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