
new file mode 100644
index 0000000..f4a7b90
--- /dev/null
+++ b/.yardopts
@@ -0,0 +1,4 @@
+--readme README.md
+--title 'QMRF reporting class for opentox'
+--charset utf-8
+yardoc  lib/*.rb - README.md ChangeLog VERSION LICENSE
diff --git a/ChangeLog b/ChangeLog
new file mode 100644
index 0000000..7b71772
--- /dev/null
+++ b/ChangeLog
@@ -0,0 +1,3 @@
+v0.0.1
+* initial version
+
diff --git a/Gemfile b/Gemfile
new file mode 100644
index 0000000..6109aa6
--- /dev/null
+++ b/Gemfile
@@ -0,0 +1,3 @@
+source "https://rubygems.org"
+gemspec
+gem "nokogiri"
\ No newline at end of file
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000..8cdb845
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,340 @@
+                    GNU GENERAL PUBLIC LICENSE
+                       Version 2, June 1991
+
+ Copyright (C) 1989, 1991 Free Software Foundation, Inc., <http://fsf.org/>
+ 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
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+  `Gnomovision' (which makes passes at compilers) written by James Hacker.
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+This General Public License does not permit incorporating your program into
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+
diff --git a/README.md b/README.md
new file mode 100644
index 0000000..47483bc
--- /dev/null
+++ b/README.md
@@ -0,0 +1,32 @@
+# lazar-report
+QMRF reporting extension to OpenTox ruby modules and lazar
+## About
+Class for QMRF reporting. 
+Provides a ruby OpenTox class to prepare an initial version of a QMRF report. 
+The XML output is in QMRF version 1.3 and can be finalized with the QMRF editor 2.0 (https://sourceforge.net/projects/qmrf/)  
+
+
+
+## Usage
+create a new report, add some content and show output:
+```ruby 
+require ""
+
+# create a new report
+report = OpenTox::QMRFReport.new
+
+# add a title
+report.change_qmrf_tag "QSAR_title", "My QSAR Title"
+
+# add a publication to the publication catalog
+report.change_catalog :publications_catalog, :publications_catalog_1, {:title => "MyName M (2016) My Publication Title, QSAR News, 10, 14-22", :url => "http://myqsarnewsmag.dom"}
+
+# link/reference the publication to the report bibliography
+report.ref_catalog :bibliography, :publications_catalog, :publications_catalog_1
+
+# output
+puts report.to_xml
+
+# validate a report (as created above) against qmrf.xsd
+report.validate
+```
diff --git a/VERSION b/VERSION
new file mode 100644
index 0000000..8a9ecc2
--- /dev/null
+++ b/VERSION
@@ -0,0 +1 @@
+0.0.1
\ No newline at end of file
diff --git a/lib/qmrf-report.rb b/lib/qmrf-report.rb
new file mode 100644
index 0000000..fdce433
--- /dev/null
+++ b/lib/qmrf-report.rb
@@ -0,0 +1,140 @@
+require "nokogiri"
+
+# OpenTox module
+module OpenTox
+
+  #Class for QMRF reporting. 
+  #
+  #Provides a ruby OpenTox class to prepare an initial version of a QMRF report. 
+  #The XML output is in QMRF version 1.3 and can be finalized with the QMRF editor 2.0 (https://sourceforge.net/projects/qmrf/)  
+  #@example Report
+  #  require ""
+  #  report = OpenTox::QMRFReport.new
+  #  report.change_qmrf_tag "QSAR_title", "My QSAR Title"
+  #  report.change_catalog :publications_catalog, :publications_catalog_1, {:title => "MyName M (2016) My Publication Title, QSAR News, 10, 14-22", :url => "http://myqsarnewsmag.dom"}
+  #  report.ref_catalog :bibliography, :publications_catalog, :publications_catalog_1
+  #  puts report.to_xml
+
+  class QMRFReport
+    # QMRF XML Schema file 
+    SCHEMA_FILE   = File.join(File.dirname(__FILE__),"template/qmrf.xsd")
+    # QMRF XML Template file
+    TEMPLATE_FILE = File.join(File.dirname(__FILE__),"template/qmrf.xml")
+    
+    attr_accessor :xml, :report
+
+    # Open an existing QMRF xml report
+    # @param [String] file Name of the file
+    def open file
+      xml = File.read("#{file}")
+      @report = Nokogiri.XML(xml)
+    end
+
+    # Initialize a new report instance from qmrf template
+    def initialize
+      xml = File.read(TEMPLATE_FILE)
+      @report = Nokogiri.XML(xml)
+    end
+
+    # returns XML representation (QMRF XML report) of report instance
+    # @return [String] returns XML
+    def to_xml
+      @report.to_xml
+    end
+
+    # Change a value
+    # e.G.: <QSAR_title chapter="1.1" help="" name="QSAR identifier (title)">Title of My QSAR</QSAR_title>
+    # @param [String] key Name of the node
+    # @param [String] value Value to change
+    # @return [Error]  returns Error message if fails
+    def change_qmrf_tag key, value
+      raise "Can not edit attribute #{key} directly. Edit the catalog with 'report.change_catalog(catalog, key, value)'." if ["QSAR_software","QSAR_Algorithm", ""].include? key
+      t = @report.at_css key
+      t.content = value
+    end
+
+    # Change a catalog
+    # @param [String] catalog Name of the catalog - One of "software_catalog", "algorithms_catalog", "descriptors_catalog", "endpoints_catalog", "publications_catalog", "authors_catalog" in QMRF v1.3
+    # @param [String] id Single entry node in the catalog e.G.: "<software contact='mycontact@mydomain.dom' description="My QSAR Software " id="software_catalog_2" name="MySoftware" number="" url="https://mydomain.dom"/>
+    # @param [Hash] valuehash Key-Value Hash with attributes for a single catalog node
+    # @return [Error]  returns Error message if fails
+    def change_catalog catalog, id, valuehash
+      catalog_exists? catalog
+      if @report.at_css("#{catalog}").at("//*[@id='#{id}']")
+        valuehash.each do |key, value|
+          @report.at_css("#{catalog}").at("//*[@id='#{id}']")["#{key}"]= value
+        end
+      else
+        cat = @report.at_css("#{catalog}")
+        newentry = Nokogiri::XML::Node.new("#{catalog.to_s.gsub(/s?_catalog/,'')}", self.report)
+        newentry["id"] = id
+        valuehash.each do |key, value|
+          newentry["#{key}"] = value
+        end
+        cat << newentry
+      end
+    end
+
+    # Set reference to a catalog entry.
+    # e.g.: reference an author entry from authors_catalog to Chapter 2.2 QMRF authors
+    #@example ref_catalog
+    #  report.ref_catalog 'qmrf_authors', 'authors_catalog', 'firstauthor'
+    # @param [String] chapter Name of the chapter to add the catalog reference. e.g.: qmrf_authors, model_authors, QSAR_software, ...
+    # @param [String] catalog Name of the catalog 
+    # @param [String] id entry node in the catalog
+    def ref_catalog chapter, catalog, id
+      catalog_exists? catalog
+      if @report.at_css("#{catalog}").at("//*[@id='#{id}']")
+        chap = @report.at_css("#{chapter}")
+        if chap.at("//*[@idref='#{id}']").nil?
+          newentry = Nokogiri::XML::Node.new("#{catalog.to_s.gsub(/s?_catalog/,'_ref')}", self.report)
+          newentry["idref"] = id
+          chap << newentry
+        end
+      else
+        raise "catalog entry with id: #{id} do not exist."      
+      end
+    end
+
+    # get value of a QMRF node
+    # @param [String] key Nodename e.g.: "QSAR_title"
+    # @return [String] returns value
+    def get_qmrf_tag key
+      t = @report.at_css key
+      t.content
+    end
+
+    # get an attribute from a catalog entry
+    # @param [String] catalog Name of the catalog
+    # @param [String] id entry id in the catalog 
+    # @param [String] key returns value of a key in a catalog node
+    # @return [String, false] returns value of a key in a catalog node or false if catalog entry do not exists.
+    def get_catalog_value catalog, id, key
+      catalog_exists? catalog
+      if @report.at_css("#{catalog}").at("//*[@id='#{id}']")
+        @report.at_css("#{catalog}").at("//*[@id='#{id}']")["#{key}"]
+      else
+        return false
+      end
+    end
+
+    # Check if a catalog exists in this QMRF version
+    # @param [String] catalog Catalog
+    # @return [Error, true]  returns true or Error if a catalog do not exists
+    def catalog_exists? catalog
+      raise "Unknown catalog: #{catalog}" unless ["software_catalog", "algorithms_catalog", "descriptors_catalog", "endpoints_catalog", "publications_catalog", "authors_catalog"].include? catalog.to_s
+      true
+    end
+
+    # Validates a report instance against qmrf.xsd (XML Structure Definition)
+    def validate
+      xsd = Nokogiri::XML::Schema(File.read(SCHEMA_FILE))
+      out = ""
+      xsd.validate(@report).each do |error|
+        out << error.message unless error.message == "Element 'algorithm', attribute 'publication_ref': '' is not a valid value of the atomic type 'xs:IDREF'." || error.message == "Element 'descriptor', attribute 'publication_ref': '' is not a valid value of the atomic type 'xs:IDREF'."
+      end
+      return out
+    end
+
+  end
+end
\ No newline at end of file
diff --git a/lib/template/qmrf.xml b/lib/template/qmrf.xml
new file mode 100644
index 0000000..56dee5e
--- /dev/null
+++ b/lib/template/qmrf.xml
@@ -0,0 +1,146 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<!DOCTYPE QMRF PUBLIC "http://qmrf.sourceforge.net/qmrf.dtd" "qmrf.dtd">
+<QMRF author="Joint Research Centre, European Commission" contact="Joint Research Centre, European Commission" date="July 2007" email="JRC-IHCP-COMPUTOX@ec.europa.eu" name="(Q)SAR Model Reporting Format" schema_version="1.0" url="http://ihcp.jrc.ec.europa.eu/" version="1.3">
+<QMRF_chapters>
+<QSAR_identifier chapter="1" help="" name="QSAR identifier">
+<QSAR_title chapter="1.1" help="" name="QSAR identifier (title)"/>
+<QSAR_models chapter="1.2" help="" name="Other related models"/>
+<QSAR_software chapter="1.3" help="" name="Software coding the model">
+			
+      <software_ref idref="firstsoftware"/>
+</QSAR_software>
+</QSAR_identifier>
+<QSAR_General_information chapter="2" help="" name="General information">
+<qmrf_date chapter="2.1" help="" name="Date of QMRF"/>
+<qmrf_authors chapter="2.2" help="" name="QMRF author(s) and contact details">
+		
+      <author_ref idref="firstauthor"/>
+</qmrf_authors>
+<qmrf_date_revision chapter="2.3" help="" name="Date of QMRF update(s)"/>
+<qmrf_revision chapter="2.4" help="" name="QMRF update(s)"/>
+<model_authors chapter="2.5" help="" name="Model developer(s) and contact details">
+		
+      <author_ref idref="modelauthor"/>
+</model_authors>
+<model_date chapter="2.6" help="" name="Date of model development and/or publication"/>
+<references chapter="2.7" help="" name="Reference(s) to main scientific papers and/or software package">
+
+      </references>
+<info_availability chapter="2.8" help="" name="Availability of information about the model"/>
+<related_models chapter="2.9" help="" name="Availability of another QMRF for exactly the same model"/>
+</QSAR_General_information>
+<QSAR_Endpoint chapter="3" help="" name="Defining the endpoint - OECD Principle 1">
+<model_species chapter="3.1" help="" name="Species"/>
+<model_endpoint chapter="3.2" help="" name="Endpoint">
+
+      </model_endpoint>
+<endpoint_comments chapter="3.3" help="" name="Comment on endpoint"/>
+<endpoint_units chapter="3.4" help="" name="Endpoint units"/>
+<endpoint_variable chapter="3.5" help="" name="Dependent variable"/>
+<endpoint_protocol chapter="3.6" help="" name="Experimental protocol"/>
+<endpoint_data_quality chapter="3.7" help="" name="Endpoint data quality and variability"/>
+</QSAR_Endpoint>
+<QSAR_Algorithm chapter="4" help="" name="Defining the algorithm - OECD Principle 2">
+<algorithm_type chapter="4.1" help="" name="Type of model"/>
+<algorithm_explicit chapter="4.2" help="" name="Explicit algorithm">
+<algorithm_ref idref="algorithms_catalog_1"/>
+<equation/>
+</algorithm_explicit>
+<algorithms_descriptors chapter="4.3" help="" name="Descriptors in the model">
+      
+      <descriptor_ref idref="descriptors_catalog_1"/>
+</algorithms_descriptors>
+<descriptors_selection chapter="4.4" help="" name="Descriptor selection"/>
+<descriptors_generation chapter="4.5" help="" name="Algorithm and descriptor generation"/>
+<descriptors_generation_software chapter="4.6" help="" name="Software name and version for descriptor generation" options="">
+				
+      <software_ref idref="software_catalog_2"/>
+</descriptors_generation_software>
+<descriptors_chemicals_ratio chapter="4.7" help="" name="Chemicals/Descriptors ratio"/>
+</QSAR_Algorithm>
+<QSAR_Applicability_domain chapter="5" help="" name="Defining the applicability domain - OECD Principle 3">
+<app_domain_description chapter="5.1" help="" name="Description of the applicability domain of the model"/>
+<app_domain_method chapter="5.2" help="" name="Method used to assess the applicability domain"/>
+<app_domain_software chapter="5.3" help="" name="Software name and version for applicability domain assessment">
+
+      <software_ref idref="software_catalog_3"/>
+</app_domain_software>
+<applicability_limits chapter="5.4" help="" name="Limits of applicability"/>
+</QSAR_Applicability_domain>
+<QSAR_Robustness chapter="6" help="" name="Internal validation - OECD Principle 4">
+<training_set_availability answer="Yes" chapter="6.1" help="" name="Availability of the training set"/>
+<training_set_data cas="Yes" chapter="6.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the training set" smiles="Yes"/>
+<training_set_descriptors answer="All" chapter="6.3" help="" name="Data for each descriptor variable for the training set"/>
+<dependent_var_availability answer="All" chapter="6.4" help="" name="Data for the dependent variable for the training set"/>
+<other_info chapter="6.5" help="" name="Other information about the training set"/>
+<preprocessing chapter="6.6" help="" name="Pre-processing of data before modelling"/>
+<goodness_of_fit chapter="6.7" help="" name="Statistics for goodness-of-fit"/>
+<loo chapter="6.8" help="" name="Robustness - Statistics obtained by leave-one-out cross-validation"/>
+<lmo chapter="6.9" help="" name="Robustness - Statistics obtained by leave-many-out cross-validation"/>
+<yscrambling chapter="6.10" help="" name="Robustness - Statistics obtained by Y-scrambling"/>
+<bootstrap chapter="6.11" help="" name="Robustness - Statistics obtained by bootstrap"/>
+<other_statistics chapter="6.12" help="" name="Robustness - Statistics obtained by other methods"/>
+</QSAR_Robustness>
+<QSAR_Predictivity chapter="7" help="" name="External validation - OECD Principle 4">
+<validation_set_availability answer="Yes" chapter="7.1" help="" name="Availability of the external validation set"/>
+<validation_set_data cas="Yes" chapter="7.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the external validation set" smiles="Yes"/>
+<validation_set_descriptors answer="All" chapter="7.3" help="" name="Data for each descriptor variable for the external validation set"/>
+<validation_dependent_var_availability answer="All" chapter="7.4" help="" name="Data for the dependent variable for the external validation set"/>
+<validation_other_info chapter="7.5" help="" name="Other information about the external validation set"/>
+<experimental_design chapter="7.6" help="" name="Experimental design of test set"/>
+<validation_predictivity chapter="7.7" help="" name="Predictivity - Statistics obtained by external validation"/>
+<validation_assessment chapter="7.8" help="" name="Predictivity - Assessment of the external validation set"/>
+<validation_comments chapter="7.9" help="" name="Comments on the external validation of the model"/>
+</QSAR_Predictivity>
+<QSAR_Interpretation chapter="8" help="" name="Providing a mechanistic interpretation - OECD Principle 5">
+<mechanistic_basis chapter="8.1" help="" name="Mechanistic basis of the model"/>
+<mechanistic_basis_comments chapter="8.2" help="" name="A priori or a posteriori mechanistic interpretation"/>
+<mechanistic_basis_info chapter="8.3" help="" name="Other information about the mechanistic interpretation"/>
+</QSAR_Interpretation>
+<QSAR_Miscelaneous chapter="9" help="" name="Miscellaneous information">
+<comments chapter="9.1" help="" name="Comments"/>
+<bibliography chapter="9.2" help="" name="Bibliography">
+				
+      <publication_ref idref="publications_catalog_1"/>
+</bibliography>
+<attachments chapter="9.3" help="" name="Supporting information">
+        
+        
+        
+        
+        
+        
+      <attachment_training_data/>
+<attachment_validation_data/>
+<attachment_documents/>
+</attachments>
+</QSAR_Miscelaneous>
+<QMRF_Summary chapter="10" help="" name="Summary (JRC QSAR Model Database)">
+<QMRF_number chapter="10.1" help="" name="QMRF number">To be entered by JRC</QMRF_number>
+<date_publication chapter="10.2" help="" name="Publication date">To be entered by JRC</date_publication>
+<keywords chapter="10.3" help="" name="Keywords">To be entered by JRC</keywords>
+<summary_comments chapter="10.4" help="" name="Comments">To be entered by JRC</summary_comments>
+</QMRF_Summary>
+</QMRF_chapters>
+<Catalogs>
+<software_catalog>
+<software contact="" description="" id="firstsoftware" name="" number="" url=""/>
+<software contact="" description="" id="software_catalog_2" name="" number="" url=""/>
+<software contact="" description="" id="software_catalog_3" name="" number="" url=""/>
+</software_catalog>
+<algorithms_catalog>
+<algorithm definition="" description="" id="algorithms_catalog_1" publication_ref=""/>
+</algorithms_catalog>
+<descriptors_catalog>
+<descriptor description="" id="descriptors_catalog_1" name="" publication_ref="" units=""/>
+</descriptors_catalog>
+<endpoints_catalog/>
+<publications_catalog>
+<publication id="publications_catalog_1" title="" url=""/>
+</publications_catalog>
+<authors_catalog>
+<author affiliation="" contact="" email="" id="firstauthor" name="" number="" url=""/>
+<author affiliation="" contact="" email="" id="modelauthor" name="" number="" url=""/>
+</authors_catalog>
+</Catalogs>
+</QMRF>
diff --git a/lib/template/qmrf.xsd b/lib/template/qmrf.xsd
new file mode 100644
index 0000000..4dd8fa1
--- /dev/null
+++ b/lib/template/qmrf.xsd
@@ -0,0 +1,2018 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!-- QMRF DTD -->
+<!-- DOCTYPE QMRF SYSTEM "qmrf.dtd" -->
+<xs:schema xmlns:xs="http://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>
diff --git a/qmrf-report.gemspec b/qmrf-report.gemspec
new file mode 100644
index 0000000..2472dba
--- /dev/null
+++ b/qmrf-report.gemspec
@@ -0,0 +1,21 @@
+# -*- encoding: utf-8 -*-
+
+Gem::Specification.new do |s|
+  s.name        = "qmrf-report"
+  s.version     = File.read("./VERSION")
+  s.date        = "2016-08-19"
+  s.authors     = ["Micha Rautenberg"]
+  s.email       = ["rautenberg@in-silico.ch"]
+  s.homepage    = "http://github.com/opentox/qmrf-report"
+  s.summary     = %q{qmrf-report}
+  s.description = %q{QMRF reporting for OpenTox ruby module and Lazar Toxicology Predictions}
+  s.license     = 'GPL-3'
+
+  #s.rubyforge_project = "qmrf-report"
+
+  s.files       = `git ls-files`.split("\n")
+  s.required_ruby_version = '>= 2.0.0'
+
+  s.add_runtime_dependency "nokogiri"
+
+end
\ No newline at end of file
diff --git a/test/data/qmrf_t4.xml b/test/data/qmrf_t4.xml
new file mode 100644
index 0000000..16a12bf
--- /dev/null
+++ b/test/data/qmrf_t4.xml
@@ -0,0 +1,146 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<!DOCTYPE QMRF PUBLIC "http://qmrf.sourceforge.net/qmrf.dtd" "qmrf.dtd">
+<QMRF author="Joint Research Centre, European Commission" contact="Joint Research Centre, European Commission" date="July 2007" email="JRC-IHCP-COMPUTOX@ec.europa.eu" name="(Q)SAR Model Reporting Format" schema_version="1.0" url="http://ihcp.jrc.ec.europa.eu/" version="1.3">
+<QMRF_chapters>
+<QSAR_identifier chapter="1" help="" name="QSAR identifier">
+<QSAR_title chapter="1.1" help="" name="QSAR identifier (title)">My QSAR Title</QSAR_title>
+<QSAR_models chapter="1.2" help="" name="Other related models">My QSAR Model</QSAR_models>
+<QSAR_software chapter="1.3" help="" name="Software coding the model">
+			
+      <software_ref idref="firstsoftware"/>
+</QSAR_software>
+</QSAR_identifier>
+<QSAR_General_information chapter="2" help="" name="General information">
+<qmrf_date chapter="2.1" help="" name="Date of QMRF"/>
+<qmrf_authors chapter="2.2" help="" name="QMRF author(s) and contact details">
+		
+      <author_ref idref="firstauthor"/>
+</qmrf_authors>
+<qmrf_date_revision chapter="2.3" help="" name="Date of QMRF update(s)"/>
+<qmrf_revision chapter="2.4" help="" name="QMRF update(s)"/>
+<model_authors chapter="2.5" help="" name="Model developer(s) and contact details">
+		
+      <author_ref idref="modelauthor"/>
+</model_authors>
+<model_date chapter="2.6" help="" name="Date of model development and/or publication"/>
+<references chapter="2.7" help="" name="Reference(s) to main scientific papers and/or software package">
+
+      </references>
+<info_availability chapter="2.8" help="" name="Availability of information about the model"/>
+<related_models chapter="2.9" help="" name="Availability of another QMRF for exactly the same model"/>
+</QSAR_General_information>
+<QSAR_Endpoint chapter="3" help="" name="Defining the endpoint - OECD Principle 1">
+<model_species chapter="3.1" help="" name="Species"/>
+<model_endpoint chapter="3.2" help="" name="Endpoint">
+
+      </model_endpoint>
+<endpoint_comments chapter="3.3" help="" name="Comment on endpoint"/>
+<endpoint_units chapter="3.4" help="" name="Endpoint units"/>
+<endpoint_variable chapter="3.5" help="" name="Dependent variable"/>
+<endpoint_protocol chapter="3.6" help="" name="Experimental protocol"/>
+<endpoint_data_quality chapter="3.7" help="" name="Endpoint data quality and variability"/>
+</QSAR_Endpoint>
+<QSAR_Algorithm chapter="4" help="" name="Defining the algorithm - OECD Principle 2">
+<algorithm_type chapter="4.1" help="" name="Type of model"/>
+<algorithm_explicit chapter="4.2" help="" name="Explicit algorithm">
+<algorithm_ref idref="algorithms_catalog_1"/>
+<equation/>
+</algorithm_explicit>
+<algorithms_descriptors chapter="4.3" help="" name="Descriptors in the model">
+      
+      <descriptor_ref idref="descriptors_catalog_1"/>
+</algorithms_descriptors>
+<descriptors_selection chapter="4.4" help="" name="Descriptor selection"/>
+<descriptors_generation chapter="4.5" help="" name="Algorithm and descriptor generation"/>
+<descriptors_generation_software chapter="4.6" help="" name="Software name and version for descriptor generation" options="">
+				
+      <software_ref idref="software_catalog_2"/>
+</descriptors_generation_software>
+<descriptors_chemicals_ratio chapter="4.7" help="" name="Chemicals/Descriptors ratio"/>
+</QSAR_Algorithm>
+<QSAR_Applicability_domain chapter="5" help="" name="Defining the applicability domain - OECD Principle 3">
+<app_domain_description chapter="5.1" help="" name="Description of the applicability domain of the model"/>
+<app_domain_method chapter="5.2" help="" name="Method used to assess the applicability domain"/>
+<app_domain_software chapter="5.3" help="" name="Software name and version for applicability domain assessment">
+
+      <software_ref idref="software_catalog_3"/>
+</app_domain_software>
+<applicability_limits chapter="5.4" help="" name="Limits of applicability"/>
+</QSAR_Applicability_domain>
+<QSAR_Robustness chapter="6" help="" name="Internal validation - OECD Principle 4">
+<training_set_availability answer="Yes" chapter="6.1" help="" name="Availability of the training set"/>
+<training_set_data cas="Yes" chapter="6.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the training set" smiles="Yes"/>
+<training_set_descriptors answer="All" chapter="6.3" help="" name="Data for each descriptor variable for the training set"/>
+<dependent_var_availability answer="All" chapter="6.4" help="" name="Data for the dependent variable for the training set"/>
+<other_info chapter="6.5" help="" name="Other information about the training set"/>
+<preprocessing chapter="6.6" help="" name="Pre-processing of data before modelling"/>
+<goodness_of_fit chapter="6.7" help="" name="Statistics for goodness-of-fit"/>
+<loo chapter="6.8" help="" name="Robustness - Statistics obtained by leave-one-out cross-validation"/>
+<lmo chapter="6.9" help="" name="Robustness - Statistics obtained by leave-many-out cross-validation"/>
+<yscrambling chapter="6.10" help="" name="Robustness - Statistics obtained by Y-scrambling"/>
+<bootstrap chapter="6.11" help="" name="Robustness - Statistics obtained by bootstrap"/>
+<other_statistics chapter="6.12" help="" name="Robustness - Statistics obtained by other methods"/>
+</QSAR_Robustness>
+<QSAR_Predictivity chapter="7" help="" name="External validation - OECD Principle 4">
+<validation_set_availability answer="Yes" chapter="7.1" help="" name="Availability of the external validation set"/>
+<validation_set_data cas="Yes" chapter="7.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the external validation set" smiles="Yes"/>
+<validation_set_descriptors answer="All" chapter="7.3" help="" name="Data for each descriptor variable for the external validation set"/>
+<validation_dependent_var_availability answer="All" chapter="7.4" help="" name="Data for the dependent variable for the external validation set"/>
+<validation_other_info chapter="7.5" help="" name="Other information about the external validation set"/>
+<experimental_design chapter="7.6" help="" name="Experimental design of test set"/>
+<validation_predictivity chapter="7.7" help="" name="Predictivity - Statistics obtained by external validation"/>
+<validation_assessment chapter="7.8" help="" name="Predictivity - Assessment of the external validation set"/>
+<validation_comments chapter="7.9" help="" name="Comments on the external validation of the model"/>
+</QSAR_Predictivity>
+<QSAR_Interpretation chapter="8" help="" name="Providing a mechanistic interpretation - OECD Principle 5">
+<mechanistic_basis chapter="8.1" help="" name="Mechanistic basis of the model"/>
+<mechanistic_basis_comments chapter="8.2" help="" name="A priori or a posteriori mechanistic interpretation"/>
+<mechanistic_basis_info chapter="8.3" help="" name="Other information about the mechanistic interpretation"/>
+</QSAR_Interpretation>
+<QSAR_Miscelaneous chapter="9" help="" name="Miscellaneous information">
+<comments chapter="9.1" help="" name="Comments"/>
+<bibliography chapter="9.2" help="" name="Bibliography">
+				
+      <publication_ref idref="publications_catalog_1"/>
+</bibliography>
+<attachments chapter="9.3" help="" name="Supporting information">
+        
+        
+        
+        
+        
+        
+      <attachment_training_data/>
+<attachment_validation_data/>
+<attachment_documents/>
+</attachments>
+</QSAR_Miscelaneous>
+<QMRF_Summary chapter="10" help="" name="Summary (JRC QSAR Model Database)">
+<QMRF_number chapter="10.1" help="" name="QMRF number">To be entered by JRC</QMRF_number>
+<date_publication chapter="10.2" help="" name="Publication date">To be entered by JRC</date_publication>
+<keywords chapter="10.3" help="" name="Keywords">To be entered by JRC</keywords>
+<summary_comments chapter="10.4" help="" name="Comments">To be entered by JRC</summary_comments>
+</QMRF_Summary>
+</QMRF_chapters>
+<Catalogs>
+<software_catalog>
+<software contact="" description="" id="firstsoftware" name="" number="" url=""/>
+<software contact="" description="" id="software_catalog_2" name="" number="" url=""/>
+<software contact="" description="" id="software_catalog_3" name="" number="" url=""/>
+</software_catalog>
+<algorithms_catalog>
+<algorithm definition="" description="" id="algorithms_catalog_1" publication_ref=""/>
+</algorithms_catalog>
+<descriptors_catalog>
+<descriptor description="" id="descriptors_catalog_1" name="" publication_ref="" units=""/>
+</descriptors_catalog>
+<endpoints_catalog/>
+<publications_catalog>
+<publication id="publications_catalog_1" title="" url=""/>
+</publications_catalog>
+<authors_catalog>
+<author affiliation="" contact="" email="" id="firstauthor" name="" number="" url=""/>
+<author affiliation="" contact="" email="" id="modelauthor" name="" number="" url=""/>
+</authors_catalog>
+</Catalogs>
+</QMRF>
diff --git a/test/data/qmrf_t7.xml b/test/data/qmrf_t7.xml
new file mode 100644
index 0000000..038110e
--- /dev/null
+++ b/test/data/qmrf_t7.xml
@@ -0,0 +1,146 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<!DOCTYPE QMRF PUBLIC "http://qmrf.sourceforge.net/qmrf.dtd" "qmrf.dtd">
+<QMRF author="Joint Research Centre, European Commission" contact="Joint Research Centre, European Commission" date="July 2007" email="JRC-IHCP-COMPUTOX@ec.europa.eu" name="(Q)SAR Model Reporting Format" schema_version="1.0" url="http://ihcp.jrc.ec.europa.eu/" version="1.3">
+<QMRF_chapters>
+<QSAR_identifier chapter="1" help="" name="QSAR identifier">
+<QSAR_title chapter="1.1" help="" name="QSAR identifier (title)">My QSAR Title</QSAR_title>
+<QSAR_models chapter="1.2" help="" name="Other related models">My QSAR Model</QSAR_models>
+<QSAR_software chapter="1.3" help="" name="Software coding the model">
+			
+      <software_ref idref="firstsoftware"/>
+</QSAR_software>
+</QSAR_identifier>
+<QSAR_General_information chapter="2" help="" name="General information">
+<qmrf_date chapter="2.1" help="" name="Date of QMRF"/>
+<qmrf_authors chapter="2.2" help="" name="QMRF author(s) and contact details">
+		
+      <author_ref idref="firstauthor"/>
+</qmrf_authors>
+<qmrf_date_revision chapter="2.3" help="" name="Date of QMRF update(s)"/>
+<qmrf_revision chapter="2.4" help="" name="QMRF update(s)"/>
+<model_authors chapter="2.5" help="" name="Model developer(s) and contact details">
+		
+      <author_ref idref="modelauthor"/>
+</model_authors>
+<model_date chapter="2.6" help="" name="Date of model development and/or publication"/>
+<references chapter="2.7" help="" name="Reference(s) to main scientific papers and/or software package">
+
+      </references>
+<info_availability chapter="2.8" help="" name="Availability of information about the model"/>
+<related_models chapter="2.9" help="" name="Availability of another QMRF for exactly the same model"/>
+</QSAR_General_information>
+<QSAR_Endpoint chapter="3" help="" name="Defining the endpoint - OECD Principle 1">
+<model_species chapter="3.1" help="" name="Species"/>
+<model_endpoint chapter="3.2" help="" name="Endpoint">
+
+      </model_endpoint>
+<endpoint_comments chapter="3.3" help="" name="Comment on endpoint"/>
+<endpoint_units chapter="3.4" help="" name="Endpoint units"/>
+<endpoint_variable chapter="3.5" help="" name="Dependent variable"/>
+<endpoint_protocol chapter="3.6" help="" name="Experimental protocol"/>
+<endpoint_data_quality chapter="3.7" help="" name="Endpoint data quality and variability"/>
+</QSAR_Endpoint>
+<QSAR_Algorithm chapter="4" help="" name="Defining the algorithm - OECD Principle 2">
+<algorithm_type chapter="4.1" help="" name="Type of model"/>
+<algorithm_explicit chapter="4.2" help="" name="Explicit algorithm">
+<algorithm_ref idref="algorithms_catalog_1"/>
+<equation/>
+</algorithm_explicit>
+<algorithms_descriptors chapter="4.3" help="" name="Descriptors in the model">
+      
+      <descriptor_ref idref="descriptors_catalog_1"/>
+</algorithms_descriptors>
+<descriptors_selection chapter="4.4" help="" name="Descriptor selection"/>
+<descriptors_generation chapter="4.5" help="" name="Algorithm and descriptor generation"/>
+<descriptors_generation_software chapter="4.6" help="" name="Software name and version for descriptor generation" options="">
+				
+      <software_ref idref="software_catalog_2"/>
+</descriptors_generation_software>
+<descriptors_chemicals_ratio chapter="4.7" help="" name="Chemicals/Descriptors ratio"/>
+</QSAR_Algorithm>
+<QSAR_Applicability_domain chapter="5" help="" name="Defining the applicability domain - OECD Principle 3">
+<app_domain_description chapter="5.1" help="" name="Description of the applicability domain of the model"/>
+<app_domain_method chapter="5.2" help="" name="Method used to assess the applicability domain"/>
+<app_domain_software chapter="5.3" help="" name="Software name and version for applicability domain assessment">
+
+      <software_ref idref="software_catalog_3"/>
+</app_domain_software>
+<applicability_limits chapter="5.4" help="" name="Limits of applicability"/>
+</QSAR_Applicability_domain>
+<QSAR_Robustness chapter="6" help="" name="Internal validation - OECD Principle 4">
+<training_set_availability answer="Yes" chapter="6.1" help="" name="Availability of the training set"/>
+<training_set_data cas="Yes" chapter="6.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the training set" smiles="Yes"/>
+<training_set_descriptors answer="All" chapter="6.3" help="" name="Data for each descriptor variable for the training set"/>
+<dependent_var_availability answer="All" chapter="6.4" help="" name="Data for the dependent variable for the training set"/>
+<other_info chapter="6.5" help="" name="Other information about the training set"/>
+<preprocessing chapter="6.6" help="" name="Pre-processing of data before modelling"/>
+<goodness_of_fit chapter="6.7" help="" name="Statistics for goodness-of-fit"/>
+<loo chapter="6.8" help="" name="Robustness - Statistics obtained by leave-one-out cross-validation"/>
+<lmo chapter="6.9" help="" name="Robustness - Statistics obtained by leave-many-out cross-validation"/>
+<yscrambling chapter="6.10" help="" name="Robustness - Statistics obtained by Y-scrambling"/>
+<bootstrap chapter="6.11" help="" name="Robustness - Statistics obtained by bootstrap"/>
+<other_statistics chapter="6.12" help="" name="Robustness - Statistics obtained by other methods"/>
+</QSAR_Robustness>
+<QSAR_Predictivity chapter="7" help="" name="External validation - OECD Principle 4">
+<validation_set_availability answer="Yes" chapter="7.1" help="" name="Availability of the external validation set"/>
+<validation_set_data cas="Yes" chapter="7.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the external validation set" smiles="Yes"/>
+<validation_set_descriptors answer="All" chapter="7.3" help="" name="Data for each descriptor variable for the external validation set"/>
+<validation_dependent_var_availability answer="All" chapter="7.4" help="" name="Data for the dependent variable for the external validation set"/>
+<validation_other_info chapter="7.5" help="" name="Other information about the external validation set"/>
+<experimental_design chapter="7.6" help="" name="Experimental design of test set"/>
+<validation_predictivity chapter="7.7" help="" name="Predictivity - Statistics obtained by external validation"/>
+<validation_assessment chapter="7.8" help="" name="Predictivity - Assessment of the external validation set"/>
+<validation_comments chapter="7.9" help="" name="Comments on the external validation of the model"/>
+</QSAR_Predictivity>
+<QSAR_Interpretation chapter="8" help="" name="Providing a mechanistic interpretation - OECD Principle 5">
+<mechanistic_basis chapter="8.1" help="" name="Mechanistic basis of the model"/>
+<mechanistic_basis_comments chapter="8.2" help="" name="A priori or a posteriori mechanistic interpretation"/>
+<mechanistic_basis_info chapter="8.3" help="" name="Other information about the mechanistic interpretation"/>
+</QSAR_Interpretation>
+<QSAR_Miscelaneous chapter="9" help="" name="Miscellaneous information">
+<comments chapter="9.1" help="" name="Comments"/>
+<bibliography chapter="9.2" help="" name="Bibliography">
+				
+      <publication_ref idref="publications_catalog_1"/>
+</bibliography>
+<attachments chapter="9.3" help="" name="Supporting information">
+        
+        
+        
+        
+        
+        
+      <attachment_training_data/>
+<attachment_validation_data/>
+<attachment_documents/>
+</attachments>
+</QSAR_Miscelaneous>
+<QMRF_Summary chapter="10" help="" name="Summary (JRC QSAR Model Database)">
+<QMRF_number chapter="10.1" help="" name="QMRF number">To be entered by JRC</QMRF_number>
+<date_publication chapter="10.2" help="" name="Publication date">To be entered by JRC</date_publication>
+<keywords chapter="10.3" help="" name="Keywords">To be entered by JRC</keywords>
+<summary_comments chapter="10.4" help="" name="Comments">To be entered by JRC</summary_comments>
+</QMRF_Summary>
+</QMRF_chapters>
+<Catalogs>
+<software_catalog>
+<software contact="in-silico toxicology gmbh" description="lazar toxicity predictions" id="firstsoftware" name="lazar" number="" url="https://lazar.in-silico.ch"/>
+<software contact="" description="" id="software_catalog_2" name="" number="" url=""/>
+<software contact="" description="" id="software_catalog_3" name="" number="" url=""/>
+</software_catalog>
+<algorithms_catalog>
+<algorithm definition="" description="" id="algorithms_catalog_1" publication_ref=""/>
+</algorithms_catalog>
+<descriptors_catalog>
+<descriptor description="" id="descriptors_catalog_1" name="" publication_ref="" units=""/>
+</descriptors_catalog>
+<endpoints_catalog/>
+<publications_catalog>
+<publication id="publications_catalog_1" title="MyName M (2016) My Publication Title, QSAR News, 10, 14-22" url="http://myqsarnewsmag.dom"/>
+<publication id="publications_catalog_2" title="MyName M (2016) My Second Publication Title, Hornblower, 101ff." url="http://hornblower.dom"/></publications_catalog>
+<authors_catalog>
+<author affiliation="" contact="" email="" id="firstauthor" name="" number="" url=""/>
+<author affiliation="" contact="" email="" id="modelauthor" name="" number="" url=""/>
+</authors_catalog>
+</Catalogs>
+</QMRF>
diff --git a/test/data/qmrf_t8.xml b/test/data/qmrf_t8.xml
new file mode 100644
index 0000000..76e2973
--- /dev/null
+++ b/test/data/qmrf_t8.xml
@@ -0,0 +1,146 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<!DOCTYPE QMRF PUBLIC "http://qmrf.sourceforge.net/qmrf.dtd" "qmrf.dtd">
+<QMRF author="Joint Research Centre, European Commission" contact="Joint Research Centre, European Commission" date="July 2007" email="JRC-IHCP-COMPUTOX@ec.europa.eu" name="(Q)SAR Model Reporting Format" schema_version="1.0" url="http://ihcp.jrc.ec.europa.eu/" version="1.3">
+<QMRF_chapters>
+<QSAR_identifier chapter="1" help="" name="QSAR identifier">
+<QSAR_title chapter="1.1" help="" name="QSAR identifier (title)"/>
+<QSAR_models chapter="1.2" help="" name="Other related models"/>
+<QSAR_software chapter="1.3" help="" name="Software coding the model">
+			
+      <software_ref idref="firstsoftware"/>
+</QSAR_software>
+</QSAR_identifier>
+<QSAR_General_information chapter="2" help="" name="General information">
+<qmrf_date chapter="2.1" help="" name="Date of QMRF"/>
+<qmrf_authors chapter="2.2" help="" name="QMRF author(s) and contact details">
+		
+      <author_ref idref="firstauthor"/>
+<author_ref idref="secondauthor"/></qmrf_authors>
+<qmrf_date_revision chapter="2.3" help="" name="Date of QMRF update(s)"/>
+<qmrf_revision chapter="2.4" help="" name="QMRF update(s)"/>
+<model_authors chapter="2.5" help="" name="Model developer(s) and contact details">
+		
+      <author_ref idref="modelauthor"/>
+</model_authors>
+<model_date chapter="2.6" help="" name="Date of model development and/or publication"/>
+<references chapter="2.7" help="" name="Reference(s) to main scientific papers and/or software package">
+
+      </references>
+<info_availability chapter="2.8" help="" name="Availability of information about the model"/>
+<related_models chapter="2.9" help="" name="Availability of another QMRF for exactly the same model"/>
+</QSAR_General_information>
+<QSAR_Endpoint chapter="3" help="" name="Defining the endpoint - OECD Principle 1">
+<model_species chapter="3.1" help="" name="Species"/>
+<model_endpoint chapter="3.2" help="" name="Endpoint">
+
+      </model_endpoint>
+<endpoint_comments chapter="3.3" help="" name="Comment on endpoint"/>
+<endpoint_units chapter="3.4" help="" name="Endpoint units"/>
+<endpoint_variable chapter="3.5" help="" name="Dependent variable"/>
+<endpoint_protocol chapter="3.6" help="" name="Experimental protocol"/>
+<endpoint_data_quality chapter="3.7" help="" name="Endpoint data quality and variability"/>
+</QSAR_Endpoint>
+<QSAR_Algorithm chapter="4" help="" name="Defining the algorithm - OECD Principle 2">
+<algorithm_type chapter="4.1" help="" name="Type of model"/>
+<algorithm_explicit chapter="4.2" help="" name="Explicit algorithm">
+<algorithm_ref idref="algorithms_catalog_1"/>
+<equation/>
+</algorithm_explicit>
+<algorithms_descriptors chapter="4.3" help="" name="Descriptors in the model">
+      
+      <descriptor_ref idref="descriptors_catalog_1"/>
+</algorithms_descriptors>
+<descriptors_selection chapter="4.4" help="" name="Descriptor selection"/>
+<descriptors_generation chapter="4.5" help="" name="Algorithm and descriptor generation"/>
+<descriptors_generation_software chapter="4.6" help="" name="Software name and version for descriptor generation" options="">
+				
+      <software_ref idref="software_catalog_2"/>
+</descriptors_generation_software>
+<descriptors_chemicals_ratio chapter="4.7" help="" name="Chemicals/Descriptors ratio"/>
+</QSAR_Algorithm>
+<QSAR_Applicability_domain chapter="5" help="" name="Defining the applicability domain - OECD Principle 3">
+<app_domain_description chapter="5.1" help="" name="Description of the applicability domain of the model"/>
+<app_domain_method chapter="5.2" help="" name="Method used to assess the applicability domain"/>
+<app_domain_software chapter="5.3" help="" name="Software name and version for applicability domain assessment">
+
+      <software_ref idref="software_catalog_3"/>
+</app_domain_software>
+<applicability_limits chapter="5.4" help="" name="Limits of applicability"/>
+</QSAR_Applicability_domain>
+<QSAR_Robustness chapter="6" help="" name="Internal validation - OECD Principle 4">
+<training_set_availability answer="Yes" chapter="6.1" help="" name="Availability of the training set"/>
+<training_set_data cas="Yes" chapter="6.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the training set" smiles="Yes"/>
+<training_set_descriptors answer="All" chapter="6.3" help="" name="Data for each descriptor variable for the training set"/>
+<dependent_var_availability answer="All" chapter="6.4" help="" name="Data for the dependent variable for the training set"/>
+<other_info chapter="6.5" help="" name="Other information about the training set"/>
+<preprocessing chapter="6.6" help="" name="Pre-processing of data before modelling"/>
+<goodness_of_fit chapter="6.7" help="" name="Statistics for goodness-of-fit"/>
+<loo chapter="6.8" help="" name="Robustness - Statistics obtained by leave-one-out cross-validation"/>
+<lmo chapter="6.9" help="" name="Robustness - Statistics obtained by leave-many-out cross-validation"/>
+<yscrambling chapter="6.10" help="" name="Robustness - Statistics obtained by Y-scrambling"/>
+<bootstrap chapter="6.11" help="" name="Robustness - Statistics obtained by bootstrap"/>
+<other_statistics chapter="6.12" help="" name="Robustness - Statistics obtained by other methods"/>
+</QSAR_Robustness>
+<QSAR_Predictivity chapter="7" help="" name="External validation - OECD Principle 4">
+<validation_set_availability answer="Yes" chapter="7.1" help="" name="Availability of the external validation set"/>
+<validation_set_data cas="Yes" chapter="7.2" chemname="Yes" formula="Yes" help="" inchi="Yes" mol="Yes" name="Available information for the external validation set" smiles="Yes"/>
+<validation_set_descriptors answer="All" chapter="7.3" help="" name="Data for each descriptor variable for the external validation set"/>
+<validation_dependent_var_availability answer="All" chapter="7.4" help="" name="Data for the dependent variable for the external validation set"/>
+<validation_other_info chapter="7.5" help="" name="Other information about the external validation set"/>
+<experimental_design chapter="7.6" help="" name="Experimental design of test set"/>
+<validation_predictivity chapter="7.7" help="" name="Predictivity - Statistics obtained by external validation"/>
+<validation_assessment chapter="7.8" help="" name="Predictivity - Assessment of the external validation set"/>
+<validation_comments chapter="7.9" help="" name="Comments on the external validation of the model"/>
+</QSAR_Predictivity>
+<QSAR_Interpretation chapter="8" help="" name="Providing a mechanistic interpretation - OECD Principle 5">
+<mechanistic_basis chapter="8.1" help="" name="Mechanistic basis of the model"/>
+<mechanistic_basis_comments chapter="8.2" help="" name="A priori or a posteriori mechanistic interpretation"/>
+<mechanistic_basis_info chapter="8.3" help="" name="Other information about the mechanistic interpretation"/>
+</QSAR_Interpretation>
+<QSAR_Miscelaneous chapter="9" help="" name="Miscellaneous information">
+<comments chapter="9.1" help="" name="Comments"/>
+<bibliography chapter="9.2" help="" name="Bibliography">
+				
+      <publication_ref idref="publications_catalog_1"/>
+</bibliography>
+<attachments chapter="9.3" help="" name="Supporting information">
+        
+        
+        
+        
+        
+        
+      <attachment_training_data/>
+<attachment_validation_data/>
+<attachment_documents/>
+</attachments>
+</QSAR_Miscelaneous>
+<QMRF_Summary chapter="10" help="" name="Summary (JRC QSAR Model Database)">
+<QMRF_number chapter="10.1" help="" name="QMRF number">To be entered by JRC</QMRF_number>
+<date_publication chapter="10.2" help="" name="Publication date">To be entered by JRC</date_publication>
+<keywords chapter="10.3" help="" name="Keywords">To be entered by JRC</keywords>
+<summary_comments chapter="10.4" help="" name="Comments">To be entered by JRC</summary_comments>
+</QMRF_Summary>
+</QMRF_chapters>
+<Catalogs>
+<software_catalog>
+<software contact="" description="" id="firstsoftware" name="" number="" url=""/>
+<software contact="" description="" id="software_catalog_2" name="" number="" url=""/>
+<software contact="" description="" id="software_catalog_3" name="" number="" url=""/>
+</software_catalog>
+<algorithms_catalog>
+<algorithm definition="" description="" id="algorithms_catalog_1" publication_ref=""/>
+</algorithms_catalog>
+<descriptors_catalog>
+<descriptor description="" id="descriptors_catalog_1" name="" publication_ref="" units=""/>
+</descriptors_catalog>
+<endpoints_catalog/>
+<publications_catalog>
+<publication id="publications_catalog_1" title="" url=""/>
+</publications_catalog>
+<authors_catalog>
+<author affiliation="" contact="" email="myauthor@myauthor.dom" id="firstauthor" name="Dr. My MyName" number="" url="http://myauthor.dom"/>
+<author affiliation="" contact="" email="" id="modelauthor" name="" number="" url=""/>
+<author id="secondauthor" name="Dr. Mysec MysecName" url="http://myauthor.dom" email="myauthor@myauthor.dom"/></authors_catalog>
+</Catalogs>
+</QMRF>
diff --git a/test/report.rb b/test/report.rb
new file mode 100644
index 0000000..b9a6c54
--- /dev/null
+++ b/test/report.rb
@@ -0,0 +1,74 @@
+require_relative "setup.rb"
+
+class QMRFReportTest < MiniTest::Test
+
+  def test_0_self
+    puts "MiniTest start OK"
+  end
+
+  def test_1_base
+    report = OpenTox::QMRFReport.new
+    assert report
+    assert_kind_of(OpenTox::QMRFReport, report)
+  end
+
+  def test_2_validate
+    report = OpenTox::QMRFReport.new
+    assert_empty report.validate
+  end
+
+  def test_3_write_some_values
+    report = OpenTox::QMRFReport.new
+    report.change_qmrf_tag "QSAR_title", "My QSAR Title"
+    report.change_qmrf_tag "QSAR_models", "My QSAR Model"
+    assert_equal report.get_qmrf_tag("QSAR_title"), "My QSAR Title"
+    assert_equal report.get_qmrf_tag("QSAR_models"), "My QSAR Model"
+    refute_equal report.get_qmrf_tag("QSAR_title"), "lazar"
+  end
+
+  def test_4_write_check
+    report = OpenTox::QMRFReport.new
+    report.change_qmrf_tag "QSAR_title", "My QSAR Title"
+    report.change_qmrf_tag "QSAR_models", "My QSAR Model"
+    assert_equal report.to_xml, File.read(File.join(File.join(DATA_DIR, "qmrf_t4.xml")))
+  end
+
+  def test_5_write_catalog
+    report = OpenTox::QMRFReport.new
+    report.change_catalog :software_catalog, :firstsoftware, {:name => "lazar", :contact => "in-silico toxicology gmbh", :url => "https://lazar.in-silico.ch", :description => "lazar toxicity predictions"}
+    assert "in-silico toxicology gmbh", report.get_catalog_value(:software_catalog, :firstsoftware, :contact)
+    assert "lazar", report.get_catalog_value(:software_catalog, :firstsoftware, :name)
+    assert "https://lazar.in-silico.ch", report.get_catalog_value(:software_catalog, :firstsoftware, :url)
+    assert "lazar toxicity predictions", report.get_catalog_value(:software_catalog, :firstsoftware, :description)
+  end
+
+  def test_6_check_catalog_exists
+    report = OpenTox::QMRFReport.new
+    assert_raises RuntimeError do
+      report.catalog_exists? :noexist_catalog
+    end
+    assert report.catalog_exists? :software_catalog
+  end
+  
+  def test_7_write_alot
+    report = OpenTox::QMRFReport.new
+    report.change_qmrf_tag "QSAR_title", "My QSAR Title"
+    report.change_qmrf_tag "QSAR_models", "My QSAR Model"
+    report.change_catalog :software_catalog, :firstsoftware, {:name => "lazar", :contact => "in-silico toxicology gmbh", :url => "https://lazar.in-silico.ch", :description => "lazar toxicity predictions"}
+    report.change_catalog :publications_catalog, :publications_catalog_1, {:title => "MyName M (2016) My Publication Title, QSAR News, 10, 14-22", :url => "http://myqsarnewsmag.dom"}
+    report.change_catalog :publications_catalog, :publications_catalog_2, {:title => "MyName M (2016) My Second Publication Title, Hornblower, 101ff.", :url => "http://hornblower.dom"}
+    assert_equal report.to_xml, File.read(File.join(File.join(File.dirname(__FILE__),"data/qmrf_t7.xml")))
+    report.change_catalog :publications_catalog, :publications_catalog_3, {:title => "MyName M (2016) My Third Publication Title, Somewhereelse, 43f.", :url => "http://somewhereelse.dom"}
+    refute_equal report.to_xml, File.read(File.join(File.join(DATA_DIR, "qmrf_t7.xml")))
+  end
+
+  def test_8_ref_catalog_entry
+    report = OpenTox::QMRFReport.new
+    report.change_catalog :authors_catalog, :firstauthor, {:name => "Dr. My MyName", :url => "http://myauthor.dom", :email => "myauthor@myauthor.dom"}
+    report.ref_catalog :qmrf_authors, :authors_catalog, :firstauthor
+    report.change_catalog :authors_catalog, :secondauthor, {:name => "Dr. Mysec MysecName", :url => "http://myauthor.dom", :email => "myauthor@myauthor.dom"}
+    report.ref_catalog :qmrf_authors, :authors_catalog, :secondauthor
+    assert_equal report.to_xml, File.read(File.join(File.join(DATA_DIR, "qmrf_t8.xml")))
+  end
+
+end
diff --git a/test/setup.rb b/test/setup.rb
new file mode 100644
index 0000000..5d61c1c
--- /dev/null
+++ b/test/setup.rb
@@ -0,0 +1,7 @@
+ENV["LAZAR_ENV"] = "development"
+require 'minitest/autorun'
+require_relative '../lib/qmrf-report.rb'
+#require 'lazar'
+include OpenTox
+TEST_DIR ||= File.expand_path(File.dirname(__FILE__))
+DATA_DIR ||= File.join(TEST_DIR,"data")
\ No newline at end of file