ACD/Labs and IDBS: Analytical Data Alive and
Kicking!
Ryan Sasaki & Paul Denny-Gouldson
IDBS Connect 2015, Philadelphia, PA
ELN Archive LIMSSDMS ServersInstrument
Computers
Search
EmailWord
DocumentsReports Spreadsheets Raw Data
Processed Data
PDFs Images
Impurity, metabolite, degradant, leachable,
contaminant
How Easy is it to Do This?
API
Is your Data Dead or Alive?
Dead Data
Cons
• Searched?
• Re-purposed?
• Re-used?
• Re-Analyzed?
Risks
• Data Quality
• IP Protection
• Knowledge Management
Pros
• Small
• Easy to Send
• Universal
Peak Search
Spectral Similarity Search
Structure/Sub-Structure Search
Metadata Search
Analyze
Interpret
Re-Process
‘Live’ Data
‘Live’ Data
One-and-Done Leads to Missed
Data-Mining Opportunities
Report
Process
Analyze
Interpret
Search?
Re-Use?
Re-Process?
Re-Purpose? DEAD DATA
One-and Done
Data Archive
One-and-Done Leads to Missed
Data-Mining Opportunities
Report
• Multiple Software Systems
• Incompatible Formats• Dead Data
Today’s Analytical Informatics Ecosystem
Raw Data Processed Data
A Universal ‘Live’ Data Language Based on Industry
Partnerships
Externalization + Dead Data = Lost Knowledge
Big Pharma
CRO1
CRO3
CRO2
CRO5
Spin-
out
CRO4
Knowledge
Knowledge
Knowledge
Knowledge
KnowledgeKnowledge
Knowledge
Knowledge
Yesterday Today
The De-Evolution of Informatics1
Sponsor
Company
1M.E. Elliot, Scientific Computing October 2012.
CMO/Lab 1
CRO/Lab 2
CMO/Lab 3
Analytical Knowledge Management
Automated Data Handling
Processed
Data
Raw
Data
Subset of Domain Specific
Data
Client App, Instrument
Vendor Software
Data ArchiveACD/Labs
Automated
Solutions
ACD/Labs
Automation
ID and Characterization Workflows:
• Impurity & Degradants
• Metabolites
• Extractables and Leachables
• Salts and Polymorphs
Regulatory and GxP Requirement
Spectrus Integration
Subset of Domain Specific
Data
ACD/Labs
Automated
Solutions
ACD/Labs
Automation
ACD/Labs
APIs, Web Services,
Widgets
In-house or 3rd Party Application Front-
EndLIMS
SDMS
ELN
IDBS
Experiment ID
Network Storage
ACD/Labs Thick Clients
Submit
Analytical Request
O
O
O
+ O
O
O
ACD/Labs Automation
ACD/Labs Thin Clients
ACD/Labs Widgets
The ACD/Labs and IDBS Joint Vision
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IDBS EWB Web
Active Integration
ACD/Spectrus and IDBS EWB Integration
HTML5 Widget
Access to Data in SpectrusDB
Access to Functions from SpectrusDBvia API and Web Services
‘Live’ Data Interactions
ACD/Spectrus and IDBS EWB Integration
The ACD/Labs and IDBS Partnership:
Help Us Help You
• Architectural Considerations
• Regulatory Considerations
• Data Reconciliation, Provenance and Redundancy