10.1021/ie503592z.s001
Phuong-Mai Nguyen
Phuong-Mai
Nguyen
Cédric Lyathaud
Cédric
Lyathaud
Olivier Vitrac
Olivier
Vitrac
A Two-Scale
Pursuit Method for the Tailored Identification
and Quantification of Unknown
Polymer Additives and Contaminants by <sup>1</sup>H NMR
American Chemical Society
2015
undocumented ones
tolerance ranges
52 substances
spectroscopic techniques
plastic materials
preference list
Tailored Identification
1 H NMR spectrum
Many substances
NMR spectra
Unknown Polymer Additives
peak lines
food packaging systems
deconvolution procedure
crude pairwise search
Identified substances
279 multiplets
voting system
1 H NMRBlind deformulation
Gaussian kernels
2015-03-18 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/A_Two_Scale_Pursuit_Method_for_the_Tailored_Identification_and_Quantification_of_Unknown_Polymer_Additives_and_Contaminants_by_sup_1_sup_H_NMR/2185162
Blind deformulation is an important
stake for several industries.
This work was motivated by the identification and quantification of
contaminants originated from food packaging systems. Many substances
originating from plastic materials are indeed suspected to be endocrine
disruptors but remain chiefly difficult to separate with spectroscopic
techniques. We propose a tailored two-scale pursuit methodology to
identify and quantify an arbitrary number of substances from the <sup>1</sup>H NMR spectrum of the mixture. Identified substances are included
within a library of spectra and can be combined with undocumented
ones. To preserve the initial resolution of NMR spectra, peak lines
are spanned onto Gaussian kernels so that they can be identified,
even when the positions and shapes of multiplets in the mixture are
modified within tolerance ranges or when multiplets are overlapping.
The deconvolution procedure starts with a crude pairwise search to
build a list of likely substances, which is subsequently expanded
as nested scenarios. Scenarios are built according to the risk of
confusing similar substances. Quantification is carried out on a preference
list of substances selected as in a voting system. Using a primary
library of 52 substances (corresponding to 279 multiplets and 5620
lines), the reliability and robustness of the method were tested extensively
in numerical experiments and by performing the brute-force deformulation
of five processed common thermoplastics.