Analytical Data Management - Waters Corporation...Analytical Data Management Waters NuGenesis SDMS...
Transcript of Analytical Data Management - Waters Corporation...Analytical Data Management Waters NuGenesis SDMS...
©2011 Waters Corporation
Analytical Data Management
Waters NuGenesis SDMS
Anders Janesten, Sweden
©2011 Waters Corporation 2
Requirements
automatic capture — easy retrieval
Retrieval
InstrumentsUsers
Capture
©2011 Waters Corporation 3
Data Capture
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 4
Disparate Data Sources
Agilent - HPLC
Waters - UPLC/MS
вы говорите по-русски?
Parlez-vous français?
Does anybody speak a common
language?!
Bruker - NMR MDC-FLIPR
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Deutsch?
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Shimadzu FTIR
00I0I0I00I0I000I0I0II0I0I0I00I00III0I00I00I0
Varian - CaryUV
Data RetrievalData Capture Data Re-use Publishing
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Life Cycle of Analytical Data
Instruments
Raw Data File Capture
Data System
Sampling
Report Content Print Capture
Decision
Data RetrievalData Capture Data Re-use Publishing
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Analytical Data ManagementData RetrievalData Capture Data Re-use Publishing
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Print Capture
Print ProjectPrinter
Source Process Storage
Metadata Catalogue- like Windows printer- template based
metadata extraction- interaction possible- automated PDF
generation (optional)
... ...
Data RetrievalData Capture Data Re-use Publishing
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Catalogue AutomaticallyData RetrievalData Capture Data Re-use Publishing
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Catalogue AutomaticallyData RetrievalData Capture Data Re-use Publishing
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File Capture
File ProjectAgent
Metadata Catalogue- fully automated- rule based metadataextraction for ASCII files
- metadata via formatspecific data adapter
- preprocessing and conversion possible
...
010010010010010010010010010010010010010101000100100101110100100101001001001000100100100100
Print ProjectPrinter
Source Process Capture
Metadata Catalogue- like Windows printer- template based metadata extraction
- interaction possible- automated PDFgeneration (optional)
...
Data RetrievalData Capture Data Re-use Publishing
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File Capture
C:\QC\Acquity\Purification\Lactose_50_7476.raw
Folder Lactose_50_7476.raw
_expment.inf_func001.dat_func001.idx_func002.dat_func002.idx_functns.inf_header.txt_history.inf
_inlet.inf
Files
Lactose_50_7476.dx
- Original folder
- Converted to JCAMP.dx
/files
Folder
Files
Data RetrievalData Capture Data Re-use Publishing
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Data Retrieval
Data RetrievalData Capture Data Re-use Publishing
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File Indexing
C:\QC\Acquity\Purification\Lactose_50_7476.raw
Folder Lactose_50_7476.raw
Unique IDDate/Time
Source
236F 2536 4509 …01.01.2006/18:25:47
PC2222
010010010010010010010010010010010010010101001001010010010101000100111001100100101110100100100100100101001001001001000111000100100100100100100101
.rawChannel
VialMethod
1143B04
3/116
Batch Dosage
CompoundProject
Instrument Department
747650
LactosePurification
AcquityQC
extracts system and fixed metadataplus metadata from file name and folder structureand metadata from file content via data adapter
SDMS automated capture
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 14
Browser with MetadataData RetrievalData Capture Data Re-use Publishing
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View Printed DataWithout Original Software
GelImages
HPLC
Mass SpecNMR
Data RetrievalData Capture Data Re-use Publishing
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Mass SpectrometryData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 17
Protein Chip DataData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 18
ImagesData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 19
View File DataWith Original Software
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 20
View File Data With the Analytical Data Viewer
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 21
View File Data With InSpector
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 22
Data Re-use
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 23
Data Export/Re-use
Data Consumers
Data Sources
NuGenesis SDMS
Data RetrievalData Capture Data Re-use Publishing
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Re-use Report ContentData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 25
Reusing the Data in SDMS
No transcription or cut and paste or checkingApply on printed reports with the same layoutAutomation of calculations in destination document
Subject Analyte Value
1232-S1 CQ102 13,271232-C1 CQ102 14,891232-S2 CQ102 12,721232-C2 CQ102 13,041232-S3 CQ102 13,491232-C3 CQ102 14,13
Average 13.59
Data RetrievalData Capture Data Re-use Publishing
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Table Mode Extraction
Output:HTML
XML
Tabbed text
CSV
Images
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 27
Worklist
Data Transfer LIMS
Print Data
NuGenesis SDMS
Raw Data
Instruments
Batch IDSample ID
- Batch ID- Sample ID- Worklist
- Batch ID- Sample ID- Reports- Files- …
- Results
Extraction Template
Data RetrievalData Capture Data Re-use Publishing
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Data Export/Re-use
Data Consumers
Data Sources
NuGenesis SDMS
Data RetrievalData Capture Data Re-use Publishing
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Publishing and ELN Functionality
Data RetrievalData Capture Data Re-use Publishing
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Two Major Types of Laboratory
Discovery, R&D— Free-flow— Geared towards new
scientific discoveries— Seeks to protect
intellectual property rights
Process, QC— Follows standard protocols— Geared towards routine testing— Often follows GxP such as
EPA regulations
Maze obtained from pbs.org
Test Test
?
Data RetrievalData Capture Data Re-use Publishing
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Templates
TemplateDocument
Introduction
Experiments
Results
Conclusions
IntroductionExperiments
ResultsConclusions
Data RetrievalData Capture Data Re-use Publishing
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Combine SOP and Data Entry Using Electronic SOP Forms
SOP
Data Entry
Stock No. 123456
Compound Source Exp Desired (mg) Actual (mg)
a: Diphenhydramine VMR 22-Nov-07 40 23.13
b: Pseudoepherine HCL Bayer 11-Jan-08 600 6.72
c: Dextromethorphan HBr BASF 10-Feb-08 200 24.16
Table Continued. Batch No.
a: Diphenhydramine DIP-003
b: Pseudoepherine HCL PSD-02
c: Dextromethorphan HBr Dextromethorphan Hbr39398.8115751157
Compound Source Exp Desired (mL) Actual (mL)H2O-01 Waters 10-Feb-08 50 49.98
Acceptable ( Conc (mg/mL) Total (mg)Std. A N 0.05 54.01
Balance ID No. Cal/Qual DateSrN-11679-B4 4-Nov-07
Step 2: Add 50 mL of purified WaterDextromethorphan HBr
34 Maple Street, Milford MA 01757Phone: 1-800-252-4752 Fax: 1-508-482-2004
Stock Preparation
Confidential.
Step 1: Weigh the following into a clean dry 100 mL class "A" volumetric flask.
Step 3: Add purified Water to volumetric flask bringing solvent level to 100 mL.
Note: Swirl (sonicate if necessary) to dissolve completely.
Standard Details:
Balance Details:
Data RetrievalData Capture Data Re-use Publishing
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Templates
DocumentTemplate
LIMSData
BalanceWeight
AutomatedCalculation
IntegratedBusiness
Logic
Data RetrievalData Capture Data Re-use Publishing
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Signature Workflow AutomationData RetrievalData Capture Data Re-use Publishing
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Request for Signature Sent to Manager
Weight conformity for Batch 264547 for Approval
please could you approve these weight conformity results for Batch 264547
Data RetrievalData Capture Data Re-use Publishing
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Integration
SDMS Vision Publisher
Data RetrievalData Capture Data Re-use Publishing
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Combined Platform for Instrument Interfacing
Data RetrievalData Capture Data Re-use Publishing
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Import of Test Records for Further Calculations
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 39
<CR> 9.876 uni
Serial Device Support (SDS)
Stock No. 123456
Compound Source Exp Desired (mg) Actual (mg)
a: Diphenhydramine VMR 22-Nov-07 40 23.13
b: Pseudoepherine HCL Bayer 11-Jan-08 600 6.72
c: Dextromethorphan HBr BASF 10-Feb-08 200 24.16
Table Continued. Batch No.
a: Diphenhydramine DIP-003
b: Pseudoepherine HCL PSD-02
c: Dextromethorphan HBr Dextromethorphan Hbr39398.8115751157
Compound Source Exp Desired (mL) Actual (mL)H2O-01 Waters 10-Feb-08 50 49.98
Acceptable ( Conc (mg/mL) Total (mg)Std. A N 0.05 54.01
Balance ID No. Cal/Qual DateSrN-11679-B4 4-Nov-07
Step 2: Add 50 mL of purified WaterDextromethorphan HBr
34 Maple Street, Milford MA 01757Phone: 1-800-252-4752 Fax: 1-508-482-2004
Stock Preparation
Confidential.
Step 1: Weigh the following into a clean dry 100 mL class "A" volumetric flask.
Step 3: Add purified Water to volumetric flask bringing solvent level to 100 mL.
Note: Swirl (sonicate if necessary) to dissolve completely.
Standard Details:
Balance Details:
<CR> 9.876 unit mg 09/08/2008 wli4345a tare y<CR><LF>9.876 mg
9.876
9.876 9.876 mg
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 40
Example LIMS Integration
LIMS - ERPSupervisor
Assigns TestSupervisor Performs Sample Disposition
NuGenesis SDMSAnalyst Gets Specs
and MethodAnalyst Checks Instrumentation
Analyst Prepares Sample
Analyst Sets up Tests
Analyst Performs Calculations
Analyst Compares Result against Specs
Peer Analyst Performs Test Review
Instrument Software (i.e. CDS, MS)Analyst
Runs TestAnalyst
Records Results
Data RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 41
Benefits Waters NuGenesis SDMS
Business Benefits —Easy sharing of data within scientific community—Intellectual property protection (secure and traceable)
Scientific Productivity—Easy archiving (automated)—Easy data access (via Vision web browser) —Easy data search (one single system for all)—Easy report generation with Vision Publisher—Integration with existing systems
Compliant-Ready—21 CFR Part 11, Annex 11,
and GAMP/GxP
Data RetrievalData Capture Data Re-use Publishing