<?xml version="1.0" standalone="yes"?>
<!--

       Copyright 2011 Peter Murray-Rust et. al.

       Licensed under the Apache License, Version 2.0 (the "License");
       you may not use this file except in compliance with the License.
       You may obtain a copy of the License at

           http://www.apache.org/licenses/LICENSE-2.0

       Unless required by applicable law or agreed to in writing, software
       distributed under the License is distributed on an "AS IS" BASIS,
       WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
       See the License for the specific language governing permissions and
       limitations under the License.

-->

<cml 
   xmlns="http://www.xml-cml.org/schema"
   xsi:schemaLocation="http://www.xml-cml.org/schema ../../schema.xsd" 
   xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
>
<!-- AA'BB' where there are 2 Ha and 2 Hb with two couplings
    J1 Ha ... Hb and Ha' ... Hb'
    J2 Ha ... Hb' and Ha' ... Hb
    -->
    <molecule id="m1">
      <atomArray>
        <atom id="a1" elementType="H">
          <label value="Ha"/>
        </atom>
        <atom id="a2" elementType="H">
          <label value="Ha'"/>
        </atom>
        <atom id="a3" elementType="H">
          <label value="Hb"/>
        </atom>
        <atom id="a4" elementType="H">
          <label value="Hb'"/>
        </atom>
      </atomArray>
    </molecule>
	<spectrum id="spectrum2" title="test peaks">
	    <peakList>
	        <!-- the ORDER of a1 and a2 is linked to the ORDER of the
	        grandchildren elements, i.e. a1 couples to atoms in ps11 and ps21 
	        while a2 relates to atoms is ps21 and ps22
	        --> 
	        <!-- only one peak in the AA'BB' system is shown -->
		    <peak id="p1" title="Ha" atomRefs="a1 a2"
		        peakShape="sharp" xUnits="unit:ppm" xValue="6.0">
		        <peakStructure id="ps1" type="coupling" peakMultiplicity="doublet" 
		           value="10" units="unit:hertz">
		           <!-- this relates to a1 -->
		           <peakStructure id="ps11" atomRefs="a3"/> 
		           <!-- this relates to a2 -->
		           <peakStructure id="ps12" atomRefs="a4"/> 
		        </peakStructure>		        
		        <peakStructure id="ps2" type="coupling" peakMultiplicity="doublet" 
		           value="2" units="unit:hertz">
		           <!-- this relates to a1 -->
		           <peakStructure id="ps21" atomRefs="a4"/> 
		           <!-- this relates to a2 -->
		           <peakStructure id="ps22" atomRefs="a3"/> 
		        </peakStructure>		        
			</peak>            
	    </peakList>
	</spectrum>
</cml>
