Transcript No Slide Title

Case Studies:
Electronic Laboratory Notebooks
Keith T Taylor
&
Phil McHale
MDL Information Systems Inc
ACS San Francisco, Spring 2000
Paper Notebook Legacy…
…Scientists Perspective
 Against
 For
 Redundancy
 Familiar
 Notebook, Personal Software,
Project Software,
Instrumentation, Corporate
Systems
 Portable
 Enter data in free form
 Mix text and graphics,
 Poor Interface to machine data
scraps of paper (TLC)
 Change data easily and see
the corrections
 Sign and date experiments
 Notebook ownership
 No access to other notebooks
across the company
 Slow publication of results from
other project members or teams
 Data abstraction in corporate
databases may lose scientific
context
ACS San Francisco, Spring 2000
ELN Advantages: Investigator
 Automated data capture, calculations, analysis
 Error checking/validations
 Automated reporting
 Less redundancy
 Better fit in today’s workflow
ACS San Francisco, Spring 2000
ELN Advantages: Project Teams
 Faster publication of results
 Faster project-level feedback loops
ACS San Francisco, Spring 2000
ELN Advantages: Corporate
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Searchable across organization
Faster reporting
Reduced costs of archival
Front-line error checking/validations
Better and faster backup and recovery procedures
More difficult to alter corporate records
ACS San Francisco, Spring 2000
Scientific Workflow
Electronic
Some Automation
Experiment Design
Synthesize
Document
Mostly Manual
Discovery Informatics Framework
Electronic
Mostly Automated
Evaluate
Test
ACS San Francisco, Spring 2000
Scientific Methods & Datatypes
 Automated Methods
 Shift to electronic support mechanism
 Increase in data volumes (data in/data out)
 Interfacing to instrumentation
 Interfacing to robots
 Scientific Datatypes
O
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O
Cl
S
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O
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ACS San Francisco, Spring 2000
Introduction to MDL
 An Elsevier Science Company
 Scientific discovery informatics software
 Chemistry
 Life Sciences
 Scientific Databases
 Synthetic Chemistry
 Drug Databases
 Reagent Databases
 Metabolism & Toxicology Databases
 Environmental Safety Databases
 Scientific Information Support Services
ACS San Francisco, Spring 2000
MDL’s role in ELN’s
 Technology Framework Provider
 Integration and Collaborative Computing Tools
 Scientist, Project, Corporate
 Primary contractor in building Electronic Laboratory Notebooks
 Interface to the Investigator…..Collecting the “What” & “How”
 Integration of technologies “What, “How”, “Who”, “When”,
“Where”
 Five year history providing ELN’s for data capture/sharing
…now maturing into paperless ELN’s
ACS San Francisco, Spring 2000
Evolution of MDL ELNs
 Personal Chemistry ELN
 Database-centric data
collection notebooks
 Front-end to corporate
database
 Electronic form to paper
form
 Paper signing and archival
 Rigid user interface
 Rigid Workflow
ACS San Francisco, Spring 2000
Database Centric ELN
Evolution of MDL ELNs
 Groupware
Chemistry/Biology ELN
 Document-centric with
database capabilities
 Familiar user interface
 Flexible user interface
 Flexible workflow
 Data push capability
 Paper signing and archival
 Project oriented for
collaborative computing
 Electronic document to
paper document
ACS San Francisco, Spring 2000
Groupware ELN
Evolution of MDL ELNs
 Paperless Web-based
Data/Document Centric ELN
ELN
 Database-Centric data
collection application
 Electronic Form to
Electronic Document
 Electronic Document
Sign, Witness,
Authenticate
 Electronic Document
Archival
ACS San Francisco, Spring 2000
Sign, Witness, Authenticate
MDL Sign&Certify Component
Time
ACS San Francisco, Spring 2000
The Electronic Record
ACS San Francisco, Spring 2000
Sealed Document Archive
Step 1 : Experiment / Document
Data
Step 2 : Witness Queue
Signed
Document Witnessed
Document
Step 3 : Time-stamped, Authenticate, Archive
Step 4 : Document Retrieval/Certify Authenticity
ACS San Francisco, Spring 2000
Authenticate
Document
Archived
Document
™
Élan : Electronic Laboratory Notebook System
 Developed by a chemist
 Dr. Stefan Abrecht of Roche
 Familiar document interface
 Microsoft Word
 ISIS/Draw
 Flexible user interface
 Flexible workflow
 Ability to embed images
almost anywhere on page
 Automatic calculation of
derived data
 Automatic, central archiving
ACS San Francisco, Spring 2000
™
Élan : Electronic Laboratory Notebook System
Draw reaction
M.Wt. & formula calculated
Enter quantities and description
Enter amount isolated and description
Yields etc calculated
ACS San Francisco, Spring 2000
ELN Benefits
 Scientists like them
 Mining the “notebooks”
 Electronic notebook is virtually indestructible
 Reduces data sifting in notebooks by weeks
 Facilitates business portfolio management
 Collapse data recording to one event for the investigator
 Faster publication to corporate database
 Evolving with current technology for rapid adoption of
new technologies
ACS San Francisco, Spring 2000
Technologies Used in MDL’s ELNs
 Horizontal technologies
 Surety
 PenOp plug-in to Adobe Exchange
 Microsoft Word
 Lotus Notes
 Adobe Distiller and Exchange
 Oracle
 MDL technologies
 Isis/Draw, ISIS/Base, ISIS/PL, ISIS/Host, ISIS/Object Library
 MDL sign&certify component
 Software additions?
 Chemscape/Chime Pro…web access to data and notebook records
 Assay Explorer…life sciences electronic laboratory notebook
 Spectral viewers
ACS San Francisco, Spring 2000
MDL’s Directions
 New MDL scientific
object platform
 An architecture that
allows MDL and
non-MDL products to
work together
 An Electronic Lab
Notebook suite of
products
ACS San Francisco, Spring 2000
Challenges
 Scientists Workflow
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Data types
Automation & Instrumentation
Compliance
Voice recognition
 Addressing Hierarchy of Needs
 Scientist -> Project Team -> Corporate
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Records management
Security
Audit trail
IP issues, authentication
ACS San Francisco, Spring 2000
A General ELN?
 Will a general lab notebook emerge?
 Common data repositories
 Common records management
 Different user interface requirements
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Synthetic methods chemistry
parallel synthesis chemistry
Biologists (and medicinal chemists)
Analytical science
ACS San Francisco, Spring 2000