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Case Studies: Electronic Laboratory Notebooks. Keith T Taylor & Phil McHale MDL Information Systems Inc. Paper Notebook Legacy… …Scientists Perspective. For Familiar Portable Enter data in free form Mix text and graphics, scraps of paper (TLC) Change data easily and see the corrections - PowerPoint PPT Presentation
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ACS San Francisco, Spring 2000
Case Studies:Electronic Laboratory Notebooks
Keith T Taylor&
Phil McHaleMDL Information Systems Inc
ACS San Francisco, Spring 2000
Paper Notebook Legacy……Scientists Perspective
For Familiar
Portable
Enter data in free form
Mix text and graphics,
scraps of paper (TLC)
Change data easily and see
the corrections
Sign and date experiments
Notebook ownership
Against Redundancy
Notebook, Personal Software, Project Software, Instrumentation, Corporate Systems
Poor Interface to machine data
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
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
Discovery Informatics Framework
Scientific Workflow
Experiment DesignExperiment Design
TestTestEvaluateEvaluate
SynthesizeDocument
Electronic
Electronic
Some Automation
Mostly Manual
Mostly Automated
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
N N
O
NO
O
N
O
O+
S
N
Cl
O
OS
Cl Cl
ACS San Francisco, Spring 2000
Introduction to MDL
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
An Elsevier Science Company
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
Database Centric ELN
ACS San Francisco, Spring 2000
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
Groupware ELN
ACS San Francisco, Spring 2000
Evolution of MDL ELNs
Paperless Web-based
ELN Database-Centric data
collection application
Electronic Form to
Electronic Document
Electronic Document
Sign, Witness,
Authenticate
Electronic Document
Archival
Data/Document Centric ELN
ACS San Francisco, Spring 2000
Sign, Witness, Authenticate
Time
MDL Sign&Certify Component
ACS San Francisco, Spring 2000
The Electronic Record
ACS San Francisco, Spring 2000
Step 1 : Experiment / DocumentStep 1 : Experiment / Document
DataData
Sealed Document Archive
Step 4 : Document Retrieval/Certify AuthenticityStep 4 : Document Retrieval/Certify Authenticity
SignedSignedDocumentDocument
Step 2 : Witness QueueStep 2 : Witness Queue
WitnessedWitnessedDocumentDocument
Step 3 : Time-stamped, Authenticate, ArchiveStep 3 : Time-stamped, Authenticate, Archive
AuthenticateAuthenticateDocumentDocument ArchivedArchived
DocumentDocument
ACS San Francisco, Spring 2000
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 Data types Automation & Instrumentation Compliance Voice recognition
Addressing Hierarchy of Needs Scientist -> Project Team -> Corporate
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
Synthetic methods chemistry parallel synthesis chemistry Biologists (and medicinal chemists) Analytical science