Integrating Agilent Kalabie ELN with A l Pi li Pil t t I t lli tl Accelrys Pipeline Pilot to Intelligently Manage Results Agilent Software and Informatics Division Mi h lB k Michael Burke Solution Architect September 24, 2008
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
ES
More data will be generated in the next 3 years than the previous40,000 years combined.
PE
TAB
YTE
75 % is UNSTRUCTURED
0 C
.E.
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
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
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
e
ResearchProcesses
ResearchM t
labo
rate
InforProcesses
ELN
Management
Col
rmELN
Support - Share
stry
y tics
Che
mi
Bio
logy
Ana
lyt
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
p g y ,
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
http / https
Oracle 8i/9i with
DS Accord Chemistry Cartridge
J2EE
AP
P. S
Session ManagerKalabieRequest Dispatcher
SQ
L
PL/S
QL
Services Plugi
Core ServiceseRecords Manager Notifier
Accord SDK
SD
K Java
SD
K N
ati
KalabieSchema
KalabieAccordSchema
N
O
H
O
N
O
H
ON
O
O
O
NH
O
y gSER
VE
R
D t A L
inseRecords Manager Notifier
IP Manager Parameter Handler
R&D IS Connectors
Business Services
Workflow Engine
a Librairies
ive Librairies
Accord SysSchema
Data Access Layer
JDBC
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
Wrap-up E-Seminar Questions
Thank you for attending Agilent e-Seminars. y g gOur e-Seminar schedule is expanding every
week. Please check our website frequently at:week. Please check our website frequently at:
www.agilent.com/chem/education
Or register for St t
to receive regular updates
Stay currentwith e-notes
g p