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Scientific Units
in the Electronic Age
Stuart J. Chalk, Department of Chemistry
University of North Florida
schalk@unf.edu
CINF Paper 49 – 251st ACS Meeting Spring 2016
#ACSCINFDataSummit
 Why Do Computers Need to Know About Units?
 What Do We Need?
 Unit Systems
 Implementation of
Units for Computers
 Text Units
 XML Units
 Semantic Units
 What We Really Need
 Things To Do
 Conclusion
Outline
From: http://unitsml.nist.gov/Presentations/UnitsML_for_TC.pdf
 Computers are used to represent data
 Data is not useful unless it has a context – meaning
 Part of the context of data is its unit of measure
 Publication of scientific data – it needs definitive units!
Why do Computers
Need to Know About Units?
From: http://www.slideshare.net/petermurrayrust/text-and-data-mining-explained-at-ftdm
What Do We Need?
 A way to uniquely identify and give meaning to units…
 …and dimensions, quantities, properties(?)
 A way to uniquely identify and give meaning to fundamental
constants and conversion factors
 Must describe the semantics of prefixes
 Must accommodate all languages (spoken and computer)
 Must be usable at different levels of technology
 Must be unit system agnostic
 Must be as future-proof as possible (extensible/adaptable)
What Do We Need?
 A standards organization to host a platform providing
unambiguous representations of any unit of measure
 Tools/services to allow identification of units that can be
used to represent the same quantity
 Tools/services to allow systems to interconvert units and
provide a mechanism to document the conversion
 Must be compliant with the tools/services supporting big
data and the semantic web
From: http://physics.nist.gov/cuu/pdf/SIDiagramColor.pdf
 International System of Units (SI)
 Including CGS and MKS
 UK Imperial System
 US Customary Units
 Burmese
 Indian
 Astronomical Units
 Troy (mass) Units
 Historical/Obsolete Units and Unit Systems
https://en.wikipedia.org/wiki/List_of_obsolete_units_of_measurement
Unit Systems
Implementations of
Units for Computers
 Text String
 XML (Tagged Text)
 Semantically (URI)
 International Virtual Observatory Alliance (IVOA)
http://www.ivoa.net/documents/VOUnits/
 Standardization of string representations of unit
labels (“VOUnits”) in the astronomy community
Text String Representation
From: http://www.ivoa.net/documents/VOUnits/20140523/VOUnits-REC-1.0-20140523.pdf
 MathML (https://www.w3.org/TR/mathml-units)
 Presentation of Units
 Unit Symbols in Content MathML
 Conversion
of Units
XML Representation
<apply>
<divide/>
<csymbol definitionURL='http://.../units/meter#c>cm</csymbol>
<csymbol definitionURL='http://.../units/second>s</csymbol>
</apply>
<apply>
<times/>
<csymbol definitionURL='http://.../units/meter#c>cm</csymbol>
<apply>
<power/>
<csymbol definitionURL='http://.../units/second>s</csymbol>
<cn type='integer'>-1</cn>
</apply>
</apply>
<csymbol definitionURL='http://.../units/kyne'>kyn</csymbol>
 Geographic Markup Language (GML)
http://www.opengeospatial.org/standards/gml
 Provides
 Unit References (“unitOfMeasure” element)
 Unit Definitions (“unitDefinition” element)
 “BaseUnit”, “DerivedUnit”, and “ConventionalUnit”
XML Representation
<gml:DerivedUnit gml:id="m3">
<gml:identifier codeSpace=“…/?iid=79">cubic metre</gml:identifier>
<gml:quantityType>Volume</gml:quantityType>
<gml:derivationUnitTerm uom="#m" exponent="3"/>
</gml:DerivedUnit>
 Scientific, Technical, and
Medical Publishing (STTML)
Part of the Chemical Markup Language (CML)
http://cml.sourceforge.net/schema/
XML Representation
<stm:unit id="second" name="second" unitType="time">
<stm:description>The SI unit of time</stm:description>
</stm:unit>
<stm:unit id="newton" name="newton" unitType="force”>
<stm:description>The SI unit of force</stm:description>
</stm:unit>
<stm:unit id="g" name="gram" unitType="mass" parentSI="kg" multiplierToSI="0.001"
abbreviation="g”>
<stm:description>0.001 kg.</stm:description>
</stm:unit>
<stm:unit id="inch" name="inch" parentSI="meter" abbreviation="in" multiplierToSI="0.0254" >
<stm:description>An imperial measure of length</stm:description>
</stm:unit>
 UnitsML
http://unitsml.nist.gov/
 NIST Project
– intended to be published as a standard under OASIS
 Fundamental representation of dimensions, units, quantities
 UnitsDB a symbiotic project (internal to NIST)
 Never formally standardized under OASIS…
…and NIST ran out of funding
XML Representation
XML
Representation
From: http://www.oasis-open.org/committees/download.php/42538/UnitsML-Guide-v1.0-wd01.pdf
XML Representation
From: http://www.oasis-open.org/committees/download.php/42538/UnitsML-Guide-v1.0-wd01.pdf
XML Representation
<units xmlns="http://units.nist.gov/2003/01/units/SI"
xmlns:q="http://units.nist.gov/2003/01/quantities"
xmlns:usym="http://units.nist.gov/2003/01/symbols/units”>
<unit commonName="meter" unitID="unit0001" symbol="m">
<system type="base">SI</system>
<name xml:lang="en-US">meter</name>
<name xml:lang="en-GB" >metre</name>
<name xml:lang="fr" >mètre</name>
<unitSymbolRef unitSymbolIDRef="usym:symbol0001">m</unitSymbolRef>
<quantityRef quantityIDRef="q:quantity0001" />
<history href="http://…">…</history>
<definition href="http://…">…</definition>
<remarks href="http://…">…</remarks>
</unit>
</units>
XML Representation
<quantity quantityID="quantity0001” commonName="length” type="base">
<name xml:lang="en-US">length</name>
<quantSymRef quantSymbolIDRef="qsym:symbol0001">l</quantSymRef>
<dimSymRef dimSymbolIDRef="dsym:symbol0001">L</dimSymRef>
<unitSIRef unitSIIDRef="SI:unit0001" />
</quantity>
<prefix prefixID="prefix0004" commonName="mega" symbol="M” power="6" system="SI"
base="10">
<name xml:lang="en-US" >mega</name>
<prefixSymbolRef prefixSymbolIDRef="psym:symbol0004" />
</prefix>
<dimensionSymbols xmlns="http://units.nist.gov/2002/01/symbols/dimensions" >
<dimensionSymbol dimensionSymbol ID="symbol0001" commonSymbol="L">
<symbolFont family="sans-serif" style="normal" weight="bold">L</symbolFont>
</dimensionSymbol>
<dimensionSymbol dimensionSymbol ID="symbol0005" commonSymbol="Θ">
<symbolFont family="sans-serif" style="normal" weight="bold">Θ</symbolFont>
</dimensionSymbol>
</dimensionSymbols>
 “Semantics” - the branch of linguistics and
logic concerned with meaning
 Rather than just identify a unit,
indicate the meaning of a unit
 Resource Description Framework (RDF)
 Subject-Predicate-Object “triples”
 RDF-XML (https://www.w3.org/TR/rdf-syntax-grammar/)
 JSON-LD (JSON for Linked Data)
 Ontological Definitions
Semantic Representation
 Units of Measure Ontology (UO)
https://github.com/bio-ontology-research-group/unit-ontology
http://www.ontobee.org/ontology/UO
Semantic Representation
 Semantic Web for Earth
and Environmental
Technology (SWEET)
http://sweet.jpl.nasa.gov/
 “SWEET 2.3 is highly modular
with 6000 concepts in 200
separate ontologies.”
Semantic Representation
 Quantities, Units, Dimensions and Data Types Ontology (QUDT)
 Version 1
http://www.qudt.org/
 Version 2
http://www.linkedmodel.org/doc/2015/DOC_schema-qudt-v2.0
 Space Time Vocabulary
http://qudt.org/vocab/unit/units-space-and-time.html
 Physical Chemistry and Molecular Physics Vocabulary
http://qudt.org/vocab/unit/units-physical-chemistry-and-
molecular-physics.html
Semantic Representation
Semantic Representation
Semantic Representation
Semantic Representation
Semantic Units Model
From: http://www.allhands.org.uk/2006/proceedings/papers/614.pdf
Semantic Units Model
From: http://www.allhands.org.uk/2006/proceedings/papers/614.pdf
Semantic Units Model
From: http://www.allhands.org.uk/2006/proceedings/papers/614.pdf
 A Metrology Ontology!
What Do We
Really Need?
From: http://ontology.iupac.org/ontology.pdf
Official Metrology
Definitions
From: http://www.bipm.org/utils/common/documents/jcgm/JCGM_200_2012.pdf
 Write up a summary of current state of units
 Develop a proposal to implement units in computers based on
best features of existing work
 Development of a metrology ontology
(33 results on google – none are a general ontology for metrology)
 Evaluate support technology needed to implement the ontology
 Identify specific use cases and implement solutions
 Formalize as a standard, with use cases and example
implementations
 Applicable for text, XML, and Semantic formats…
 ...databases, ELNs, instrument software,
Things To Do
 schalk@unf.edu
 Phone: 904-620-5311
 Skype: stuartchalk
 LinkedIn/Slidehare: https://www.linkedin.com/in/stuchalk
 ORCID: http://orcid.org/0000-0002-0703-7776
 ResearcherID: http://www.researcherid.com/rid/D-8577-2013
Questions?

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Scientific Units in the Electronic Age

  • 1. Scientific Units in the Electronic Age Stuart J. Chalk, Department of Chemistry University of North Florida schalk@unf.edu CINF Paper 49 – 251st ACS Meeting Spring 2016 #ACSCINFDataSummit
  • 2.  Why Do Computers Need to Know About Units?  What Do We Need?  Unit Systems  Implementation of Units for Computers  Text Units  XML Units  Semantic Units  What We Really Need  Things To Do  Conclusion Outline From: http://unitsml.nist.gov/Presentations/UnitsML_for_TC.pdf
  • 3.
  • 4.  Computers are used to represent data  Data is not useful unless it has a context – meaning  Part of the context of data is its unit of measure  Publication of scientific data – it needs definitive units! Why do Computers Need to Know About Units? From: http://www.slideshare.net/petermurrayrust/text-and-data-mining-explained-at-ftdm
  • 5. What Do We Need?  A way to uniquely identify and give meaning to units…  …and dimensions, quantities, properties(?)  A way to uniquely identify and give meaning to fundamental constants and conversion factors  Must describe the semantics of prefixes  Must accommodate all languages (spoken and computer)  Must be usable at different levels of technology  Must be unit system agnostic  Must be as future-proof as possible (extensible/adaptable)
  • 6. What Do We Need?  A standards organization to host a platform providing unambiguous representations of any unit of measure  Tools/services to allow identification of units that can be used to represent the same quantity  Tools/services to allow systems to interconvert units and provide a mechanism to document the conversion  Must be compliant with the tools/services supporting big data and the semantic web
  • 8.  International System of Units (SI)  Including CGS and MKS  UK Imperial System  US Customary Units  Burmese  Indian  Astronomical Units  Troy (mass) Units  Historical/Obsolete Units and Unit Systems https://en.wikipedia.org/wiki/List_of_obsolete_units_of_measurement Unit Systems
  • 9. Implementations of Units for Computers  Text String  XML (Tagged Text)  Semantically (URI)
  • 10.  International Virtual Observatory Alliance (IVOA) http://www.ivoa.net/documents/VOUnits/  Standardization of string representations of unit labels (“VOUnits”) in the astronomy community Text String Representation From: http://www.ivoa.net/documents/VOUnits/20140523/VOUnits-REC-1.0-20140523.pdf
  • 11.  MathML (https://www.w3.org/TR/mathml-units)  Presentation of Units  Unit Symbols in Content MathML  Conversion of Units XML Representation <apply> <divide/> <csymbol definitionURL='http://.../units/meter#c>cm</csymbol> <csymbol definitionURL='http://.../units/second>s</csymbol> </apply> <apply> <times/> <csymbol definitionURL='http://.../units/meter#c>cm</csymbol> <apply> <power/> <csymbol definitionURL='http://.../units/second>s</csymbol> <cn type='integer'>-1</cn> </apply> </apply> <csymbol definitionURL='http://.../units/kyne'>kyn</csymbol>
  • 12.  Geographic Markup Language (GML) http://www.opengeospatial.org/standards/gml  Provides  Unit References (“unitOfMeasure” element)  Unit Definitions (“unitDefinition” element)  “BaseUnit”, “DerivedUnit”, and “ConventionalUnit” XML Representation <gml:DerivedUnit gml:id="m3"> <gml:identifier codeSpace=“…/?iid=79">cubic metre</gml:identifier> <gml:quantityType>Volume</gml:quantityType> <gml:derivationUnitTerm uom="#m" exponent="3"/> </gml:DerivedUnit>
  • 13.  Scientific, Technical, and Medical Publishing (STTML) Part of the Chemical Markup Language (CML) http://cml.sourceforge.net/schema/ XML Representation <stm:unit id="second" name="second" unitType="time"> <stm:description>The SI unit of time</stm:description> </stm:unit> <stm:unit id="newton" name="newton" unitType="force”> <stm:description>The SI unit of force</stm:description> </stm:unit> <stm:unit id="g" name="gram" unitType="mass" parentSI="kg" multiplierToSI="0.001" abbreviation="g”> <stm:description>0.001 kg.</stm:description> </stm:unit> <stm:unit id="inch" name="inch" parentSI="meter" abbreviation="in" multiplierToSI="0.0254" > <stm:description>An imperial measure of length</stm:description> </stm:unit>
  • 14.  UnitsML http://unitsml.nist.gov/  NIST Project – intended to be published as a standard under OASIS  Fundamental representation of dimensions, units, quantities  UnitsDB a symbiotic project (internal to NIST)  Never formally standardized under OASIS… …and NIST ran out of funding XML Representation
  • 17. XML Representation <units xmlns="http://units.nist.gov/2003/01/units/SI" xmlns:q="http://units.nist.gov/2003/01/quantities" xmlns:usym="http://units.nist.gov/2003/01/symbols/units”> <unit commonName="meter" unitID="unit0001" symbol="m"> <system type="base">SI</system> <name xml:lang="en-US">meter</name> <name xml:lang="en-GB" >metre</name> <name xml:lang="fr" >mètre</name> <unitSymbolRef unitSymbolIDRef="usym:symbol0001">m</unitSymbolRef> <quantityRef quantityIDRef="q:quantity0001" /> <history href="http://…">…</history> <definition href="http://…">…</definition> <remarks href="http://…">…</remarks> </unit> </units>
  • 18. XML Representation <quantity quantityID="quantity0001” commonName="length” type="base"> <name xml:lang="en-US">length</name> <quantSymRef quantSymbolIDRef="qsym:symbol0001">l</quantSymRef> <dimSymRef dimSymbolIDRef="dsym:symbol0001">L</dimSymRef> <unitSIRef unitSIIDRef="SI:unit0001" /> </quantity> <prefix prefixID="prefix0004" commonName="mega" symbol="M” power="6" system="SI" base="10"> <name xml:lang="en-US" >mega</name> <prefixSymbolRef prefixSymbolIDRef="psym:symbol0004" /> </prefix> <dimensionSymbols xmlns="http://units.nist.gov/2002/01/symbols/dimensions" > <dimensionSymbol dimensionSymbol ID="symbol0001" commonSymbol="L"> <symbolFont family="sans-serif" style="normal" weight="bold">L</symbolFont> </dimensionSymbol> <dimensionSymbol dimensionSymbol ID="symbol0005" commonSymbol="Θ"> <symbolFont family="sans-serif" style="normal" weight="bold">Θ</symbolFont> </dimensionSymbol> </dimensionSymbols>
  • 19.  “Semantics” - the branch of linguistics and logic concerned with meaning  Rather than just identify a unit, indicate the meaning of a unit  Resource Description Framework (RDF)  Subject-Predicate-Object “triples”  RDF-XML (https://www.w3.org/TR/rdf-syntax-grammar/)  JSON-LD (JSON for Linked Data)  Ontological Definitions Semantic Representation
  • 20.  Units of Measure Ontology (UO) https://github.com/bio-ontology-research-group/unit-ontology http://www.ontobee.org/ontology/UO Semantic Representation
  • 21.  Semantic Web for Earth and Environmental Technology (SWEET) http://sweet.jpl.nasa.gov/  “SWEET 2.3 is highly modular with 6000 concepts in 200 separate ontologies.” Semantic Representation
  • 22.  Quantities, Units, Dimensions and Data Types Ontology (QUDT)  Version 1 http://www.qudt.org/  Version 2 http://www.linkedmodel.org/doc/2015/DOC_schema-qudt-v2.0  Space Time Vocabulary http://qudt.org/vocab/unit/units-space-and-time.html  Physical Chemistry and Molecular Physics Vocabulary http://qudt.org/vocab/unit/units-physical-chemistry-and- molecular-physics.html Semantic Representation
  • 26. Semantic Units Model From: http://www.allhands.org.uk/2006/proceedings/papers/614.pdf
  • 27. Semantic Units Model From: http://www.allhands.org.uk/2006/proceedings/papers/614.pdf
  • 28. Semantic Units Model From: http://www.allhands.org.uk/2006/proceedings/papers/614.pdf
  • 29.  A Metrology Ontology! What Do We Really Need? From: http://ontology.iupac.org/ontology.pdf
  • 31.  Write up a summary of current state of units  Develop a proposal to implement units in computers based on best features of existing work  Development of a metrology ontology (33 results on google – none are a general ontology for metrology)  Evaluate support technology needed to implement the ontology  Identify specific use cases and implement solutions  Formalize as a standard, with use cases and example implementations  Applicable for text, XML, and Semantic formats…  ...databases, ELNs, instrument software, Things To Do
  • 32.  schalk@unf.edu  Phone: 904-620-5311  Skype: stuartchalk  LinkedIn/Slidehare: https://www.linkedin.com/in/stuchalk  ORCID: http://orcid.org/0000-0002-0703-7776  ResearcherID: http://www.researcherid.com/rid/D-8577-2013 Questions?