Addressing the Unique Challenges of Analytical Data ...

An E�ective Analytical Work�ow Decision-support dashboard for performance indicator assessment

Experimental planning & master data

Comprehensive summaries and views of experimental studies with direct connections to interpreted data

Conduct processes and acquire data from instruments

Collect and relate analytical results and chemical data

Data interpretation and comprehensive material characterization

IntroductionE�ective analytical data management brings unique challenges that are not easily addressed by the majority

of scienti�c informatics technologies commonly in use in R&D (ELN, LIMS, CDS, Raw data archives, etc.). The

large variety of analytical data generated through a product’s R&D lifecycle is driving a growing acceptance

of the need for the homogenization of spectroscopic and chromatographic data. Furthermore, while data

abstraction—a result of digitization of analytical data to text, numbers, and images—serves a purpose, it

also brings limitations since important details, knowledge, and contextual information can be lost.

Here we present technological considerations for enhancing existing informatics stacks in ways that enrich

decision-making information and provide live data access.

R&D processes that require multiple pieces of analytical data for material characterization include

metabolite identi�cation and impurity management for the purpose of building control strategies. Products

on the ACD/Spectrus Platform (designed to manage analytical data) addressing these R&D processes are

used to illustrate the handling of a variety of analytical, and related, contextual data (Luminata™—impurity

data management; MetaSense®—e�cient, comprehensive metabolite identi�cation).

Experimental DesignA detailed experimental plan, in advance of

conducting experiments, ensures that

acquired data have a clearly prescribed

relationship to their chemical context to

facilitate subsequent data assembly and

analysis.

The selection of process factors and

accessibility of relevant master data are

necessary to initiate an experimental study

with master data typically including all

available materials, equipment, and methods.

Graham A. McGibbon and Sanjivanjit K. BhalAdvanced Chemistry Development, Inc. (ACD/Labs), 8 King Street East, Suite 107, Toronto, ON, M5C 1B5, Canada

ExecuteExecution of analytical experiments, from

various techniques and instruments, enable

the appropriate information to be acquired for

molecular identi�cation and characterization.

Process, interpret, analyze, and review all the

analytical data in a uni�ed, chemically

intelligent environment. NMR, LC/MS, GC/MS,

chromatographic method development and

optimization, IR, Raman, and other analytical

data (e.g. XRPD, thermal) regardless of

instrument vendor on the ACD/Spectrus

Platform.

AnalyzeRetain chemical intelligence by capturing

interpretations and connecting structural

moieties with spectral elements.

Advanced search capabilities allow scientists

to analyze analytical data, chemical structures,

and meta data; reducing the amount of time

required to identify impurities and

metabolites.

AssembleAssembly of live spectroscopic and

chromatographic data in chemical context

creates connections across experiments.

Relating interpretations a�ords

comprehensive material characterization

through identi�cations and assessment of

amounts of substances.

Luminata organizes analytical data with

chemical reactions from process development

batches. Impurity information is connected

across stages and analyses so that control

strategies can be evaluated. Luminata

supports a Quality by Design (QbD) approach

in accordance with various industry practices

and regulatory requirements.

MetaSense helps avoid tedious, error-prone

reporting by automatically generating

biotransformation maps and study reports. It

relates parent substances, metabolites, and

interpreted chromatographic and

spectroscopic data across time points, species,

and studies.

Enrich your IT Stack with Live Analytical DataIntegration of ACD/Spectrus with existing informatics infrastructure (ELN, LIMS, CDS,

in-house databases, etc.) and analytical instruments—via API and Web Services—enables

the following capabilities:

• Analytical data collection from all major instrument vendors (automated if desired)

• File handling—process, analyze, move, copy, delete, import, export, rename, and more

• Storage of live assembled analytical and chemical data in a central knowledgebase

• Chemically intelligent search and visualization to produce new insights

• Easy, comprehensive reporting

• Execution of series of tasks

PresentInterfaces provide visibility into the evolution

of materials throughout reaction processes

and transformations.

Spectrus enables presentation of all relevant

analytical and chemical information in a single

interface for streamlined data review and

template-based error-free reporting.

Assembled data, presented in customizable

views thick or thin clients for search and

review, empower users to view contextual

information most relevant to their work.

Luminata o�ers batch summary reports and

MetaSense provides study reports with all

relevant chromatographic, spectral and

structural information and kinetic plots. These

deliver unprecedented capabilities for

visualization, reporting, collaboration, and a

route from data to decision.

DecideTo determine if materials and processes are

acceptable the Spectrus Platform provides

assembled, interpreted analytical and

chemical information.

Fresh insights may also be gleaned from

existing data in the live data loop so that

legacy knowledge may be mined for answers

to concerns and new questions. This supports

e�cient and e�ective decision-making.

MetaSense provides perspective on risks

associated with metabolite substructures.

Luminata assists development organizations

in their e�orts to characterize and control

materials and substances through their

lifecycle.

Addressing the Unique Challenges of Analytical Data Management in the Modern R&D Environment

Visit ACD/Labs at Booth 423

@ACDLabs

info@acdlabs.com

US/Canada 1 800 304 3988

Europe +44 (0) 1344 668 030

www.acdlabs.com

Informatics Systems

Documents Instrument Data

Live Data Loop

Analyze

ExecuteAssem

ble

Decide

Des

ign Present

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Automation option

?

SM 3

Stage 0Starting Materials

Stage 1 Stage 2 Stage 3 Stage 4

Stage 3Starting Material

IM 1 IM 2 ACD1253 ACD1253

SM 2

IM 1

IM 2 IM 2

SM 1

Imp 1Dimer

Imp 2Cyclised derivative

THF

Imp 3N-methyl

Imp 4SM1 Dimer

Alanine

Imp 9Difluoro

Imp 11Uradine

Imp 13IM1 Isomer

Imp 15Dichloro

Imp 31IM2 Isomer

Imp 32Dimethyl

Imp 22IM 1 Dimer

Imp 8Monochloro

Imp 48Hydroxy

Imp 8Dichloro

Imp 16Trichloro

Imp 8Monchloro

Imp 48Hydroxy

SM 3

SM 2