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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Author:René Burger, Jessica Rumpf, Xuan Tung Do, Yulia MonakhovaORCiD, Bernd W. K. Diehl, Matthias Rehahn, Margit Schulze
DOI:https://doi.org/10.1021/acsomega.1c03574
ISSN:2470-1343
Parent Title (English):ACS Omega
Publisher:ACS Publications
Place of publication:Washington, DC
Document Type:Article
Language:English
Year of Completion:2021
Volume:6
Issue:44
First Page:29516
Last Page:29524
Link:https://doi.org/10.1021/acsomega.1c03574
Zugriffsart:weltweit
Institutes:FH Aachen / Fachbereich Chemie und Biotechnologie
open_access (DINI-Set):open_access
collections:Verlag / ACS Publications
Open Access / Gold
Licence (German): Creative Commons - Namensnennung-Nicht kommerziell-Keine Bearbeitung