Michael Boruta, Michel Hachey, Andrey Bogomolov†, Eugene … · 2011-02-09 · Eugene Karpushkin,...

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


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


A few of the books and tables commonly used to interpret or verify

spectral features.


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


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


Spectrum Search 1Raw

Spectrum

Report

Confirmed Structure

Hit List

Peak Table

Possible Fragments


PeakAnalysis

DB Search

Compare

KnowledgeBase

Construct

Verify

Assign

Find Repeating

More Data



Spectrum

Report

Confirmed Structure

Hit List

Peak Table

Possible Fragments


PeakAnalysis

DB Search

Compare

KnowledgeBase

Construct

Verify

Assign

Find Repeating

More Data


Spectrum Search 2

Candidate fragments:CH3 – 9 hits; NO2 – 7 hits; aromatics - 4 hits



Spectrum

Report

Confirmed Structure

Hit List

Peak Table

Possible Fragments


PeakAnalysis

DB Search

Compare

KnowledgeBase

Construct

Verify

Assign

Find Repeating

More Data


The Knowledgebase

Currently over 1,000 fragments



Spectrum

Report

Confirmed Structure

Hit List

Peak Table

Possible Fragments


PeakAnalysis

DB Search

Compare

KnowledgeBase

Construct

Verify

Assign

Find Repeating

More Data


Structure Fragment 1


Structure Fragment 2


Structure Verification

Raw Spectrum

Report

Confirmed Structure

Hit List

Peak Table

Possible Fragments


PeakAnalysis

DB Search

Compare

KnowledgeBase

Construct

Verify

Assign

Find Repeating

More Data


Failed Verifications Are Perhaps More Valuable


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.


IR Verification

Michael Boruta, Michel Hachey, Andrey Bogomolov†, Eugene Karpushkin, and Tony Williams

†formerly at ACD/Labs


ACD/Labs

Michael Boruta, Michel Hachey, Andrey Bogomolov†, Eugene … · 2011-02-09 · Eugene Karpushkin,...

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