The 5 Most Exciting Applications of ACD/Labs Software … · Advanced Chemistry Development, Inc....
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Advanced Chemistry Development, Inc. (ACD/Labs) www.acdlabs.com www.acdlabs.com The 5 Most Exciting Applications of ACD/Labs Software to Academia Tricia Corrin
Transcript of The 5 Most Exciting Applications of ACD/Labs Software … · Advanced Chemistry Development, Inc....
Advanced Chemistry Development, Inc. (ACD/Labs)
www.acdlabs.comwww.acdlabs.com
The 5 Most Exciting Applications of
ACD/Labs Software to Academia
Tricia Corrin
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Agenda
ACD/ChemSketch Site LicensesACD/Labs OnlineTeaching NMR SpectroscopyACD/NMR Site LicensesADMS Solution at Boston University
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1. ACD/ChemSketch
Chemical DrawingChemical Naming and InChi conversion3D ViewingAnd much more…
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1. ACD/ChemSketch
Recently released version 11.0Over 300 academic institutes have chosen ACD/ChemSketch as their standard drawing package
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2. ACD/Labs Online
Internet services that enables campus-wide easy access to our chemical databases & prediction programs
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2. ACD/Labs Online
Online access to:NMR predictions and databases
1H, 13C, 15N, 19F, & 31PPhysChem Predictions
pKa, LogP, LogD, Aqueous Solubility, Boiling Point/Vapor Pressure, Adsorption Coefficient/BCF
Chemical NamingIUPAC, Index (CAS-like), and Name-to-Structure
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2. ACD/Labs Online
University of Michigan
“Both our instructors and students found these programs very useful in their
homework assignments and will benefit from the enhanced learning
opportunities.”
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2. ACD/Labs Online
University of Toronto
"The obvious benefits to individual research groups is readily apparent, however the
true winners are the undergraduate students who have gained a very powerful
and easy to use tool to help them in visualizing and comprehending many
challenging concepts "
Visit our website for more stories…
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Creative Deployment Options
Share the wealth and divide the costUniversity of Toronto
Department of ChemistryDepartment of EngineeringPharmacy
Library ResourceCarnegie Mellon University
Combat pricing and IT issuesAnnual subscription through the library as an electronic service
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3. Teaching NMR Spectroscopy
Simulate 1D and 2D NMR Experiments using NMR Prediction software
Quickly create novel visual aids, assignments, and examinationsNo need to re-use “canned” text book examplesGene Mazzola and Lyle Isaacs at the University of Maryland
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3. Teaching NMR Spectroscopy
Access >158,000 Pre-drawn chemical structures with ACD/Dictionary
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3. Teaching NMR Spectroscopy
Predict multiple spectraQuickly create examinations or assignments
http://www.acdlabs.com/download/app/nmr/teaching_2dnmr.pdfhttp://www.acdlabs.com/download/app/nmr/teaching_2dnmr.pdf
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4. ACD/NMR Site Licenses
Affordable site-wide options for ACD/1D NMR Processor and ManagerACD/2D NMR Processor and ManagerACD/1D NMR Assistant NEW!ACD/NMR Predictors
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4. ACD/NMR Site Licenses
Ideal for Open Access or Walk-up Labs!Off-instrument processingEasy Access to Data from lab, office, or even home!User-friendlyProvide students with access to the tools being used in industry
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5. ADMS Solution at Boston University
Analytical Data Management System:Automated Analytical Data Processing, Analysis, and Management Quickly form intelligent links between chemical structures and their spectra, chromatograms, and properties to create, capture and store chemical knowledgeReport Generation
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5. ADMS Solution at Boston University
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CH3280 260 240 220 200 180 160 140 120 100 80 60 40 20 0 -20
Chemical Shift (ppm)
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Nor
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Inte
nsity
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OH
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CH3
NH
O
N
O
OH
O OHCH3
CH3280 260 240 220 200 180 160 140 120 100 80 60 40 20 0 -20
Chemical Shift (ppm)
0
8
16
24
32
40
48
56
64
72
80
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Norm
aliz
ed In
tens
ity
169.
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NH
O
N
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OH
O OHCH3
CH3
280 260 240 220 200 180 160 140 120 100 80 60 40 20 0 - 20Chemical Shift (ppm)
0
8
16
24
32
40
48
56
64
72
80
88
96
Nor
mali
zed
Inte
nsity
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Automation Server
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5. ADMS Solution at Boston University
IssuesToo much dataLack of central depositoryNo data sharing & trackingNo processing uniformity across techniques or chemistsData redundancy
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5. ADMS Solution at Boston University
CMLD-BU has 6 instrumentsAgilent 6890 or 6850 running GC ChemstationB.01.03Waters LC-MS running Masslynx 4.1Waters Breeze running Breeze software (similar to Empower)Varian Mercury Plus running VnmrJ 1.1D on Red Hat Enterprise Linux WS 4Nicolet Nexus 670 FT-IR ESP or a Nicolet Nexus 470 FT-IR ESPWaters ACQUITY UPLC
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5. ADMS Solution at Boston University
2 workflows (open access and purification)Focus on open access workflowChemists use instrumentation on a walk-up
basis
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5. ADMS Solution at Boston University
ACD/Labs ADMS offers Boston University:Vendor neutrality. We read almost any native formatOne processing interface for all the techniquesExhaustive list of basic processing Integration with chemical structure allowing full or partial, manual or automatic assignmentEasy reportingAccess to the extracted knowledge in a fully structure, spectrum and meta data searchable environmentAutomated, consistent data processing day and night
