Transcript No Slide Title

High Throughput
Analytical Data
Handling
Lilly-RTP
What We Do
Lilly’s center for High and Medium Throughput
Biological Screening
• Primary Location for Chemical Library
Generation and Parallel Organic Synthesis
• IT and Automation support for Biology and
Chemistry activities
•
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Copyright © 2003 Eli Lilly and Company
Analytical Group
What We Do
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Provide ongoing Local Chemistry Support
– LC/MS, NMR, Mass Guided Prep, CHN, IR, etc.
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Provide Quality Analysis follow-up for Screening Hits
– LC/MS
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Provide Quality Analysis of Platform Cassettes
– LC/MS
Every Sample is Completely Different
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Copyright © 2003 Eli Lilly and Company
How Many Samples
Chemists (40)
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1 to many, 24 (4 x 6 array), 96 (8 x 12 array)
– LC/MS, NMR, Mass Guided Prep, CHN, IR, etc.
Screening Hits
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Hundreds (200 – 3000)
– LC/MS
Analysis of Platform Cassettes
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Thousands (~30,000 ea.)
– LC/MS
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Critical Decisions
Services Offered
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LC/MS with UV, ELSD and CLND replaces HPLC and FIA-MS
request
• Flow NMR on multiple samples
• All LC/MS and NMR run via Open Access
File Formats
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Serve LC/MS as MicroMass Report (.rpt) file
– Text file, Open format, <100K ea.
– Numerous viewers, Multiple samples in concatenated files
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Serve NMR as JCAMP-DX (.dx or.jdx)
– Text file, Open format, <100K with DIFDUP compression
– Numerous viewers, Multiple samples in concatenated files
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Critical Decisions
Data automatically moved from
Instrument to Servers
Raw Data Files Archived on
Separate File Server
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Rarely accessed
Server
ES6-Chemist’s Name
2001
Processed Data Stored on a
Public Server
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Named by notebook number
• Read-Only Access
• File structure
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NMR
Files
…dx
…dx
…dx
…dx
LC/MS
Files
…rpt
…rpt
…rpt
…rpt
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Copyright © 2003 Eli Lilly and Company
Viewing Data
LC/MS
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OpenLynx Browser (MicroMass)
• Sphinx Analytical Data Viewer, SADV (VB)
– 96 LC traces at a time
– mark samples
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SLAVA (java)
NMR
ACD’s SpectView
• SLAVA driving SpectView
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LINEA -Global Access
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Copyright © 2003 Eli Lilly and Company
Viewing Data (LC/MS)
File
•Open Analytical Report File
Plate format (< 97)
•Open Screening Report File
List format
Coloring is like OpenLynx
Available chromatograms in
checkable list
Print 96 button
SADV
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Viewing Data (LC/MS)
Export data on
checks
SADV
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Copyright © 2003 Eli Lilly and Company
Viewing Data (LC/MS)
SLAVA
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Copyright © 2003 Eli Lilly and Company
Viewing Data (NMR)
SpectView
SLAVA
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Copyright © 2003 Eli Lilly and Company
Global Data Sharing
What Medicinal Chemist Do:
Register &
turn in Sample
Res. Rec.,
Flexstore,
Drawer,
Etc.
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Copyright © 2003 Eli Lilly and Company
Global Data Sharing
What Medicinal Chemist Do:
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Copyright © 2003 Eli Lilly and Company
LINEA
Web Based Application for Archiving and Distributing
Type II Analytical Data
Critical Decisions
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Medicinal Chemists Upload Data (last data before registration)
Store LC/MS as MicroMass report (.rpt) files
Store NMR as JCAMP files (.dx)
Store Pictures (TLC) as JPEG (.jpg)
Store Spectra as Blobs in a Simple Oracle Database Tables
Display Spectra via Java Applets
Use Corporate Database for Compound Data and Structures
Incorporate Batch Uploads and List Driven Viewing
Underlying Code in Java Servlets
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Copyright © 2003 Eli Lilly and Company
LINEA Data Base Model
Linea Tables
From Corporate Database
1:1 or Many:1 (for TLC)
Extracted from
the spectrum
From
LINEA
lin_spectra (spectras)
lin_spectra (spectras)
lin_spectra (spectras)
SPECTRA_ID
lin_spectra (spectras)
SPECTRA_ID
SAM_ORGNC_LOT_ID
SPECTRA_ID
SAM_ORGNC_LOT_ID
SPECTRA_DATE
SPECTRA_ID
SAM_ORGNC_LOT_ID
SPECTRA_DATE
SUBMITTER_ID
SAM_ORGNC_LOT_ID
SPECTRA_DATE
SUBMITTER_ID
UPLOAD_DATE
SPECTRA_DATE
SUBMITTER_ID
UPLOAD_DATE
SPECTRA_DATA_ID
SUBMITTER_ID
UPLOAD_DATE
SPECTRA_DATA_ID
FILE_TYPE_ID
UPLOAD_DATE
SPECTRA_DATA_ID
FILE_TYPE_ID
SPECTRA_TYPE_ID
SPECTRA_DATA_ID
FILE_TYPE_ID
SPECTRA_TYPE_ID
FILE_TYPE_ID
SPECTRA_TYPE_ID
SPECTRA_TYPE_ID
lin_file_type
number
number
number
number
number
date
number
number
date
number
number
date
number
date
number
date date
number
number
date
number
number
date
number
number
number
number
number
number
number
number
number
FILE_TYPE_ID
FILE_TYPE_NAME
number
varchar2(30)
.dx, .jdx, .jpg, .gif, .rpt,
.txt, .doc, .mpg, .any
lin_spectra_data (blob)
SPECTRA_DATA_ID
SPECTRA_DATA
number
blob
lin_spectra_type
SPECTRA_TYPE_ID
SPECTRA_TYPE_NAME
number
varchar2(30)
BLOBS
NMR, TLC, LC-MS, MS, EA, UV, IR, HPLC, Analysis
Reports, Synthesis Reports, Movies, Anything
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LINEA
LCMS display
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Lilly Branding
Other spectra
Java applet shows spectra
Search window
MDL Chime shows
structure
Cute vial shows molecular
weight
Multiple spectra shown on
pulldown by spectra run
date
Delete button for me only
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LINEA
NMR display
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Similar to LC/MS
Can store and display 1H
and 13C spectra in JCAMP
format
Uses LineaGraph applet
Right Click to download
spectra to desktop
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LINEA
Viewing Multiples
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Ability to initiate searches through the URL
Allows simple integration with other Apps
Allows JavaScript to Drive thru Lists
Bulk Upload
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Visible only to Analytical Chemistry Group
Allows for uploading large LCMS .rpt files with Submission _ID’s
Retrieval Rate
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2 sec/page with 70,000 spectra in the Database,
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LINEA
List Driver
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Scroll up or down
the list
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Paste in list of
Samples
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Summary
Paperless Capture and Archiving of Low and High
Throughput Analytical Data
Desktop Viewing Methods for Single (1) and Multiple
(2-2000) Samples
Enterprise level Capture, Archiving and rapid web
based Viewing of Registered Samples
Simple and Easily Extensible Database Model
Plea to the Industry – Agreement on Common File
Formats
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Acknowledgments
Analytical
Ken Lewis
Tom Mitchell
Kathy Lawrence
Eric Pullen
Michell Stith
Sandeep Kalelkar
John Grimes
Other Stuff
Tom Graham
Matt Clapham
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IT LINEA
Martin Nystrom
Logan Wilkins
Shashi Ambati
Neelam Kothari
Greg Stevenson
Ronald Geneblazo
Tess Smith
Moral Support
Steve Hall
Bob Anderson
Testing and
Feedback
Lilly-RTP Chemists
IT Other Stuff
Dave Denson
Matt Clapham
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Questions
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