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Let your Data live On The ACD/Labs Approach to Laboratory Informatics
Presented By Maria Varlan
ACD/Labs User’s Meeting PANIC 2017
20th February, 2017
Today’s Analytical Software Ecosystem
Today’s Analytical Software Ecosystem
1.0
4
1.0
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1.0
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0.9
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5
1.0
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2.0
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DMSO-d6
2.3
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.30
2.3
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2.3
02
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2.3
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02
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02
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02
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02
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2.3
22
.32
2.3
22
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2.3
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2.3
22
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2.3
22
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2.3
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2.3
22
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22
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2.3
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2.3
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2.3
22
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2.3
42
.34
2.3
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.34
2.3
42
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2.3
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2.3
42
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2.3
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2.3
42
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42
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2.3
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2.3
62
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2.3
62
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2.3
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2.3
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2.3
62
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2.3
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2.3
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2.3
62
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2.3
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2.3
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2.3
62
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2.6
02
.60
2.6
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2.6
02
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2.6
02
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2.6
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02
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02
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2.6
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02
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2.6
02
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2.6
22
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2.6
22
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2.6
22
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2.6
22
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2.6
22
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2.6
22
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2.6
22
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2.6
22
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2.6
22
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2.6
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2.6
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2.6
42
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2.6
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2.6
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2.6
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2.6
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2.6
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2.6
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2.6
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3.7
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3.7
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3.7
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3.7
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3.7
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3.7
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3.7
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3.7
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3.7
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3.8
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3.8
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3.8
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3.8
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3.8
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3.8
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3.8
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3.8
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4.4
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.474.8
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5.8
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5.8
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.5
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6.6
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6.6
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6.6
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6.6
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6.6
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6.6
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6.6
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6.6
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6.6
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6.6
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6.6
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6.6
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6.6
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6.7
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6.7
06
.70
Today’s Analytical Software Ecosystem
Raw Data
Processed Data
Dead DataFrozen Data
Dead vs. Live & Interconnected Data
• Dead is mainly one-and-done and only retrievable when – You know what to look for
– Where to look
– You have the tools to read the data
Dead Data
• Structure/spectrum searchable?
• Re-purposed?
• Re-used or one-and-done?
• Re-analyzed?
• Knowledge sharing?
• True IP protection?
• Gain insight?
Dead vs. Live & Interconnected Data
• Dead Data is mainly one-and-done and only retrievable
when – You know what to look for
– Where to look
– You have the tools to read the data
• Live Data, if it is standardized, stored, and indexed
appropriately and interconnected with other analytical
data and the chemical context – You don’t need to know what to look for
– You can re-use it instantly
– You can gain new insights and preserve chemical intelligence
Analytical Data Handling on the Spectrus Platform
06-Mar-17 Advanced Chemistry Development, Inc. (ACD/Labs) 9
Unified, Live and Assembled Data
06-Mar-17 Advanced Chemistry Development, Inc. (ACD/Labs) 10
Assignments
LIVE Spectra
Chemical Reaction
Assignments
LIVE Spectra
LIVE Spectra
06-Mar-17 Advanced Chemistry Development, Inc. (ACD/Labs) 12
Interactive, Actionable LIVE Data!
Effective Analytical Knowledge Management
06-Mar-17 13
“We are generating knowledge too fast to
stay in our heads. We need a repository of
knowledge that doesn’t forget, doesn’t go
senile, doesn’t retire and doesn’t leave the
company for a competitor.”
Decision Support
06-Mar-17 14
What is it?
How was it formed?
What will it transform to in the next
stage?
Have I seen it before?
What levels have I seen before?
What levels are acceptable?
Greater Efficiency
06-Mar-17 15
“Custom ACD/Labs Projects have
improved workflow efficiency for all users
and provided an organized data/reports
repository for easy access and for future
intelligence projects…saving Chemists
countless hours…and helping them
chemists make better decisions in the
structural characterization process and
thereby reducing potential sample
registration errors.”
Steve Hollis
Insights from Data
“….use information and past
outcomes to successfully drive
future actions. Learn from your
successes (and failures) to
make better and faster
decisions.”
Steve Thomas 06-Mar-17 16
ACD/Labs’ Informatics Platform
Traditional
• Scattered Dead Data
• Email Transfer
• Manual Data Transcription
• Documents, Spreadsheets, PDF
ACD/Labs
• Immediate Access
• Translated Live Data
• Actionable Data
• Chemical Insights
• Structured Formats
CH3
O
CH3 O
NHNH
N
OH OO N
H
CH3CH3