An Effective Analytical Workflow 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 Introduction Effective analytical data management brings unique challenges that are not easily addressed by the majority of scientific 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 identification 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®—efficient, comprehensive metabolite identification). Experimental Design A 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. Bhal Advanced Chemistry Development, Inc. (ACD/Labs), 8 King Street East, Suite 107, Toronto, ON, M5C 1B5, Canada Execute Execution of analytical experiments, from various techniques and instruments, enable the appropriate information to be acquired for molecular identification and characterization. Process, interpret, analyze, and review all the analytical data in a unified, 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. Analyze Retain 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. Assemble Assembly of live spectroscopic and chromatographic data in chemical context creates connections across experiments. Relating interpretations affords comprehensive material characterization through identifications 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 Data Integration 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 Present Interfaces 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 offers 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. Decide To 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 efficient and effective decision-making. MetaSense provides perspective on risks associated with metabolite substructures. Luminata assists development organizations in their efforts 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 [email protected] US/Canada 1 800 304 3988 Europe +44 (0) 1344 668 030 www.acdlabs.com Informatics Systems Documents Instrument Data Live Data Loop A n a l y z e E x e c u t e A s s e m b l e D e c i d e D e s i g n P r e s e n t 101010101111010001010101010101010010101010101010101010 010101010101010101010101010101101010101010010101010101 101010101001010101010101010110101010110101011001010110 010101010101010101001101011101010101010101010101010100 010010101010101010101010101010101010101010101010101010 010101010001010101011011011010101001010010011010101101 101010100101001010101010101010101010110101011010110101 Automation option ? SM 3 Stage 0 Starting Materials Stage 1 Stage 2 Stage 3 Stage 4 Stage 3 Starting Material IM 1 IM 2 ACD1253 ACD1253 SM 2 IM 1 IM 2 IM 2 SM 1 Imp 1 Dimer Imp 2 Cyclised derivative THF Imp 3 N-methyl Imp 4 SM1 Dimer Alanine Imp 9 Difluoro Imp 11 Uradine Imp 13 IM1 Isomer Imp 15 Dichloro Imp 31 IM2 Isomer Imp 32 Dimethyl Imp 22 IM 1 Dimer Imp 8 Monochloro Imp 48 Hydroxy Imp 8 Dichloro Imp 16 Trichloro Imp 8 Monchloro Imp 48 Hydroxy SM 3 SM 2
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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
10101010101010101011101000101010101010011000101010101010101010101111010001010101010101010010101010101010101010101010101010101010101010101010110101010101001010101010101010101010010101010101010101101010101101010110010101101010101010101010101001101011101010101010101010101010100101001010101010101010101010101010101010101010101010101010101010100010101010110110110101010010100100110101011010101010100101001010101010101010101010110101011010110101
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
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