David De Roure
[email protected]://www.semanticgrid.org/presentations/
ProvSemGrid.ppt
Workflows in Support of Large-Scale Science
Provenance, a matter of interpretation
Paris, June 2006 HPDC Workshop 2
X-Raye-Lab
Analysis
Properties
Propertiese-Lab
SimulationVideo
Diff
ract
omet
er
Grid Middleware
StructuresDatabase
Science might be like this…
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Grid
E-Scientists
Entire E-Science CycleEncompassing experimentation, analysis, publication, research, learning
Institutional Archive
LocalWebPublisher
Holdings
Digital Library
E-Scientists Graduate Students
Undergraduate Students
Virtual Learning Environment
E-Experimentation
E-Scientists
Technical Reports
Reprints
Peer-Reviewed Journal &
Conference Papers
Preprints & Metadata
Certified Experimental
Results & Analyses
Data, Metadata & Ontologies
But is really like this…
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myGrid
Combechem
Wish to reuse Data Services Knowledge Software Practice
Anticipated use Unanticipated use
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Describing the Semantic Web
It’s the Web of Data. Data is what’s in databases. Imagine it’s linked up like documents are linked up on the Web.
Imagine a spreadsheet where you can import data about anything from anywhere.
RDF is to data what HTML is to documents.
Paris, June 2006 HPDC Workshop 8
Paris, June 2006 HPDC Workshop 9
www.smarttea.org
CombeChem Smart Tea
Paris, June 2006 HPDC Workshop 10
1 1 2 2 1 3 1 4
Sample of 4-flourinatedbiphenyl
Add CoolReflux
Butanone Sample ofK2CO3Powder
Weigh
grammes0.9031
Measure
40 ml
Add
Weigh
2.0719 g
text
3 5
Add
g
Sample ofBr11OCB
2 6
Reflux
2 7
Cool
Water
Measure
30 ml
9
Liquid-liquid
extraction
DCM
Measure
3 of 40 ml
10
Dry
MgSO4
11
Filter(Buchner)
12RemoveSolvent
by RotaryEvaporation
13
Fuse
Silica
14Column
Chromatography
Ether/PetrolRatio
Butanone dried via silica column andmeasured into 100ml RB flask.
Used 1ml extra solvent to wash outcontainer.
Started reflux at 13.30. (Had tochange heater stirrer) Only reflux
for 45min, next step 14:15.
Inorganics dissolve 2layers. Added brine
~20ml.
Organics are yellowsolution
Washed MgSO4 withDCM ~ 50ml
Measure
excess
Observation Types
weight - grammes
measure - ml, drops
annotate - text
temperature - K, °C
Key
Process
Input
Literal
Observation
Add CoolRefluxAddAdd Reflux Cool Dry Filter Remove
Solventby Rotary
Evaporation
Fuse ColumnChromatography
Dissolve 4-flourinatedbiphenyl inbutanone
Add K2CO3powder
Heat at refluxfor 1.5 hours
Cool and addBr11OCB
Heat atreflux untilcompletion
Cool and addwater (30ml)
Combine organics,dry over MgSO4 &filter
Removesolvent invacuo
Liquid-liquid
extraction
Extract withDCM(3x40ml)
Fuse compound to silica &column in ether/petrol
4 8
Add
Add
text
Annotate
Annotate
text
Weigh
Annotate
g
Annotate Annotate
text text
Future Questions
Whether to have many subclasses of processes or fewer with annotations
How to depict destructive processes
How to depict taking lots of samples
What is the observation/process boundary? e.g. MRI scan
1.5918
Combechem
30 January 2004gvh, hrm, gms
Ingredient List
Fluorinated biphenyl 0.9 gBr11OCB 1.59 gPotassium Carbonate 2.07 gButanone 40 ml
image
To D
oLi
stPl
anPr
oces
sRe
cord
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Smart Lab Snapshot
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Discussion Provenance for
Regulation, but also… Interpretation, to facilitate reuse
How do we trust data? How do we trust the services and workflows that
generate the data? How will workflows be discovered and published? A social process? But a more automated process.
Good work going on! See IPAW 2006
Provenance log entry 351901: No matches found
Provenance log entry 351902: User made utterance of class "rude"
Provenance log entry 351903: User "Prince Charming" logged out
“Next customer please. This is the glass slipper provenance service.Please swipe your slipper."
Paris, June 2006 HPDC Workshop 16
Contacts David De Roure – Semantic Grid
[email protected] Jeremy Frey – CombeChem
[email protected] Carole Goble – Semantic Grid
[email protected] See www.semanticgrid.org See www.aktors.org
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