David De Roure

dder@ecs.soton.ac.ukhttp://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…

Paris, June 2006 HPDC Workshop 3

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…

Paris, June 2006 HPDC Workshop 4

myGrid

Combechem

Wish to reuse Data Services Knowledge Software Practice

Anticipated use Unanticipated use

Paris, June 2006 HPDC Workshop 5

Paris, June 2006 HPDC Workshop 6

Paris, June 2006 HPDC Workshop 7

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

Paris, June 2006 HPDC Workshop 11

Smart Lab Snapshot

Paris, June 2006 HPDC Workshop 12

Paris, June 2006 HPDC Workshop 13

Paris, June 2006 HPDC Workshop 14

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

dder@ecs.soton.ac.uk Jeremy Frey – CombeChem

j.g.frey@soton.ac.uk Carole Goble – Semantic Grid

carole@cs.manchester.ac.uk See www.semanticgrid.org See www.aktors.org