Integrating Agilent Kalabie ELN with A l Pi li Pil t t I t lli tlAccelrys Pipeline Pilot to Intelligently

Manage ResultsAgilent Software and Informatics Division

Mi h l B kMichael BurkeSolution ArchitectSeptember 24, 2008

The Content Explosion

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More data will be generated in the next 3 years than the previous40,000 years combined.

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75 % is UNSTRUCTURED

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Source UC Berkley, School of InformationManagement & Systems, 2003.

Market Drivers

Rapid growth in data volume

Improve data quality & consistency of captureImprove data quality & consistency of capture

Eliminate information bottlenecks

6% Growth in New Scientist

27% Growth in Data

Data GrowthGrowth in Number of Scientists

DataManagementGap

2000 2001 2002 2003 2004 2005 2006

Growth Strategies for Laboratory Informatics

Levels of Information in an OpenLAB Enterprise System

ECM: Enterprise Content Management• Data storage and management• Data storage and management

ICM: Instrument Control Module• Multi vendor Instrument Control• Multi vendor Instrument Control

BPM: Business Process Management• Workflow Engine for OpenLABWorkflow Engine for OpenLAB

ELN: Electronic Laboratory Notebook• Experiment design and IP protectionExperiment design and IP protection

Centrally Manage and Protect All Your Data

Tag 3rd Party Data With Ancillary Meta Data and I f iInformation

Multi-Level Search Tools

Traceability of All Information In ECM

OpenLAB ICMCentrally Manage Instrumentsy g

Organize all Laboratory InstrumentationInstrumentation

• Locations define the instrument topography

• Limit User access to instrumentation through the hierarchy

• Instrument portal give high level view into instruments current activities

• Launch instrument control window from the web portal

ChemStation Integration with OpenLAB ECMLC/GC, GC/MS, ICP/MS…, ,

Access common ECM functionality directly fromfunctionality directly from the ChemStation UI

• Load and save methods, sequences and datasequences, and data directly from ECM

• Access to files stored within ECM without leaving ChemStation.

• Access to all ECM ccess to a Csearch functionality is available inside ChemStation

OpenLAB BPMAutomate the Information Flow in your LabyThe process designer is Microsoft Visio

• The BPM stencil contains a variety of functions to be performed as part of a workflow

• The activities are dragged and dropped on the drawing surface, and joined together with logical connectorsconnectors

• Each activity has an additional configuration step that defines that step in the workflow

• The completed process is saved within the content repository and registered with the process

t imanagement engine.

The starting points

A definition ?• Paper Lab Notebook replacement• … and more

The main points addressed by the ELNThe main points addressed by the ELN• Preservation of Intellectual Property• Knowledge Repository (Information Capital)

R&D Effi i• R&D Efficiency

The ELN becomes a centerpiece in dealing with: • Data/Knowledge Management• Process Management

Vision: The ELN is a focal point

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Research Activities

Information System Organization

Corporate Repository• Chemical properties• Biological information• Clinical results

Archive System• Raw data• Experiments•Clinical results

• …

RegistrationS t

ECM

• …

On-line Resources

System

On line Resources• Literature references• Molecule properties• Gene information• …

LIMS

ELN

Local Inventories• Chemicals storage• Animal status• …

LIMS

What is Kalabie ELN ?

Kalabie provides a robust platform that can be used to …

– Document and manage experiments and g pinsights

– Protect Intellectual Property– Facilitate collaboration by implementing

t l b ttransversal processes between users– Support and bridge multiple R&D

disciplines through adapted Activity Profiles

– Connect to the R&D IS system– Accommodate for special requirements by

extensibility at various levels

Application domains: Breadth and Depth

By managing Activity Profiles, Kalabie is usable across domains while preserving value by providing specific workflows

Kalabie Instances

Standard Multi-discipline ord i ifi ll

Multi-discipline Standard Chemistry Specific/Custom

Activity Profilesdomain-specific as well ascustom

Business Components Communication Components

Core Components

A single tool across all domains of the R&D organization

Kalabie multi-discipline environment

Meta data entry to facilitate information classification and searching– System provided information (Author, Notebook reference, Date…)– User selected information from Admin references (Project, sub-project…)

Rich Flexible entry/attachment of text, images, objectsy , g , j– Insert and attach using Rich text Palette, Drag and drop and right click– Sophisticated version management of attachments– File size and types permitted are managed in Kalabie Admin– Attached files are opened using the software choice of the user (application on client station)

Protocol Library– Content managed through the Kalabie Administration module is available to all authorized users– Cascading lists to fill protocol section with the appropriate library protocol content– Possibility to append several entries from the library within the same protocol section in an experiment.

Kalabie for Chemical Synthesis

Follows chemist’s workflow (from design to results handling)Contains contextual information (Project, Study, Lit. references …)Advanced reaction designAdvanced reaction design

– Multi-role molecule entry (reactant, intermediate, product, impurity, solvent, reagent and catalyst)– Accepts copy/paste of a reaction from Drawing Tool– Connects on local or global repositories for molecule searches

All t t lid ti ( h t d t Ch k )– Allows structure validation (when connected to Checker)– Computes atom-atom mapping (uses cartridge functions)

Complete set of calculation functions– Composition, expected results and results tables allow chemists to manipulate and convert quantities

needed ithin their e perimentsneeded within their experimentsStructured but flexible interface

– User interface is a mix of predefined, structured fields and rich text fields (like the protocol where lot of illustrations and attachments can be inserted)

Accurate batch managementAccurate batch management– Mixture definition (multi compounds and multi additives) and reuse in subsequent experiments– Ability to fill analytical properties form and to record analysis performed

Knowledge Repository Mining

Various search modes

– Keywordsy– Full text– Structure-driven– Fields– Fields– Advanced modes

Set permanent requests (favorites)(favorites)

Exports

– Excel RDF SDFExcel, RDF, SDF

Reporting• The experiment PDF (IP document) is available for each Activity• The experiment PDF (IP document) is available for each Activity

Profile• Simple data export from Kalabie Explorer to Excel is always

availableavailable• Export to Word• Standard 3rd party report tool against DB

Integration with the Lab Informatics System

Kalabie has been designed to integrate specialized modules in a seamless way

Kalabie is a 3-tier architecture which allows integration to be done a each level

– At the client level allowing the integration with desktop software e.g. Molecular Drawing tools

– At the middle tier (the Application Server) e.g. access to information sources, ADMSAt the database level for data management e g archiving systems– At the database level for data management e.g archiving systems.

Examples of integration realized– MDL (MDLDraw, Isis Direct), Accelrys (Accord), Chemaxon (JChem),

N G i LIMS Ch B I t R i t ti N i T l (ACD)NuGenesis, LIMS, ChemBase, Inventory, Registration, Naming Tools (ACD)OpenLab ECM

A Winning Combination for Customers“Pre-integration” Enables Customers to Achieve Objectives Faster

Customers currently piece together informatics products from different vendors, incurring costs in time, money and training

Accelrys and Agilent will develop products that work seamlessly with each other, allowing customers to realize the benefits in combination

Kalabie ELN: Experiment / project managementOpenLAB: Enterprise Content ManagementGeneSpring: Data Analysis, Visualization

Accord: Cheminformatics suitePipeline Pilot: Workflow, calculations

Agilent’s strength in Laboratory Informatics, QA/QC and manufacturing are a natural complement to Accelrys’ expertise in research, early development and scientific data management

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and scientific data management

Customers will enjoy unprecedented integration of laboratory data, experimental results and insights across the enterprise.Customers will enjoy unprecedented integration of laboratory data, experimental results and insights across the enterprise.experimental results and insights across the enterprise.experimental results and insights across the enterprise.

A Vision of Complementary ProductsPipeline Pilot provides analysis and reporting capability forPipeline Pilot provides analysis and reporting capability for OpenLAB ECM, functionality currently lacking in competing content management solutions+ Add the Kalabie ELN, and analyze & report on data in the ECM repository,

receiving answers in the ELN+ Add Accord cheminformatics capability and achieve seamless integration+ Add Accord cheminformatics capability, and achieve seamless integration,

analysis, reporting and content storage

In the coming months, Accelrys and Agilent will make availableIn the coming months, Accelrys and Agilent will make available solutions targeted toward specific markets; more to come!

Customers will be able to buy products and services from either company, simplifying customers’ access and broadening the reach of both companies’ products.

Customers will be able to buy products and services from either company, simplifying customers’ access and broadening the reach of both companies’ products.

Accord Integration - Overview

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Data Pipelining

A powerful new paradigm for data processing

Pipelines guide the flow of data through a network of modularPipelines guide the flow of data through a network of modular computational components

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