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Is NMR Combined with Multivariate Regression Applicable for the Molecular Weight Determination of Randomly Cross-Linked Polymers Such as Lignin?

  • The molecular weight properties of lignins are one of the key elements that need to be analyzed for a successful industrial application of these promising biopolymers. In this study, the use of 1H NMR as well as diffusion-ordered spectroscopy (DOSY NMR), combined with multivariate regression methods, was investigated for the determination of the molecular weight (Mw and Mn) and the polydispersity of organosolv lignins (n = 53, Miscanthus x giganteus, Paulownia tomentosa, and Silphium perfoliatum). The suitability of the models was demonstrated by cross validation (CV) as well as by an independent validation set of samples from different biomass origins (beech wood and wheat straw). CV errors of ca. 7–9 and 14–16% were achieved for all parameters with the models from the 1H NMR spectra and the DOSY NMR data, respectively. The prediction errors for the validation samples were in a similar range for the partial least squares model from the 1H NMR data and for a multiple linear regression using the DOSY NMR data. The results indicate the usefulness of NMR measurements combined with multivariate regression methods as a potential alternative to more time-consuming methods such as gel permeation chromatography.

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Document Type:Article
Author:René Burger, Jessica Rumpf, Xuan Tung Do, Yulia B. Monakhova, Bernd W. K. Diehl, Matthias Rehahn, Margit Schulze
Parent Title (English):ACS Omega
First Page:29516
Last Page:29524
Publisher:American Chemical Society (ACS)
Publishing Institution:Hochschule Bonn-Rhein-Sieg
Date of first publication:2021/10/25
Copyright:© 2021 The Authors. Published by American Chemical Society
Funding:This study was supported by the BMBF (grant 13FH102PX8) and EFRE/NRW “Biobasierte Produkte” (grant EFRE 0500035). J.R. gratefully acknowledges a scholarship given by the Graduate Institute of the Bonn-Rhein-Sieg University of Applied Sciences. Y.B.M. acknowledges the support of the Russian Science Foundation (project 18-73-10009).
Departments, institutes and facilities:Fachbereich Angewandte Naturwissenschaften
Projects:BiopolymerModell - FHprofUnt 2018: Neuer Zugang zur Analyse von Biopolymeren: Kombination experimenteller Methoden mit chemometrischer Modellierung (DE/BMBF/13FH102PX8)
Biobasierte Produkte (EFRE/0500035)
Dewey Decimal Classification (DDC):5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
6 Technik, Medizin, angewandte Wissenschaften / 66 Chemische Verfahrenstechnik / 660 Chemische Verfahrenstechnik
Open access funding:Hochschule Bonn-Rhein-Sieg / Graduierteninstitut
Entry in this database:2021/11/05
Licence (German):License LogoCreative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International