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ID 115209
Title Alternative
Multivariate analysis of NMR spectra
Author
Kamiike, Ryota Tokushima University
Hsu, Yuchin Tokushima University
Momose, Hikaru Tokushima University|Mitsubishi Rayon
Keywords
branched copolymer
chemometrics
NMR
partial least-squares regression
principal component analysis
Content Type
Journal Article
Description
In this paper, we report chemometric approach for structural analysis of branched copolymers. To evaluate chemical compositions and degree of branching (DB) values in branched copolymers, multivariate analyses, such as principal component analysis (PCA) and partial least-squares (PLS) regression, were applied to the 13C nuclear magnetic resonance (NMR) spectra of the carbonyl carbons of the copolymers prepared by initiator-fragment incorporation radical copolymerization of ethylene glycol dimethacrylate (EGDMA) and tert-butyl methacrylate (TBMA) with dimethyl 2,2’-azobisisobutyrate (MAIB). PCA successfully extracted information on monomeric units, such as EGDMA units, TBMA units and MAIB fragments, the last of which were incorporated via initiation and primary radical termination. The chemical compositions and the DB values of the copolymers were predicted
by PLS regression. Proper selection of a training set was found to be important for the prediction: the training set has to contain branched copolymers along with poly(EGDMA) and poly(TBMA). PLS regression using the appropriate training set allowed us to predict quantitatively the chemical compositions and DB values, without any assignments of the individual peaks.
Journal Title
Polymer Journal
ISSN
00323896
13490540
NCID
AA00777013
AA12453460
Publisher
The Society of Polymer Science, Japan|Springer Nature
Volume
48
Issue
7
Start Page
793
End Page
800
Published Date
2016-03-02
EDB ID
DOI (Published Version)
URL ( Publisher's Version )
FullText File
language
eng
TextVersion
Author
departments
Science and Technology