©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

Sprechen Sie

Deutsch?

¿Habla Español?

Shimadzu FTIR

00I0I0I00I0I000I0I0II0I0I0I00I00III0I00I00I0

Varian - CaryUV

Data RetrievalData Capture Data Re-use Publishing

©2011 Waters Corporation 5

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

©2011 Waters Corporation 9

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

©2011 Waters Corporation 11

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

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Mass SpectrometryData RetrievalData Capture Data Re-use Publishing

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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

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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

©2011 Waters Corporation 24

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

©2011 Waters Corporation 26

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

©2011 Waters Corporation 28

Data Export/Re-use

Data Consumers

Data Sources

NuGenesis SDMS

Data RetrievalData Capture Data Re-use Publishing

©2011 Waters Corporation 29

Publishing and ELN Functionality

Data RetrievalData Capture Data Re-use Publishing

©2011 Waters Corporation 30

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

©2011 Waters Corporation 32

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:

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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

©2011 Waters Corporation 36

Integration

SDMS Vision Publisher

Data RetrievalData Capture Data Re-use Publishing

©2011 Waters Corporation 37

Combined Platform for Instrument Interfacing

Data RetrievalData Capture Data Re-use Publishing

©2011 Waters Corporation 38

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