Case Studies: Electronic Laboratory Notebooks

1. Case Studies:Electronic Laboratory Notebooks Keith T Taylor & Phil McHale MDL Information Systems Inc ACS San Francisco, Spring 2000

2. 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

3. 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

4. ELN Advantages: Project Teams • Faster publication of results • Faster project-level feedback loops ACS San Francisco, Spring 2000

5. 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

6. Scientific Workflow Experiment Design Electronic Some Automation Mostly Manual Evaluate Test Electronic Mostly Automated Discovery Informatics Framework Synthesize Document ACS San Francisco, Spring 2000

7. 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 ACS San Francisco, Spring 2000

8. 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

9. 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

10. 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

11. Groupware 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

12. Data/Document Centric ELN 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 ACS San Francisco, Spring 2000

13. Sign, Witness, Authenticate MDL Sign&Certify Component Time ACS San Francisco, Spring 2000

14. The Electronic Record ACS San Francisco, Spring 2000

15. Step 1 : Experiment / Document Step 2 : Witness Queue Data Signed Document Witnessed Document Authenticate Document Archived Document Step 3 : Time-stamped, Authenticate, Archive Sealed Document Archive Step 4 : Document Retrieval/Certify Authenticity ACS San Francisco, Spring 2000

16. 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

17. 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

18. 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

19. 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

20. 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

21. 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

22. 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