ACS San Francisco, Spring 2000 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  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 Design Test Evaluate Synthesize Document 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

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 / Document Data Sealed Document Archive Step 4 : Document Retrieval/Certify Authenticity SignedDocument Step 2 : Witness Queue WitnessedDocument Step 3 : Time-stamped, Authenticate, Archive AuthenticateDocumentArchivedDocument

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