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R. J. (Chip) Wittenbrink

Informatics Program Manager

March 15, 2005

Informatics Implementation in Informatics Implementation in ExxonMobil Chemical CompanyExxonMobil Chemical Company

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EMEM--Symyx Alliance Has Three Major ElementsSymyx Alliance Has Three Major Elements

• Five year agreement between EM and Symyx• Agreements covers:

- R&D Collaborations: cross-company research programs- HT Tool Development and purchase for EM in-house use- Informatics: data sharing and analysis throughout EMCC (and EMRE)

R&D Collaborations in Exclusive Fields

Tool Build and Installation at

EM Sites

Broad Implementation of Informatics

R&D Collaborations in Exclusive Fields

R&D Collaborations in Exclusive Fields

Tool Build and Installation at

EM Sites

Broad Implementation of Informatics

Tool Build and Installation at

EM Sites

Tool Build and Installation at

EM Sites

Broad Implementation of Informatics

Broad Implementation of Informatics

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RenaissanceRenaissance®® Provides Informatics PlatformProvides Informatics Platform

• Symyx Renaissance® Informatics platform is a powerful set of computing modules that enhances capabilities in experimental setup, automation, data acquisition, data analysis, visualization, and storage

• Vision is that all data from R&D workflow are captured, stored, and integrated such that the data are accessible from a single point

• Renaissance® will be used broadly within EMRE and EM Chem technology

Analysis / Visualization

Retrieval

StorageCapture

Data SourcesHTE Lab Small Pilot Plant Large Pilot Plant

Integration

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Informatics Software ComponentsInformatics Software Components

• Library Studio®

- Experimental Setup: Equations, mapping, recipe file, and export

• Impressionist®

- Instrument control: liquid handling and other robotics set-up and drivers

• Epoch®

- Instrument control: data acquisition, viewing, and export

• PolyView®

- Searching, results viewing, foundation for analysis

• Oracle® 9iEE Database- Underlying database

• SpotFire™ Decision Site- Analysis, visualization, statistics on large

data sets

Software and Integration

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Desired End StateDesired End State

Idea Specification Synthesis Screening Evaluation

Library StudioTM ImpressionistTM EpochTM PolyViewTM

Scientist designs experiment

Experiment runsData are collected

Data are interpreted

Idea Specification Synthesis Screening Evaluation

Library StudioTM ImpressionistTM EpochTM PolyViewTM

Scientist designs experiment

Experiment runsData are collected

Data are interpreted

• Complete / consistent practices for data capture and organization

- Encourage uniformity during implementation

- Eliminate duplication of effort

• Use of Experimental Design / Scientific method

- Increase statistical controls

• Integrate global data from multiple scales

- Including legacy data- Develop models to accelerate

scale-up• Easy access to data

- On-demand single point data query- Complex searches for detailed data analysis and visualization

• Changed Culture- Balance standards and consistency with customizations- Uncover relationships permitting more rapid discovery and development- Sharing data, learnings, best practices

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Informatics Extends Throughout Technology PipelineInformatics Extends Throughout Technology Pipeline

• Synthesis and characterization of new materials

• Primary HTE tools for testing of new materials

• Testing on small scale guides larger scale experiments

• Secondary HTE tools refine leads

• Data guides model development

• Pilot plant testing for certification and process scale-up parameters

• Data visualization used for troubleshooting & QC

• Pilot plant data validates models

• Workflow applies to all areas of technology- Catalyst Discovery- New Products- Process Improvement- Application Technology

Informatics Applicable Across Entire WorkflowEach BU will have multiple workflows throughout the pipeline

• Analytical data and characterization• Compositional Modeling• Quality Assurance• Methodology & tools• Linking data from each stage of the

workflow is critical

Discovery PreDiscovery Pre--Dev. Development CommercializationDev. Development Commercialization

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Applying RenaissanceApplying Renaissance®® beyond HTbeyond HT

EMCC Workflows• Informatics will be applied across:

- All 11 EMCC BU technology organizations

- Research and Development

EMCC Sites• EMCC technology sites pose a significant challenge in the

breadth and diversity of their locations

• Implementation involves software development / customization

• Implement Informatics on a workflow-by-workflow basis

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Typical Discovery Based Workflow consists of:Typical Discovery Based Workflow consists of:

• Multidisciplinary team- EM and third-party chemists, physicists, and engineers

• Multiple locations: Baytown, Brussels, India, etc.- Activity / collaboration at third-party sites as well

• Assortment of Data Sources & Formats:- Pilot Plant Data- Lab Reactors- Characterization Data- Formulations- Existing databases- Numerous electronic and paper files

+ Excel spreadsheets+ PowerPoint presentations+ Company reports+ etc.

• Key objective is to integrate disparate electronic data sources and provide global access to the data

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Informatics Integrates Disparate Data Sources

Renaissance®

Software

1 µ

Lab Reactors Pilot Plant

Existing Databases

Personal Files

80 60 40 20 0 PPM

13C NMR

CharacterizationData

Formulation

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RenaissanceRenaissance®® Schematic with Chemical InventorySchematic with Chemical Inventory

Materials availableas synthesis input.

Products available for registry in ChemInv.

Job Requests- LIMS

Characterization Centers

Products availablefor testing.

Containers assignedto job requests.

Status information communicated.

Data Browser- Experiment Level- Query- Display

Link to characterizationdata in Renaissance®.

Library Studio®®

- Synthesis+ Lab units+ Pilot plants+ Catalysts + Blending / Formulations+ Commercial / 3rd Party samples

Chemical Inventory- Composition- Quantity/location- Physical properties- MSDS- Sample Registration

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Sample Management - Chemical Inventory

Chip-11

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Chemical Inventory Chemical Inventory –– Built on RenaissanceBuilt on Renaissance®®

• Customized Web Application based on Renaissance®

• Many potential uses- Material Tracking

+ What materials have been made in house or purchased?+ What do we know about them?+ Where have they been used?

- Container tracking+ Where can I find a given chemical on site?+ Is there enough remaining for me to conduct my experiment?+ If not, where can I go to reorder it?

- Workflows- Associated characterization data with given materials

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Chemical Inventory Chemical Inventory –– Built on RenaissanceBuilt on Renaissance®® Platform Platform

• Customizable- Modify chemical inventory data model to fit specific needs- Modify user interface to accommodate workflow / researchers- Load legacy data via file loaders

• Integration with Renaissance® suite- Interfaces with Library Studio® to produce as a source of chemicals

(reagents) which includes the available information- Through Renaissance® application servers other Renaissance® objects

such as characterization experiments are accessible- Impressionist® and Epoch® can provide automated material preparation

and management of weight data

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ConclusionConclusion

• Symyx Renaissance® software suite represents a key component of the EM Chemical company's informatics effort

• Facilitated through the EM-Symyx alliance

• 5 year project for initial broad implementation throughout EM Chemical

• Working closely with Symyx to develop new applications and customize existing tools for our specific needs

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AcknowledgementsAcknowledgements

ExxonMobil

• Michael Lacey

• Gregg Howsmon

• Dave Stachelczyk

• Tom Colle

Symyx

• Mitch Miller

• Mark Benzel

• Dave Dorsett

• Steve Lacy

• Suresh Patel