C1 SDMS - Locate and Repurpose Laboratory Information ...
Transcript of 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
©2011 Waters Corporation 3
Disparate Data Sourcesp
Waters - UPLC/MSShimadzu FTIR Varian - CaryUV
Data RetrievalData CaptureData Capture Data Re-use Publishing
Parlez-vous français?
Does anybody speak a common
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вы говорите по-русски?
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©2011 Waters Corporation 4
Agilent - HPLCBruker - NMR MDC-FLIPR
Life Cycle of Analytical Data y y
Sampling
Data RetrievalData CaptureData Capture Data Re-use Publishing
Instruments
p g
Raw Data File Capture
Data System
Report Content Report Content Print Capture
©2011 Waters Corporation 5
Decision
Analytical Data Managementy gData RetrievalData CaptureData Capture Data Re-use Publishing
©2011 Waters Corporation 6
Print Capturep
Source Process Storage
Data RetrievalData CaptureData Capture Data Re-use Publishing
Print ProjectPrinter
Metadata Catalogue- like Windows printer- template based
metadata extraction- interaction possible- automated PDF
generation (optional)
... ...
generation (optional)
©2011 Waters Corporation 7
Catalogue Automaticallyg yData RetrievalData CaptureData Capture Data Re-use Publishing
©2011 Waters Corporation 8
Catalogue Automaticallyg yData RetrievalData CaptureData Capture Data Re-use Publishing
©2011 Waters Corporation 9
File Capturep
Source Process Capture
Data RetrievalData CaptureData Capture Data Re-use Publishing
Print ProjectPrinter
Metadata Catalogue- like Windows printer- template based metadata extraction
- interaction possible- automated PDFgeneration (optional)
...
File ProjectAgent010010010010010010010010010010010010010010010010010010010010
generation (optional)
Metadata Catalogue- fully automated- rule based metadataextraction for ASCII files
- metadata via formatspecific data adapter
...
010010010010010010010010010010010010010010010010010010010010010010010101000010010010101000100100101110100100100101110100100101001001001100101001001001000100100100100000100100100100
010010010010010010010010010010010010010010010010010010010010010010010101000010010010101000100100101110100100100101110100100101001001001100101001001001000100100100100000100100100100
©2011 Waters Corporation 10
specific data adapter- preprocessing and
conversion possible
File Capturep
- Original folder/files
Data RetrievalData CaptureData Capture Data Re-use Publishing
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
©2011 Waters Corporation 11
Data RetrievalData RetrievalData Capture Data Re-use Publishing
Data Retrieval
©2011 Waters Corporation 12
File Indexingg
extracts system and fixed metadatal t d t f fil d f ld t t
SDMS automated capture
Data RetrievalData RetrievalData Capture Data Re-use Publishing
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
©2011 Waters Corporation 13
.raw VialMethod
B043/116
Browser with MetadataData RetrievalData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 14
View Printed DataWithout Original Software g
Data RetrievalData RetrievalData Capture Data Re-use Publishing
HPLC
Mass SpecNMR
GelImages
©2011 Waters Corporation 15
Mass Spectrometryp yData RetrievalData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 16
Protein Chip DatapData RetrievalData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 17
View File DataWith Original Softwareg
Data RetrievalData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 19
View File Data With the Analytical Data Viewery
Data RetrievalData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 20
View File Data With InSpectorp
Data RetrievalData RetrievalData Capture Data Re-use Publishing
©2011 Waters Corporation 21
Data RetrievalData Capture Data ReData Re--useuse Publishing
Data Re-use
©2011 Waters Corporation 22
Data Export/Re-usep /
Data SourcesData Sources
Data RetrievalData Capture Data ReData Re--useuse Publishing
NuGenesis SDMSNuGenesis SDMS
©2011 Waters Corporation 23
Data ConsumersData Consumers
Re-use Report ContentpData RetrievalData Capture Data ReData Re--useuse Publishing
©2011 Waters Corporation 24
Re-using Data in SDMSg
No transcription or cut and paste or checking
Apply on printed reports with the same layout
Data RetrievalData Capture Data ReData Re--useuse Publishing
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
Page 16 of 20Quantify 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
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
By WATERS-62X73KYU\Micromass (Mass Spectrometer Instrument)
Name: intervetapci060309055, Date: 10-Mar-2006, Time: 02:52:52, ID: , Description: F 5000
PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 174.1
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
By WATERS-62X73KYU\Micromass (Mass Spectrometer Instrument)
Name: intervetapci060309055, Date: 10-Mar-2006, Time: 02:52:52, ID: , Description: F 5000
PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 174.1
3.217e+006PMT1.62
242364.912.42e5
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
242364.912.42e5
Page 16 of 20Quantify 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
242364.912.42e5
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
Page 16 of 20Quantify 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
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
Page 16 of 20Quantify 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
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)
Page 16 of 20Quantify 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)
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
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD
PMT
100
F1:MRM of 3 channels,AP+734.55 > 98.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD
PMT
100
F1:MRM of 3 channels,AP+734.55 > 98.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
min2 00 4 00
%
0
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD1.62
935.589.36e2
PMT
min2 00 4 00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 98.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
min2 00 4 00
%
0
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD1.62
935.589.36e2
PMT
min2 00 4 00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 98.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
%
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD1.62
935.589.36e2
PMT
%
100
F1:MRM of 3 channels,AP+734.55 > 98.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
%
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD1.62
935.589.36e2
PMT
%
100
F1:MRM of 3 channels,AP+734.55 > 98.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD
PMT
100
F1:MRM of 3 channels,AP+734.55 > 98.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD
PMT
100
F1:MRM of 3 channels,AP+734.55 > 98.1
1.042e+0050.32
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 174.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 174.1
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
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD PMT
Name: intervetapci060309055, Date: 10-Mar-2006, Time: 02:52:52, ID: , Description: F 5000
PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 174.1
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
Name: intervetapci060309055, Date: 10-Mar-2006, Time: 02:52:52, ID: , Description: F 5000
PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 174.1
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
F1:MRM of 3 channels,AP+734.55 > 174.1
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
F1:MRM of 3 channels,AP+734.55 > 174.1
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
F1:MRM of 3 channels,AP+734.55 > 174.1
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
F1:MRM of 3 channels,AP+734.55 > 174.1
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
F1:MRM of 3 channels,AP+734.55 > 174.1
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
F1:MRM of 3 channels,AP+734.55 > 174.1
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
F1:MRM of 3 channels,AP+734.55 > 174.1
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
F1:MRM of 3 channels,AP+734.55 > 174.1
1.361e+0040.32
PMT1.62
437.764.38e2
ISTD
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD1.62
935.589.36e2
PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 98.1
1.042e+0050.32
PMT1.62
3626.743.63e3
PMT
100
F1:MRM of 3 channels,AP+734.55 > 174.1
1.361e+0040.32
PMT1.62
437.76
ISTD
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD1.62
935.589.36e2
PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 98.1
1.042e+0050.32
PMT1.62
3626.743.63e3
PMT
100
F1:MRM of 3 channels,AP+734.55 > 174.1
1.361e+0040.32
PMT1.62
437.76
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD1.62
935.589.36e2
PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 98.1
1.042e+0050.32
PMT1.62
3626.743.63e3
PMTF1:MRM of 3 channels,AP+
734.55 > 174.10 32
Name: intervetapci060309056, Date: 10-Mar-2006, Time: 03:01:01, ID: , Description: Acetonitril
ISTD
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+744.55 > 108.1
2.506e+0040.32ISTD1.62
935.589.36e2
PMT
min2.00 4.00
%
0
100
F1:MRM of 3 channels,AP+734.55 > 98.1
1.042e+0050.32
PMT1.62
3626.743.63e3
PMTF1:MRM of 3 channels,AP+
734.55 > 174.10 32
Average 13.59
©2011 Waters Corporation 25
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
©2011 Waters Corporation 26
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
Data RetrievalData Capture Data ReData Re--useuse Publishing
NuGenesis SDMSNuGenesis SDMS
©2011 Waters Corporation 28
Data ConsumersData Consumers
Data RetrievalData Capture Data Re-use PublishingPublishing
Publishing and ELN Functionality
©2011 Waters Corporation 29
Two Major Types of Laboratoryj yp y
Discovery, R&D
Data RetrievalData Capture Data Re-use PublishingPublishing
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