case studies: electronic laboratory notebooks

ACS San Francisco, Spring 2000

Case Studies:Electronic Laboratory Notebooks

Keith T Taylor&

Phil McHaleMDL 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

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


ELN Advantages: Investigator

Automated data capture, calculations, analysis

Error checking/validations

Automated reporting

Less redundancy

Better fit in today’s workflow


ELN Advantages: Project Teams

Faster publication of results

Faster project-level feedback loops


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


Discovery Informatics Framework

Scientific Workflow

Experiment DesignExperiment Design

TestTestEvaluateEvaluate

SynthesizeDocument

Electronic

Electronic

Some Automation

Mostly Manual

Mostly Automated


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


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


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


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



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



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


Sign, Witness, Authenticate

Time

MDL Sign&Certify Component


The Electronic Record


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


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


Élan™: Electronic Laboratory Notebook System

Draw reaction

M.Wt. & formula calculated

Enter quantities and description

Enter amount isolated and description

Yields etc calculated


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


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


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


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


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

case studies: electronic laboratory notebooks

Documents

data capturesharingnow

project software

archival project

project members

scraps of paper tlcchange

corporate databases

corporate primary contractor

faster backup