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Electronic Laboratory Notebooks - CINF

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					Case Studies:
Electronic Laboratory Notebooks
             Keith T Taylor
                   &
              Phil McHale
       MDL Information Systems Inc




              ACS San Francisco, Spring 2000
   Paper Notebook Legacy…
      …Scientists Perspective
 For                                          Against
    Familiar                                            Redundancy
    Portable                                                    Notebook, Personal Software,
                                                                  Project Software,
    Enter data in free form                                      Instrumentation, Corporate
                                                                  Systems
    Mix text and graphics,
                                                         Poor Interface to machine data
     scraps of paper (TLC)
                                                         No access to other notebooks
    Change data easily and see
                                                          across the company
     the corrections
                                                         Slow publication of results from
    Sign and date experiments
                                                          other project members or teams
    Notebook ownership
                                                         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
Scientific Workflow

Electronic                                             Some Automation

                                            Synthesize
  Experiment Design
                                                                 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
             O                        S                N
                 N           +                                      O
                         O       Cl       Cl                    S

                                                           Cl
                                      O

                                 N        N
                     O
                                               N

                     O




                                          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
                                                             Database Centric ELN
     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
  Evolution of MDL ELNs
 Groupware
  Chemistry/Biology ELN
    Document-centric with
                                                           Groupware ELN
     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
 Evolution of MDL ELNs

 Paperless Web-based
  ELN                                                   Data/Document Centric 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
                                                                                        Authenticate
                                                                            Document
                                                                                         Document      Archived
                                                                                                       Document




Step 3 : Time-stamped, Authenticate, Archive



Step 4 : Document Retrieval/Certify Authenticity


                                 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




                      ACS San Francisco, Spring 2000

				
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