JThermodynamicsCloud is software service for the chemical, or more specifically, the combustion research domain. JThermodynamicsCloud service can be said to be an model driven application, where the ontology is a platform independent model of the data and operational structures. The ontology, as used by the service, has three distinct purposes: documentation, data structure definition and operational definitions. One goal of the ontology is to place as much of the design and domain specific structures in the ontology rather than in the application code. The application code interprets the ontology in the backend. The primary purpose of the JThermodynamicsCloud is to perform thermdynamic calculations and manage the data needed to make those calculations. The calculation itself is highly dependent on the varied types of molecular data found in the database The complete service is a system with three interacting components, a user interface using Angular, a (RESTful) backend written in JAVA (with the JENA API interpreting the ontology) and the Google Firestore noSQL document database and Firebase storage. The service uses these three components to make calculations for thermodynamic quantities based on molecular species structure. These different platforms are united through the ontology.

1. JThermodynamicsCloud:
Case Study
in an Ontology-Driven
NoSQL Database
Cloud Based
Application
in Chemical Domain
Edward Blurock
Blurock Consulting AB, Lund, Sweden

2. Why use an Ontology?
JThermodynamicsCloud
Uses an ontology in several capacities
Solving different issues in the application development
Highlighted Examples:
• Data Driven Application under Model Driven Development
• Ontology as a Centralized Reference for data objects
• Organizational and Automation Tool

3. Data Driven Application
Model driven development
Why use an Ontology?

4. JThermodynamics Cloud
Is a
Data Management System
Data Driven Application
Model driven development

5. Model Driven Application
Modeled
with
the
Ontology

6. ThermodynamicBensonRuleDefinition
JThermodynamicsVibrationalStructure
JThermodynamicsDisassociationEnergyOfStructure
JThermodynamicsMetaAtomDefinition
JThermodynamicsSymmetryStructureDefinition
StructureExternalSymmetry
StructureInternalSymmetry
StructureOpticalSymmetry
StructureSecondarySymmetry
JThermodynamics2DSubstructureThermodynamics
HBISubstructure
RingStrainCorrectionSubstructure
StericCorrectionSubstructure
Database of Catalog Objects
Calculation
JThermodynamicsCloud: Manage Data for Calculations
Ontology
Calculation Model

7. Data Driven Application
Model driven development
JThermodynamics Cloud
Is a
Data Management System
For thermodynamic calculations
Ontology:
Data Models
And
Calculational/Functional Models

8. Why use an Ontology?
Ontology as a centralized reference

9. Problem: JThermodynamics is made up of
Three subsystems
Property-Value
Mapping
Property-Value
Gson structures
Property-Value
JSON structures

10. Property-Value
Mapping
Proper
Gson st
A JSON like structure
Property-values
as
map structure
(keyword mapped to
value)

11. Property-Value Mapping Property-Value
Gson structures
A JSON like structure
Property-values
as
Google GSON structure
(sort of JSON)

12. e
s
Property-Value
JSON structures
A JSON like structure
Property-values
as
Type script JSON
(JSON syntax)

13. Property-Value
Mapping
Property-Value
Gson structures
Property-Value
JSON structures
Programmer:
Exact same information in each structure
(keyword label same, value same, but different syntax)

14. Programmer:
Exact same information in each structure
(keyword label same, value same, but different syntax)
Useful to have a centralized reference
JSON like structures are completely free-format
Programming environment (for example Eclipse)
cannot help with, for example completion

15. Useful to have a centralized reference
Ontology as a centralized reference

16. Property-Value
Mapping
Property-Value
Gson structures
Property-Value
JSON structures

17. Database Organizational and Automation Tool
Why use an Ontology?

18. Example:
Want to store
Benson Thermodynamic Rules
In the noSQL Document Database
Use the
Ontology description
Of the database

19. Step 1: Find catalog object in ontology hierarchy
Benson thermodynamic rules
Stored in catalog object:
ThermodynamicBensonRuleDefinition
ThermodynamicBensonRuleDefinition
Is a skos:member of
CatalogHierarchyThermodynamicBensonRuleDefinition

20. Step 2: Use ontology object to determine address
Ontology Hierarchy
Will determine
The database address

21. noSQL Document based database
Document = Catalog Object
JSON map
(property-value pairs)
document document document
collection
collection
collection
Alternating collection-document labels make the address of the document
collection document

22. Ontology Structure
Mirrors
Database Structure
Alternating
Collection-Document

23. rdfs:isDefinedBy
How to generate
the collection-document label
Use the skos:altLabel as the value

24. DerivedFromHierarchyClassAnnotationAltLabel
hierthermodynamicdataset
LabelDerivedFromMaintainerLabel
UOqk0KtFtaXma5TGsi8S
LabelDerivedFromDatasetLabel
StandardData
DerivedFromHierarchyClassAnnotationAltLabel
hierdatasetcollection
DerivedFromObjectClassName
ThermodynamicBensonRuleDefinition
LabelDerivedFromCatalogObjectKey
c-ycz-yhzx2-ypnz
LabelDerivedFromObjectStatus
CatalogObjectStatusCurrent
LabelDerivedFromDatasetVersion
1.0
Database Hierarchy Specification in the Ontology

25. SUMMARY Step 1: Find catalog object in ontology hierarchy
Step 2: Use ontology object to determine address
Step 3: Store catalog object in database
Ontology used as
an Organizational
and
An Automation
Tool

26. Why use an Ontology?
JThermodynamicsCloud
Uses an ontology in several capacities
Solving different issues in the application development
Highlighted Examples:
• Data Driven Application under Model Driven Development
• Ontology as a Centralized Reference for data objects
• Organizational and Automation Tool

27. THANK YOU
Any Questions?