sdms project proposal - perkinelmer · ripac roche integrated process analytical & chemical...
TRANSCRIPT
RiPAC Roche integrated Process Analytical & Chemical Data
Jean-Michel Adam1, Yaniv Cohen1 F. Hoffmann-La Roche AG 1Roche Pharma Research & Early Development - Roche Innovation Center Basel 2Roche Pharma Technical Operations IT, Basel
The Round Bottom Flask Has Evolved …
SM
Enolate
Enol triflate
Roche Lab 1965 Roche Historical Archives
Roche Lab 1930 Roche Historical Archives
Flow reactor
In-line FTIR
Automated reactors
We are Good at Generating Data …
Reaction Temperature/Heat Release Profile
NMR HPLC/GC LC/GC-MS
Process description (reagents, amounts, solvent, ….)
In-line analytics (PAT)
Yield / Quality / Impurity profile
Generate
Interpret
Design
Kinetic profiles
… At Storing/Searching within Single Data
Sources for (Single) Experiments … LIMS / ECM
Service and Open Access
NMR, HPLC, GC/LC-MS
X-Ray’s, ….
GMP compliant LIMS
(PTDA)
Lab GC/HPLC’s
Automated Lab Reactors
(T°, actions, sampling times, …)
PAT Tools (in-line FTIR, FBRM, ..)
Pdf’s
or LIMS ID
Outsourced analytics Pdf’s
… But not as Good at Combining Them over a Series of Reactions
pCMC Analytical Lab
DT Analytical Lab
(Optical rotations)
Key Objective: Knowledge Generation
Data
Information
Knowledge
(& Wisdom*)
Rapid generation of data
D2I & D2K
* See DIKW Pyramid
I/O & Tasks Landscape
What do you want to do/see/Correlate?
Route
Scouting
Screenings
Optimization
PAR
Robustness tests Regulatory
Data
Temp
Reagents
Dosing times Reaction times
Hold times Equiv.
Concentration
Yield
Purity Impurity control/tracing
PSD Polymorphs
Residual solvents
Stirring rate
SM/reagent quality
Lot tracing
Analy
tical m
eth
ods
Data
Acqu
isitio
n S
yste
ms
Heat release
Melting enthalpy
Navigate Correlate “Publish”
Scale-up
Produce
“Verify”
Inputs
Outputs
Equipment
Kinetics
“Current” Situation: Simple Example
Chromatographic data
Automated Reactor Reports
Manual
Copy/Paste
Excel Tables
manipulations
Integrated Process, Analytical & Chemical Data
Chemical Data Process Data From
Automated Reactors Analytical Data
Scripting Tool
+ +
From Rapid Peak Tagging to Kinetics
Retrieve the official peak naming found in the HPLC data
or
Use of the Spotfire tagging functionality
…. and that’s it!
Kinetic profiles from different
reactions are aligned using a T0
feature (data comes from automated
lab reactor output).
Current Data Workflow: 2 Approaches
Web Panel
User’s Input
Chrom.
ALR
cELN
Launch Script Search
Extract Retrieve
Update
Tables …
User
Input Pipeline Pilot
MIS
JBOSS EDS
Virtualized DB
Chemically aware
SDMS
For data upload /
reprocessing
Information Link
Chemical Development Data Aggregation
pCMC Data Aggregation
Business Intelligence Tools (Custom applications)
Presentation
Layer
Business
Layer
Integration
Layer
Data
sources
Da
ta V
irtu
aliza
tio
n
Ente
rpri
se Info
rmation Inte
gra
tion P
latf
orm
LIMS (GMP) XML cELN SAP
Chemical Development
MIS Core - Layers Concept Yaniv Cohen
Next Steps
Deploy a chemically aware SDMS
Adapt the workflows and data aggregation/visualization tools
Provide additional/specific visualization interfaces
Connect to further data sources
Deploy beyond the early adopters
Acknowledgements
• My Great Support Team!
–Torsten Schindler: Pipeline Pilot Specialist
–Brian Jones: Spotfire & cELN Team
–Peter Hilty: Pipeline Pilot Administration & cELN Team
–Christian Blumenroehr: Spotfire Team
–André Thiele: Lab IT
• Discngine: Eric Leroux
• Mettler-Toledo Software: Beat Dietrich
• Chemical Development IT: Yaniv Cohen
• Chemical Development: Andreas Schuster(API), Robert Dilschneider
(Analytics), Stephan Lauper (Supply)