michael boruta, michel hachey, andrey bogomolov†, eugene … · 2011-02-09 · eugene karpushkin,...
TRANSCRIPT
Advanced Chemistry Development, Inc. (ACD/Labs)
IR Verification
Michael Boruta, Michel Hachey, Andrey Bogomolov†, Eugene Karpushkin, and Tony Williams
†formerly at ACD/Labs
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Manual IR Interpretation Is Challenging
Different structural groups may absorb in the same regions
Overlap between characteristic bands of various groups causes ambiguity
Peak positions can be influence by Physical-Chemical environment
Prevents more narrow characterization of bands and functional groups
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Key Interpretation Aid: 1) Correlation Charts
Contain thousands of group frequencies Narrowly and broadly defined environments depending on source
Diverse sourcesManual searching can be tedious
Critical evaluation may require experience
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
A few of the books and tables commonly used to interpret or verify
spectral features.
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Key Interpretation Aid: 2) IR Spectral Libraries
Commercial reference libraries availableLimited set of samples, which may not cover class of compound of interestFew commercial databases contain structures
Diverse sourcesCritical evaluation may require experience
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Spectrum Interpretation Chart
Raw Spectrum
Report
Confirmed Structure
Hit List
Peak Table
Possible Fragments
Hypothetic Structures
PeakAnalysis
DB Search
Compare
KnowledgeBase
Construct
Verify
Assign
Find Repeating
More Data
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Spectrum Search 1Raw
Spectrum
Report
Confirmed Structure
Hit List
Peak Table
Possible Fragments
Hypothetic Structures
PeakAnalysis
DB Search
Compare
KnowledgeBase
Construct
Verify
Assign
Find Repeating
More Data
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Spectrum Search 2Raw
Spectrum
Report
Confirmed Structure
Hit List
Peak Table
Possible Fragments
Hypothetic Structures
PeakAnalysis
DB Search
Compare
KnowledgeBase
Construct
Verify
Assign
Find Repeating
More Data
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Spectrum Search 2
Candidate fragments:CH3 – 9 hits; NO2 – 7 hits; aromatics - 4 hits
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Spectrum Search 2Raw
Spectrum
Report
Confirmed Structure
Hit List
Peak Table
Possible Fragments
Hypothetic Structures
PeakAnalysis
DB Search
Compare
KnowledgeBase
Construct
Verify
Assign
Find Repeating
More Data
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
The Knowledgebase
Currently over 1,000 fragments
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Spectrum Search 2Raw
Spectrum
Report
Confirmed Structure
Hit List
Peak Table
Possible Fragments
Hypothetic Structures
PeakAnalysis
DB Search
Compare
KnowledgeBase
Construct
Verify
Assign
Find Repeating
More Data
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Structure Fragment 1
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Structure Fragment 2
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Structure Verification
Raw Spectrum
Report
Confirmed Structure
Hit List
Peak Table
Possible Fragments
Hypothetic Structures
PeakAnalysis
DB Search
Compare
KnowledgeBase
Construct
Verify
Assign
Find Repeating
More Data
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Failed Verifications Are Perhaps More Valuable
Visionary Software for Scientists Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing • Databasing • Enterprise Solutions
Conclusion
A knowledgebase containing over 1,000 fragments has been created.Automated spectrum - structure verification is now possible.Interactive spectral interpretation is possible with a large knowledgebaseInterpretation and verification can now be performed faster, with greater ease, and by less experienced users.
Advanced Chemistry Development, Inc. (ACD/Labs)
IR Verification
Michael Boruta, Michel Hachey, Andrey Bogomolov†, Eugene Karpushkin, and Tony Williams
†formerly at ACD/Labs