Tea soon
Meta Tea now
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Designing Interaction to support
Annotations and Provenance
in the Chemical Aether
or What We Learned
from Making Tea with Chemists
m.c. schraefel
Gareth Hughs Graham Smith Hugo Mills
Jeremy Frey Dave De Roure
U of Southampton, at the 51st Parallel, slightly south of here
© m.c. schraefel, ecs u of southampton, dec 1, 2003
thank you
Carole Goble
for saying
“that’s provenance!”
after seeing a version of this talk
thank you
Mike Wilde
for saying
“maybe so”
before seeing a version of this talk
and asking me to participate in this panel
thank you
Luc Moreau
for saying “people” and “workflow”
in the same talk
and Dave Berry
for the invitation to the workshop
this is fun!
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Our sponsors:
IAM
the Smarttea Project of
CombeChem (EPSRC)
Advanced Knowledge
Technologies IRC (EPSRC)
© m.c. schraefel, ecs u of southampton, dec 1, 2003
problem
eScience Context
• to support @source publication/
curation of data usually recorded (or not)
by hand on paper
• to look at how such capture might be
digitized and automated where possible
• to explore implications for provenance re
new models of publication/curation
in other words, how replace a lab book with an
eLabBook
© m.c. schraefel, ecs u of southampton, dec 1, 2003
interaction for
interrogation
• at the producer/curator/consumer level
rather than the system level
• not the layer above; the layer before
© m.c. schraefel, ecs u of southampton, dec 1, 2003
What is required
1.Working with scientific data – generated and legacy data, rapid
evolution of data schema.
2. Need to include data planning as part of the experiment plan and evolve
the schema in concert.
3.Rich & variable data sources.
4.Annotation.
5.High context sensitivity for services and data reuse.
6. Aim to allow non-specialist users to understand and manipulate the
information.
7. Planning & workflow prescriptive (sometimes overly), supportive and
retrospective (for discussion and repeatability).
8.Information is only generated if the meta data is attached thus whole
range of metadata capture facilities are required.
9.Real time or concurrent generation of data & metadata.
10.A system must cope with no one run being the same as any other
(which is different to industrial production).
© m.c. schraefel, ecs u of southampton, dec 1, 2003
t h e
C h e m i c a l
A E t h e r
the imagined metadata layer of the experimental environment
- all services, data and associated metadata circulates here
how is the data that will go into this system generated?
That’s a toughie:
• Chemists are busy
• Chemists already have ways they like to
work
• We’re asking them to change how they
work
We need to understand not just how and what they do but WHY
© m.c. schraefel, ecs u of southampton, dec 1, 2003
A chemistry lab is a hostile environment
without much room to maneuver
what can be automatically
captured with sensors?
what must rely on manual annotation?
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Fume cupboard
bad chemist:
no gloves
- with gloves - how id a process?
© m.c. schraefel, ecs u of southampton, dec 1, 2003
very precise scales - but not connected
© m.c. schraefel, ecs u of southampton, dec 1, 2003
multiple chemists concurrently
working in the lab
© m.c. schraefel, ecs u of southampton, dec 1, 2003
critical data
entry
© m.c. schraefel, ecs u of southampton, dec 1, 2003
no dedicated
location
vulnerability of
data captured
access to data by
others is limited
privilege (IP) •
rights
uniqueness
history
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Tea 1
Tea 2
Tea 1a
Tea 2a
what is recorded (bare minimum)
© m.c. schraefel, ecs u of southampton, dec 1, 2003
how get
more of this
into
more of
this
© m.c. schraefel, ecs u of southampton, dec 1, 2003
adapt data collection methods
away from the analog book
into the chemical aether
to do that, we need to understand not only the
environment, but the experimental process
Methodology Shift
others have failed. a lot
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Making Tea:
Getting not just the what and how, but the why
© m.c. schraefel, ecs u of southampton, dec 1, 2003
*
*
*
*
Reaction
Workup
Purify
Analysis
RDF graph of
Tea experiments
test against “the real thing”
© m.c. schraefel, ecs u of southampton, dec 1, 2003
© m.c. schraefel, ecs u of southampton, dec 1, 2003
*
*
*
*
Reaction
Workup
Purify
Analysis
© m.c. schraefel, ecs u of southampton, dec 1, 2003
© m.c. schraefel, ecs u of southampton, dec 1, 2003
each process has a data output
implications for workflow dependent models like
daml-s process-to-process:
where’s the data go?
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Translating the graph into services
© m.c. schraefel, ecs u of southampton, dec 1, 2003
what must be recorded (1)
© m.c. schraefel, ecs u of southampton, dec 1, 2003
what must be recorded (2)
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Services First
Building Bricks for
COSSH
transposition
from legal form
into experiment
planner:
integration of
services at site
- converted an existing simple inventory database used
by the chemists into a web service.
- integrated barcode scanners, to provide integrated
inventory management support.
- provide useful standard pieces of information about
a chemical
- provides all of the data of a normal periodic table.
- grammes–to-moles chemical calculator.
- No such systems were available from national services or major chemical
suppliers.
- building blocks for the planner
- reduce repetitive task load for chemists; improve data capture; support
annotation on all data fields at site
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Translating experience into affective tools
© m.c. schraefel, ecs u of southampton, dec 1, 2003
© m.c. schraefel, ecs u of southampton, dec 1, 2003
critical data
entry
© m.c. schraefel, ecs u of southampton, dec 1, 2003
In Context Capture Support Second
Provenance as side effect of
in-context practice
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Is it used?
is it desired?
Yes! leverages current processes and adds
obvious immediate value
“I can go anywhere and its, like,
this is me and my data. It’s all there! Bang!”
We have challenges getting this right in
publication at source for academics.
The reward is not as immediate.
Work integration is critical
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Future issues
Provenance Work
Publication at Source
- Automated authoring and automated adaption for userdetermined rendering of the information (versionable,
adaptable hypermedia)
- Interrogation of Provenance
-Trust - manual and automatic processes re: provenance and
IP/Digital Rights Management (DRM)
- Exploration (related work) for NEW knowledge building
Distribution
-The need for distributed triplestores for scalability and
interoperability.
- The design of messages that will transport data from interface
systems to triplestores.
- The generation of unique, shared URIs for the chemical
aether.
-Triplestore technology in the context of rapidly evolving data.
© m.c. schraefel, ecs u of southampton, dec 1, 2003
Aside: Mike mentioned viewing assets in a lab
© m.c. schraefel, ecs u of southampton, dec 1, 2003
tea service take away
1. moving towards curaion/publication @
sources is only possible
because of the semantic web/grid
support for annotation/provenance
2. working with people changes models
3. Interaction for provenance means integration with existing work practices
© m.c. schraefel, ecs u of southampton, dec 1, 2003