{
"descr-filestaging": {
"dataset:purpose-filestaging": {
"dataset:purposekey-filestaging": "dataset:PurposeFileStaging",
"dataset:dataconcept-staging": "dataset:ConceptFileStaging"
},
"dataset:keyword-filestaging": [],
"dataset:title-staging": "Read in Basic Optical Isomer Symmetry Rules",
"dataset:abstract-staging": "Read in Basic Optical Isomer Symmetry Rules. The source of these rules is an extropolation of TherGas rules for symmetry contributions as outlined in the thesis",
"dcterms:created": "today"
},
"dataset:uploadsrc": "dataset:LocalFileSystem",
"dataset:filesourceformat": "dataset:JThermodynamicsSymmetryDefinitionFormat",
"dataset:fileidentifier": "src/test/java/resources/symmetrydefinition/optical/OpticalSymmetry.xml",
"dataset:filemediatype": "dataset:FileTypeText",
"dcterms:title": "Basic Optical Isomer Symmetry Rules",
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"dataset:datasettransactionspecification": {
"dataset:catalogobjectmaintainer": "Administrator",
"dataset:datasetname": "StandardData",
"dataset:datasetversion": "1.0",
"dataset:uniquegenericname": "basicOpticalIsomerSymmetryRules",
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"dcterms:identifier": "initialrepositorylocal",
"dcterms:BibliographicResource": [
{
"datacite:PrimaryResourceIdentifier": "https://doi.org/10.1016/j.energy.2012.01.072",
"dataset:referencestring": "Edward S.Blurock, Valérie Warth, Xavier Grandmougin, Roda Bounaceur, Pierre-Alexandre Glaude, Frédérique Battin-Leclerc (2012). Energy (43) 161-171",
"dataset:referencetitle": "JTHERGAS: Thermodynamic estimation from 2D graphical representations of molecules",
"dc:creator": [
{
"dataset:authorfamilyname": "Blurock",
"dataset:authorgivenname": "Edward S.",
"dataset:authortitle": "dataset:Professor"
},
{
"dataset:authorfamilyname": "Warth",
"dataset:authorgivenname": "Valérie",
"dataset:authortitle": "dataset:Doctor"
},
{
"dataset:authorfamilyname": "Grandmougin",
"dataset:authorgivenname": "Xavier",
"dataset:authortitle": "dataset:Professor"
},
{
"dataset:authorfamilyname": "Bounaceur",
"dataset:authorgivenname": "Roda",
"dataset:authortitle": "dataset:Professor"
},
{
"dataset:authorfamilyname": "Battin-Leclerc",
"dataset:authorgivenname": "Frédérique",
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}
]
},
{
"datacite:PrimaryResourceIdentifier": "1987",
"dataset:referencestring": "Muller, Chantal, Thesis, Institut National Polytechnique de Lorraine, 1987, Logiciels de Calcul de Grandeurs Thermochimiques de Molecules et de Radicaux Libres en Phase Gazeuse",
"dataset:referencetitle": "Logiciels de Calcul de Grandeurs Thermochimiques de Molecules et de Radicaux Libres en Phase Gazeuse",
"dc:creator": [
{
"dataset:authorfamilyname": "Muller",
"dataset:authorgivenname": "Chantal",
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}
]
}
<?xml version="1.0" encoding="UTF-8"?>
<list>
<dataset:JThermodynamicsSymmetryDefinitionFormat>
<dataset:symmetrydefinition>
<dataset:structuresymmetryfactor>2</dataset:structuresymmetryfactor>
<dataset:structuresymmetrytype>dataset:StructureOpticalSymmetry</dataset:structuresymmetrytype>
<dataset:symmetrydefinitionlabel>OpticalSymmetry-Peroxy(Z1)(Z2)</dataset:symmetrydefinitionlabel>
<dataset:nodegroupdefinition>
<dataset:symdefinitiontype> dataset:SymmetryNodeTypeX </dataset:symdefinitiontype>
<dataset:symgrouplabel> a0 </dataset:symgrouplabel>
<dataset:symnodelabel> 0</dataset:symnodelabel>
</dataset:nodegroupdefinition>
<dataset:nodegroupdefinition>
<dataset:symdefinitiontype> dataset:SymmetryNodeTypeX </dataset:symdefinitiontype>
<dataset:symgrouplabel> a3 </dataset:symgrouplabel>
<dataset:symnodelabel> 1</dataset:symnodelabel>
</dataset:nodegroupdefinition>
</dataset:symmetrydefinition>
<molecule id="GeneralPeroxyGroup"
xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a0" elementType="Du" formalCharge="0" />
<atom id="a1" elementType="O" formalCharge="0" />
<atom id="a2" elementType="O" formalCharge="0" />
<atom id="a3" elementType="Du" formalCharge="0" />
</atomArray>
<bondArray>
<bond id="b1" atomRefs2="a1 a0" order="S" />
<bond id="b2" atomRefs2="a2 a1" order="S" />
<bond id="b3" atomRefs2="a3 a2" order="S" />
</bondArray>
</molecule>
</dataset:JThermodynamicsSymmetryDefinitionFormat>
<dataset:JThermodynamicsSymmetryDefinitionFormat>
<dataset:symmetrydefinition>
<dataset:structuresymmetryfactor>2</dataset:structuresymmetryfactor>
<dataset:structuresymmetrytype>dataset:StructureOpticalSymmetry</dataset:structuresymmetrytype>
<dataset:symmetrydefinitionlabel>OpticalSymmetry-Peroxy(Z1)2</dataset:symmetrydefinitionlabel>
<dataset:nodegroupdefinition>
<dataset:symdefinitiontype> dataset:SymmetryNodeTypeX </dataset:symdefinitiontype>
<dataset:symgrouplabel> a0 </dataset:symgrouplabel>
<dataset:symnodelabel> 0</dataset:symnodelabel>
</dataset:nodegroupdefinition>
<dataset:nodegroupdefinition>
<dataset:symdefinitiontype> dataset:SymmetryNodeTypeX </dataset:symdefinitiontype>
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</dataset:nodegroupdefinition>
</dataset:symmetrydefinition>
<molecule id="GeneralPeroxyGroup"
xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a0" elementType="Du" formalCharge="0" />
<atom id="a1" elementType="O" formalCharge="0" />
<atom id="a2" elementType="O" formalCharge="0" />
<atom id="a3" elementType="Du" formalCharge="0" />
</atomArray>
<bondArray>
<bond id="b1" atomRefs2="a1 a0" order="S" />
<bond id="b2" atomRefs2="a2 a1" order="S" />
<bond id="b3" atomRefs2="a3 a2" order="S" />
</bondArray>
</molecule>
</dataset:JThermodynamicsSymmetryDefinitionFormat>
<dataset:JThermodynamicsSymmetryDefinitionFormat>
<dataset:symmetrydefinition>
<dataset:structuresymmetryfactor>2</dataset:structuresymmetryfactor>
<dataset:structuresymmetrytype>dataset:StructureOpticalSymmetry</dataset:structuresymmetrytype>
<dataset:symmetrydefinitionlabel>CarbonAsymetry</dataset:symmetrydefinitionlabel>
<dataset:nodegroupdefinition>
<dataset:symdefinitiontype> dataset:SymmetryNodeTypeX </dataset:symdefinitiontype>
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</dataset:nodegroupdefinition>
<dataset:nodegroupdefinition>
<dataset:symdefinitiontype> dataset:SymmetryNodeTypeX </dataset:symdefinitiontype>
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<dataset:symnodelabel> 1</dataset:symnodelabel>
</dataset:nodegroupdefinition>
<dataset:nodegroupdefinition>
<dataset:symdefinitiontype> dataset:SymmetryNodeTypeX </dataset:symdefinitiontype>
<dataset:symgrouplabel> a3 </dataset:symgrouplabel>
<dataset:symnodelabel> 2</dataset:symnodelabel>
</dataset:nodegroupdefinition>
<dataset:nodegroupdefinition>
<dataset:symdefinitiontype> dataset:SymmetryNodeTypeX </dataset:symdefinitiontype>
<dataset:symgrouplabel> a4 </dataset:symgrouplabel>
<dataset:symnodelabel> 3</dataset:symnodelabel>
</dataset:nodegroupdefinition>
</dataset:symmetrydefinition>
<molecule id="CarbonAtom"
xmlns="http://www.xml-cml.org/schema">
<atomArray>
<atom id="a0" elementType="C" formalCharge="0" />
<atom id="a1" elementType="R" formalCharge="0" />
<atom id="a2" elementType="R" formalCharge="0" />
<atom id="a3" elementType="R" formalCharge="0" />
<atom id="a4" elementType="R" formalCharge="0" />
</atomArray>
<bondArray>
<bond id="b1" atomRefs2="a1 a0" order="S" />
<bond id="b2" atomRefs2="a2 a0" order="S" />
<bond id="b3" atomRefs2="a3 a0" order="S" />
<bond id="b4" atomRefs2="a4 a0" order="S" />
</bondArray>
</molecule>
</dataset:JThermodynamicsSymmetryDefinitionFormat>
</list>