chemometric analysis and visualization tools for ir spectral searching august 2008 presentation
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7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Marie Scandone1 and Dana Garcia2
(1) Bio-Rad Laboratories, Inc.
Informatics Division,Two Penn Center,Philadelphia, PA 19102(2) Arkema Inc.
900 First Avenue, King of Prussia, PA 19406-0936
Chemometric Analysis and VisualizationTools for IR Spectral Searching
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Introduction - Cheminformatics
•Cheminformatics: IR spectral and property databases.
Traditional visualization of multiple spectra:
¾Overlay
¾Offset
¾Stacked
These plotting methods obliterate trends when viewing large
amounts of data.
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Introduction – Chemometrics PCA
•Chemometric PCA: spectral decomposition to create a
simplified representation of the data using a set of
principal components (PCs).
•PCs describe the phenomena (concentration/property)
that generate the spectral variations of interest.
•PCs are used:
¾Explore & Describe Data
¾Characterize & Classify
PCA analysis using Infometrix Pirouette®
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Hit List Spectra PCA Score Plot
•2 Component mixture:
¾ Two clusters determined by the characteristic IR transitions for each
mixture component
Mixture:
Component 1
Mixture:
Component 2
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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IntroductionIntroduction -- Overlap Density Heatmaps
(ODH)
High Overlap Density =
More Common Features
Low Overlap Density =
More Unique Features
Spectrum 1
Spectrum 2
•Visual data mining and analysis.
• Assess similarities and dissimilarities.
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Overlap Density Heatmap (ODH) Display
Unique Similar
•ODH displays are obtained byselecting Hit List database spectra
resulting from a standard search.
¾ The positive or negative consensusspectra can be calculated and
searched in the databases
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7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Iterative Process
Cheminformatics
Chemometric PCA
Overlap Density Heatmaps
Unknown Spectrum
Consensus Spectrum
•Progressive reduction of data complexity.
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Experimental: Materials and Spectra
• Materials: commercial coating.
• Spectroscopy: ThermoFisher Avatar™ FT-IR with a diamond ATR.
• ATR spectra challenging search:¾ Subtraction can be difficult and yield inaccurate results
¾ATR correction may not improve results
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7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Experimental: Methods
•Spectrum searched against the Sadtler and Arkema
databases using SearchIt™ application.¾Euclidean Distance algorithm with 200 hits retrieved
•Resulting Hit List transferred to AnalyzeIt™ MVP
Chemometrics PCA.
•Standard chemometrics tools:¾Data pre-processing: smoothing derivative, normalization
¾Model setup: spectral range, variable selection, outlier detection
This study:
¾ 2nd Derivative, Savitzky-Golay polynomial filter smoothing
¾ MSC normalization
¾ Spectral ranges captures major spectral features
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Results: Simple Search
Spectral searching did not yield any definite results.
Coating spectrum
Hit List – 1st hit
Hit List
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Results: Chemometrics PCA
Transfer Hit List to MVP Chemometrics PCA
No specific clusteringto separate components
Approach: investigate score plot outer areasto look for differentiation.
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Results: Chemometrics PCA and ODH
Component 1
Select samples which are different.
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Obtain the Overlap Density Heatmap.
Calculate the positive Consensus spectrum.
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Results: Identification Component 1
Component 1 = PVDF
The common functional group of the chosen scores is –CF2-CH2-
Simple search of the Consensusspectrum identifies PVDF.
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Factor 1-20 -10 0 10 20 30
F a c t o r 2
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Results: Chemometrics PCA and ODH -
Component 2
Return back to the PCA analysisand select another set of samples that are different.
Obtain the Overlap Density Heatmap.
Calculate the positive Consensus spectrum.
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Component 2 =
AcrylicSearch
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Results: Component 2 - Acrylic
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Identification of the acrylic although it isonly a minor component.
•PCA identified the presence of the acrylic.
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Results: Chemometrics PCA and ODH -
Component 3
Return back to the PCA analysisand select another set of samples that are different.
Obtain the Overlap Density Heatmap.
Calculate the positive Consensus spectrum.
Component 3 =
CaCO3
Factor 2
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F a c t o r 3
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Search
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Results: Cheminformatics - Component 4
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Remaining unassigned bands.
7/18/2019 Chemometric Analysis and Visualization Tools for IR Spectral Searching AUGUST 2008 Presentation
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Results: Cheminformatics - Component 4
•Simultaneous spectral and peak search.
¾Sadtler Polymer and Monomer Databases
Component 4 = Nitr ile elastomer
Search
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Conclusions
•IR spectral identification of mult i-component samples lends itself to
a combination approach using Cheminformatics, PCA, ODH and
Consensus Spectra.
•High degree of module interconnectivity.
¾Individual module provide partial answers
¾In totality a systematic and efficient analysis
• Applicable to a wide variety of spectral identification problems.