migration to spectrus architecture database
TRANSCRIPT
Migration to Spectrus Architecture/Database
ACD/Labs Informatics and Knowledge Management Symposium 2011
Hotel du Parc, Obernai
Hans de BieDirector of Informatics Solutions and ServicesDirector of Informatics Solutions and Services
June 16th 2011
ACD/SpectrusACD/Spectrus
• ACD/Spectrus can be imagined in 3 parts:• ACD/Spectrus can be imagined in 3 parts:◦ ACD/Spectrus Processor
–Designed for Synthetic ChemistsDesigned for Synthetic Chemists–Portal to Spectrus DB (& beyond)
◦ ACD/Spectrus Workbooks–Designed for Analytical Experts–Portal to Spectrus DB with ability to add data
◦ ACD/Spectrus DB–Chemical & Analytical Knowledgebase
ACD/Spectrus DBACD/Spectrus DB
• Joining of ChemFolder DB (CFE) and g ( )SpecManager DB (SpecDB) into a single Spectrus DB
• Choice of DB platforms and architecture
• Storage of Project information inside the database
• Seamless integration in ACD/Labs environment and with other applicationspp
Enterprise to Integration
Compound LibraryQC
Metabolite IDChiral/AchiralScreening
Chromatography Method
Development
Impurities and
Degradants
Automation
p g
SpectrusDBView/process
live data
Compound Registry
Auto‐Populate:Names
W bS iPhyschemADMET
WebServices
WebServices
APISearch by(sub)structure
tUpdated report/pdf
Internal Webpage/ Dashboard
APIspectrum
by Function
Where are we now?Where are we now?
SpecDB Client d9
Updated ChemFolder f Client .nd9ChemFolder
Client.cfe
ChemFolder Enterprise
SServer
Search and Update
SpecDB Oracle scheme
CFE Oracle scheme
Where do we want to go ? Where do we want to go ? ACD/Spectrus Databasing
Client Tier Desktop Applications
Spectrus Client Local
Applications and Services Tier
ClientDB’s
Spectrus Enterprise
Server
Database Tier
Spectrus DB Oracle schemeOracle scheme
Why do we need thisWhy do we need this
• Complex data relationships betweenComplex data relationships between◦ StructuresR ti
O O
◦ Reactions◦ Chromatograms
+ O
O
O
O
Retention Time (min11.511.010.510.09.59.08.58.07.57.06.56.05.55.04.54.03.53.02.52.01.51.00.50
0.00
4.41
3.88
3.81
3.252.8
0.00
◦ Spectra ◦ Meta data
Chemical Shift (ppm)11 10 9 8 7 6 5 4 3 2 1
Nor
mal
ized
Inte
nsity
6.60
(11,
10)
3.37
(8,3
)
3.05
(7,4
)
1.99
(6,5
)
1.33
(6,5
)
Meta data
Complex Data RelationshipsComplex Data Relationships
Spectrus Data Management: E l 1Example 1
Peak 1Peak 1ChromatogramChromatogram 1H NMR1H NMRgg
13C NMR13C NMR
Structure 1Structure 1 Supplier 1Supplier 1 Package 1Package 1
Peak 2Peak 2
Supplier 2Supplier 2 Package 2Package 2
Peak 3Peak 3
Last EUM: 2010
2011
File TreeChromatographicPeak Table
ChromatogramChromatographicUser DataUser Data
Structure NMR Peak Table
NMR
Structure
Supplier NMR User DatappInformation
But also for other workflowsBut also for other workflows
• ELN type workflowsELN type workflows◦ as ELN applications
i t ti ith i ti ELN◦ as integration with an existing ELN• Biotransformations◦ DMPK◦ impuritiesimpurities
Current version 12Current version 12
SpecDB Client d9
Updated ChemFolder f Client .nd9ChemFolder
Client.cfe
ChemFolder Enterprise
SServer
Search and Update
SpecDB Oracle scheme
CFE Oracle scheme
Migration PathMigration PathClient Tier Desktop Applications
Updated Updated ChemFolder
ClientLocal DB
Applications and Services Tier
ChemFolder Enterprise
Database Tier
Enterprise Server Server side
scripting
Database Tier
SpecDB Oracle scheme
CFE Oracle scheme
SpecDB Oracle scheme schemescheme scheme
Migration PathMigration PathClient Tier Desktop Applications
Updated Updated ChemFolder
ClientLocal DB
Applications and Services Tier
ChemFolder Enterprise
Database Tier
Enterprise Server
Database Tier
Spectrus DB Oracle schemeOracle scheme
ACD/Spectrus DatabasingACD/Spectrus DatabasingClient Tier Desktop Applications
Spectrus Client
Local DB’s
Applications and Services Tier
Spectrus Enterprise
Database Tier
pServer
Database Tier
Spectrus DB Oracle scheme
TimeframeTimeframe
• Spectrus DB available early 2012Spectrus DB available early 2012• Migration scripts to be delivered with
releaserelease• Standard for customer previously
i S DB lusing SpecDB only• Customization might be required for
users of CFE and SpecDB• Professional Services group can helpg p p
ACD/Spectrus DatabasingACD/Spectrus DatabasingClient Tier Desktop Applications
Spectrus Client
Web Librarian Local DB’s
Applications and Services Tier
Spectrus Enterprise
Automation Server
Web Application Server
Database Tier
pServerWLWS
Database Tier
Oracle DB’sWorkflowManager DB
Spectrus DB Oracle scheme
Manager DB
ConclusionsConclusions
New Spectrus DB: New Spectrus DB: • will support Processor and Workbooks
ill id D l t biliti • will provide Development capabilities via API and WebServices
• will open integration possibilities with ELN, LIMS, registration systems
• will provide scripts/tools for conversion of CFE and SpecDB datap