addressing the unique challenges of analytical data
TRANSCRIPT
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
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
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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