c1 sdms - locate and repurpose laboratory information

C1: SDMS C1: SDMS Locate and Repurpose Laboratory Information

Ralf Ralf SchröderSchröder

Informatics Solution ConsultantInformatics Solution Consultant

©2011 Waters Corporation

Requirementsq

Retrieval Capture

InstrumentsUsers

automatic capture — easy retrieval

©2011 Waters Corporation 2

Data RetrievalData CaptureData Capture Data Re-use Publishing

Data Capture


Disparate Data Sourcesp

Waters - UPLC/MSShimadzu FTIR Varian - CaryUV


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Agilent - HPLCBruker - NMR MDC-FLIPR

Life Cycle of Analytical Data y y

Sampling


Instruments

p g

Raw Data File Capture

Data System

Report Content Report Content Print Capture


Decision

Analytical Data Managementy gData RetrievalData CaptureData Capture Data Re-use Publishing


Print Capturep

Source Process Storage


Print ProjectPrinter

Metadata Catalogue- like Windows printer- template based

metadata extraction- interaction possible- automated PDF

generation (optional)

... ...



Catalogue Automaticallyg yData RetrievalData CaptureData Capture Data Re-use Publishing


File Capturep

Source Process Capture


Print ProjectPrinter

Metadata Catalogue- like Windows printer- template based metadata extraction

- interaction possible- automated PDFgeneration (optional)

...

File ProjectAgent010010010010010010010010010010010010010010010010010010010010


Metadata Catalogue- fully automated- rule based metadataextraction for ASCII files

- metadata via formatspecific data adapter

...

010010010010010010010010010010010010010010010010010010010010010010010101000010010010101000100100101110100100100101110100100101001001001100101001001001000100100100100000100100100100

010010010010010010010010010010010010010010010010010010010010010010010101000010010010101000100100101110100100100101110100100101001001001100101001001001000100100100100000100100100100


specific data adapter- preprocessing and

conversion possible

File Capturep

- Original folder/files


Folder Lactose_50_7476.raw

L t 50 7476 d

g

- Converted to JCAMP.dx

/

Folder

_expment.inffunc001 dat

Files

Lactose_50_7476.dx

Files

C:\QC\Acquity\Purification\Lactose_50_7476.raw

_func001.dat_func001.idx_func002.dat_func002.idx_functns.inf

h d t t_header.txt_history.inf

_inlet.inf


Data RetrievalData RetrievalData Capture Data Re-use Publishing

Data Retrieval


File Indexingg

extracts system and fixed metadatal t d t f fil d f ld t t

SDMS automated capture


plus metadata from file name and folder structureand metadata from file content via data adapter

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

010010010010010010010010010010010010010010010010

Batch Dosage

CompoundP oject

747650

LactosePurification 010010010010010010010010010010010010010010010010

010010010010010101001001010010010010010101001001010010010101000100111001010010010101000100111001100100101110100100100100100100101110100100100100100101001001001001000111100101001001001001000111000100100100100100100101000100100100100100100101

Channel 1143

ProjectInstrument Department

Purification Acquity

QC


.raw VialMethod

B043/116

Browser with MetadataData RetrievalData RetrievalData Capture Data Re-use Publishing


View Printed DataWithout Original Software g


HPLC

Mass SpecNMR

GelImages


Mass Spectrometryp yData RetrievalData RetrievalData Capture Data Re-use Publishing


Protein Chip DatapData RetrievalData RetrievalData Capture Data Re-use Publishing


ImagesgData RetrievalData RetrievalData Capture Data Re-use Publishing


View File DataWith Original Softwareg



View File Data With the Analytical Data Viewery



View File Data With InSpectorp



Data RetrievalData Capture Data ReData Re--useuse Publishing

Data Re-use


Data Export/Re-usep /

Data SourcesData Sources


NuGenesis SDMSNuGenesis SDMS


Data ConsumersData Consumers

Re-use Report ContentpData RetrievalData Capture Data ReData Re--useuse Publishing


Re-using Data in SDMSg

No transcription or cut and paste or checking

Apply on printed reports with the same layout


Apply on printed reports with the same layout

Automation of calculations in destination documentQuantify Sample Report MassLynx 4.1

Dataset: C:\Daten\2006_003.PRO\intervetapciFges.qldSignature: Not signed

Page 16 of 20Quantify Sample Report MassLynx 4.1

Dataset: C:\Daten\2006_003.PRO\intervetapciFges.qldSignature: Not signed

Page 16 of 20

Quantify Sample Report MassLynx 4 1 Page 16 of 20Quantify Sample Report MassLynx 4 1 Page 16 of 20

Quantify Sample Report MassLynx 4.1

Dataset: C:\Daten\2006_003.PRO\intervetapciFges.qldSignature: Not signedLast Altered: Monday, March 13, 2006 18:38:30 Eastern Standard TimePrinted: At Monday, March 13, 2006 18:39:07 Eastern Standard Time

By WATERS-62X73KYU\Micromass (Mass Spectrometer Instrument)

Name: intervetapci060309055, Date: 10-Mar-2006, Time: 02:52:52, ID: , Description: F 5000

PMT

100

F1:MRM of 3 channels,AP+734.55 > 174.1

3.217e+006PMT1.62





PMT

100


3.217e+006PMT1.62

Page 16 of 20

Subject Analyte Value

Last Altered: Monday, March 13, 2006 18:38:30 Eastern Standard TimePrinted: At Monday, March 13, 2006 18:39:07 Eastern Standard Time



PMT

min2.00 4.00

%

0

100


3.217e+006PMT1.62

242364.912.42e5

Last Altered: Monday, March 13, 2006 18:38:30 Eastern Standard TimePrinted: At Monday, March 13, 2006 18:39:07 Eastern Standard Time



PMT

min2.00 4.00

%

0

100


3.217e+006PMT1.62

242364.912.42e5





PMT

%

100


3.217e+006PMT1.62

242364.912.42e5





PMT

%

100


3.217e+006PMT1.62

242364.912.42e5

Page 16 of 20





PMT

100


3.217e+006PMT1.62





PMT

100


3.217e+006PMT1.62

Page 16 of 20





PMT





PMT

Page 16 of 20







Page 16 of 20

min2.00 4.00

%

0

242364.912.42e5

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34

Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril

ISTD

100


2.506e+0040.32ISTD

PMT

100


1.042e+0050.32

min2.00 4.00

%

0

242364.912.42e5

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD

100


2.506e+0040.32ISTD

PMT

100


1.042e+0050.32

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

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD

min2 00 4 00

%

0

100


2.506e+0040.32ISTD1.62

935.589.36e2

PMT

min2 00 4 00

%

0

100


1.042e+0050.32

PMT1.62

3626.743.63e3

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD

min2 00 4 00

%

0

100


2.506e+0040.32ISTD1.62

935.589.36e2

PMT

min2 00 4 00

%

0

100


1.042e+0050.32

PMT1.62

3626.743.63e3

min2.00 4.00

0

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD

%

100


2.506e+0040.32ISTD1.62

935.589.36e2

PMT

%

100


1.042e+0050.32

PMT1.62

3626.743.63e3

min2.00 4.00

0

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD

%

100


2.506e+0040.32ISTD1.62

935.589.36e2

PMT

%

100


1.042e+0050.32

PMT1.62

3626.743.63e3

min2.00 4.00

%

0

242364.912.42e5

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD

100


2.506e+0040.32ISTD

PMT

100


1.042e+0050.32

min2.00 4.00

%

0

242364.912.42e5

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD

100


2.506e+0040.32ISTD

PMT

100


1.042e+0050.32

min2.00 4.00

%

0

100


3.217e+006PMT1.62

242364.912.42e5

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD PMT

min2.00 4.00

%

0

100


3.217e+006PMT1.62

242364.912.42e5

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


ISTD PMT


PMT

min2.00 4.00

%

0

100


3.217e+006PMT1.62

242364.912.42e5

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34


PMT

min2.00 4.00

%

0

100


3.217e+006PMT1.62

242364.912.42e5

12

#12

NameISTDPMT

RT1.621.62

Area329714

2022242

Sec.Area

242365

Response329713.625

6.133

Detecti...bbbb

ng/g1

4739

%Dev16.3-5.2

Ion Ratio

8.34

min2.00 4.00

%

0

100 ISTD1.62

935.589.36e2

min2.00 4.00

%

0

100PMT1.62

3626.743.63e3

PMT

i

%

0

100


1.361e+0040.32

PMT1.62

437.764.38e2

min2.00 4.00

%

0

100 ISTD1.62

935.589.36e2

min2.00 4.00

%

0

100PMT1.62

3626.743.63e3

PMT

i

%

0

100


1.361e+0040.32

PMT1.62

437.764.38e2

1232 C3 CQ102 14,132.00 4.00 2.00 4.00

PMT

min2.00 4.00

%

0

100


1.361e+0040.32

PMT1.62

437.764.38e2

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28

2.00 4.00 2.00 4.00

PMT

min2.00 4.00

%

0

100


1.361e+0040.32

PMT1.62

437.764.38e2

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28

min2.00 4.00

0 min2.00 4.00

0

PMT

min2.00 4.00

%

0

100


1.361e+0040.32

PMT1.62

437.764.38e2

# Name RT Area Sec.Area Response Detecti... ng/g %Dev Ion Ratio

min2.00 4.00

0 min2.00 4.00

0

PMT

min2.00 4.00

%

0

100


1.361e+0040.32

PMT1.62

437.764.38e2

# Name RT Area Sec.Area Response Detecti... ng/g %Dev Ion Ratio

min2.00 4.00

%

0

100 ISTD1.62

935.589.36e2

min2.00 4.00

%

0

100PMT1.62

3626.743.63e3

PMT

%

100


1.361e+0040.32

PMT1.62

437.764.38e2

min2.00 4.00

%

0

100 ISTD1.62

935.589.36e2

min2.00 4.00

%

0

100PMT1.62

3626.743.63e3

PMT

%

100


1.361e+0040.32

PMT1.62

437.764.38e2

ISTD

min2.00 4.00

%

0

100


2.506e+0040.32ISTD1.62

935.589.36e2

PMT

min2.00 4.00

%

0

100


1.042e+0050.32

PMT1.62

3626.743.63e3

PMT

100


1.361e+0040.32

PMT1.62

437.76

ISTD

min2.00 4.00

%

0

100


2.506e+0040.32ISTD1.62

935.589.36e2

PMT

min2.00 4.00

%

0

100


1.042e+0050.32

PMT1.62

3626.743.63e3

PMT

100


1.361e+0040.32

PMT1.62

437.76


ISTD

min2.00 4.00

%

0

100


2.506e+0040.32ISTD1.62

935.589.36e2

PMT

min2.00 4.00

%

0

100


1.042e+0050.32

PMT1.62

3626.743.63e3

PMTF1:MRM of 3 channels,AP+

734.55 > 174.10 32


ISTD

min2.00 4.00

%

0

100


2.506e+0040.32ISTD1.62

935.589.36e2

PMT

min2.00 4.00

%

0

100


1.042e+0050.32

PMT1.62

3626.743.63e3

PMTF1:MRM of 3 channels,AP+

734.55 > 174.10 32

Average 13.59


min2.00 4.00

0

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28

min2.00 4.00

0

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28

12

12

ISTDPMT

1.621.62

9363627 438

935.5773.876

bbbd

02993

-99.78.28

12

12

ISTDPMT

1.621.62

9363627 438

935.5773.876

bbbd

02993

-99.78.28

min2.00 4.00

0

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28

min2.00 4.00

0

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28min

2.00 4.00

%

0

4.38e2

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28

min2.00 4.00

%

0

4.38e2

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28min

2.00 4.00

%

0

1001.361e+0040.32

PMT1.62

437.764.38e2

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28

min2.00 4.00

%

0

1001.361e+0040.32

PMT1.62

437.764.38e2

12

#12

NameISTDPMT

RT1.621.62

Area936

3627

Sec.Area

438

Response935.577

3.876

Detecti...bbbd

ng/g0

2993

%Dev-99.7

Ion Ratio

8.28

Table Mode ExtractionData RetrievalData Capture Data ReData Re--useuse Publishing

Output:

HTML

XML

Tabbed text

CSVCSV

Images


Data Transfer LIMSData RetrievalData Capture Data ReData Re--useuse Publishing

NuGenesis SDMSInstruments

Worklist

Batch ID

Sample ID

- Batch ID

- Sample ID

- Worklist

- Batch ID

- Sample ID

- ReportsWorklist- Worklist - Reports

- Files

- …- Results

©2011 Waters Corporation 27Print Data Raw Data

Extraction Template

Data Export/Re-usep /

Data SourcesData Sources


NuGenesis SDMSNuGenesis SDMS


Data ConsumersData Consumers

Data RetrievalData Capture Data Re-use PublishingPublishing

Publishing and ELN Functionality


Two Major Types of Laboratoryj yp y

Discovery, R&D


Discovery, R&D— Free-flow

— Geared towards new scientific discoveries ??scientific discoveries

— Seeks to protect intellectual property rights

??Process, QC— Follows standard protocols

Geared towards routine testing— Geared towards routine testing

— Often follows GxP such as EPA regulations

Test Test

©2011 Waters Corporation 30Maze obtained from pbs.org

Test Test

Templatesp

TemplateDocument


p

Introduction

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c1 sdms - locate and repurpose laboratory information

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