Presented at the Global Pharma R&D Informatics Congress. To find out more, visit: www.global-engage.com Analytical data is at the heart of pharmaceutical research, yet many organisations struggle with the variety of different formats, instrument vendors, and search and retrieval of data. In this presentation, Hans de Bie from ACD/Labs discusses automated capture, exchange formats, integrity, and next generation management systems.

1. Addressing the challenges of Analytical
Data Management in R&D
Hans de Bie
Senior Director Solution Delivery
ACD/Labs

2. Topics to be covered..
• Importance of analytical data
• From assumed trivial to extremely critical
• The struggle of handling analytical data
• Formats, instrument vendors and accessibility
• Organizations looking for solutions
• Cloud, automation, data integrity and externalization
• Future
• Automated data capture, data integrity control and data
exchange enabling leading to a analytical data source
available for datamining and project decisions
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3. * Information sources: Spectroscopy magazine, Pittcon 2015, www.acdlabs.com
Survey respondents: Scientists–62 %; Managers, Directors, Execs–26 %; IT & other–12 %
Analytical Data Management Global Trends
ACD/Labs Survey in 2015*

4. * Information sources: Spectroscopy magazine, Pittcon 2015, www.acdlabs.com Survey respondents: Scientists–62 %; Managers, Directors, Execs–26 %; IT & other–12 %
Analytical Data Management Global Trends
ACD/Labs Survey in 2015*

5. Analytical Data Management Global Trends
ACD/Labs Survey in 2015*
* Information sources: Spectroscopy magazine, Pittcon 2015, www.acdlabs.com
Survey respondents: Scientists–62 %; Managers, Directors, Execs–26 %; IT & other–12 %

6. Molecular Characterization on Paper
Forced Degradation
Servers
Instrument
Computers
60 Pages
Certificate of Analysis
ELN
LIMS
1 Page Archive

7. Challenges of Paper-Driven Decisions
• How to Manage Analytical Data
that supports your
characterization experiments in
your systems?
• How much “human effort” do you
spend preparing reports?
• Can you search results across
experiments?
6/8/17
Advanced Chemistry Development, Inc. (ACD/Labs)
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Forced Degradation
60 Pages
Certificate of Analysis
1 Page
ELN
LIMS
Servers
Instrument
Computers
Archive
*Paper Based “What-If?” Scenarios Can Affect Creative Decision Making

8. The Challenge is even Greater with Introduction of QbD
Quality by Design
Impact on Process Development

9. Analytical
Data
Informatics
Systems
Reports
Too much human effort is spent on transcription and data transfer

10. Collecting data from a great variety of instruments
✓ Complete Access to Live Analytical Data Management
✓ Allows “Project Enabled Views” Across all Analytical Disciplines
✓ Better Access, Better Regulatory Support, Better Efficiency

11. Where to store Live Analytical Data ?
Internally and for Regulatory Agencies …
• Growing Importance of Analytical Data Management
• “Live Analytical Data” to create “Project-Enabled” Decision Management
?

12. ACD/Labs
Spectrus
Platform for
Automated
Processing
✓ Complete Access to Live Analytical Data Management via Spectrus
✓ Allows “Project Enabled Views” Across all Analytical Disciplines
✓ Better Access, Better Regulatory Support, Better Efficiency
▪ Currently Working on GxP Enablement and 21 CFR Part 11 Requirements
*.ADF
ACD/Spectrus Enterprise Solutions Includes Core

13. What’s New: Having Access to Live Analytical Data
Internally and for Regulatory Agencies …
• Growing Importance of 5th pillar of Analytical Data Management
• ACD/Labs will integrate “Live Analytical Data” to create “Project-Enabled”
Decision Management
Spectrus Enterprise
Platform
Database System

14. Analytical Knowledge Management
Archiving data
Automated Molecular Characterization
Analytical Data Handling & Knowledge Management
Processed
Data
Raw
Data
Subset of
Domain Specific
Data
Client App, Vendor
Software, Spectrus App
Data
ArchiveACD/Labs
Automated
Solutions
ACD/Labs
Automation
Domain Specific Knowledge Generation
• Structure elucidation
• NMR
• Purity Check
• Small molecule QC at cmpd
registration
• QC for Compound Management
• Chromatography method prediction –
chiral and achiral
• Meta-analyses for instrument
management
• Metabolite ID
ACD/Spectrus Clients
Thick Thin

15. ACD/Labs Core Competencies
Digital Molecular Structure
Representation
Molecular Prediction
Comprehensive Analytical Data
Processing
•Data to Information
Comprehensive Analytical
Interpretation & Analysis
• Information to Knowledge
Integration (instruments, robots,
systems)
Automation
KNOWLEDGE Management
Decision Support
•Knowledge to Decision
Providing the broadest integration of
analytical instrument data possible in
a single, easy to deploy platform*
* Supporting open and emerging formats e.g. JCAMP, ASCII, AnIML, ADF

16. New Products – Live Data Serving the Team
Software solution for
efficient, comprehensive
metabolite identification
Software for efficient,
comprehensive management
of impurity data

17. MetaSense: Metabolite Identification
Kinetic/Stability
Plot
Biotransformation
map
BPC and
XIC
Summary TableProject Navigator

18. MetaSense: Reporting
Report directly to PDF, Word,
export metabolites table to
Excel
• Report biotransformation
maps
• Associated spectra tables

19. Luminata
From Instrument Data to Control Summaries with One System

20. Luminata: Impurity Maps to Establish CQAs
Chemical Component Categories
• Intended Conversion
• Carryover
• Unintended Conversion
CQA:
• Measure Intended Conversion
• Assess Carryover Risk
• Assess Risk of Presence of
Unintended Conversion
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21. Luminata: Track Impurities across Stages and Batches
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22. Analytical Data Management Global Trends
(ACD/Labs Survey in 2015*)

23. What’s New: ACD/Labs’ Externalization Platform
Customer Case Study: Biogen

24. Summary
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• Individual solutions build on one foundations
• Collect data centrally but use it in context
• Examples
• Externalization
• Metabolism
• Impurities, degradations
• Future data mining on standard repository of analytical
data

25. Presented at the Global Pharma R&D
Informatics Congress.
To find out more, visit:
www.global-engage.com
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