Is the calibration transfer of multivariate calibration models between high- and low-field NMR instruments possible? A case study of lignin molecular weight

  • Although several successful applications of benchtop nuclear magnetic resonance (NMR) spectroscopy in quantitative mixture analysis exist, the possibility of calibration transfer remains mostly unexplored, especially between high- and low-field NMR. This study investigates for the first time the calibration transfer of partial least squares regressions [weight average molecular weight (Mw) of lignin] between high-field (600 MHz) NMR and benchtop NMR devices (43 and 60 MHz). For the transfer, piecewise direct standardization, calibration transfer based on canonical correlation analysis, and transfer via the extreme learning machine auto-encoder method are employed. Despite the immense resolution difference between high-field and low-field NMR instruments, the results demonstrate that the calibration transfer from high- to low-field is feasible in the case of a physical property, namely, the molecular weight, achieving validation errors close to the original calibration (down to only 1.2 times higher root mean square errors). These results introduce new perspectives for applications of benchtop NMR, in which existing calibrations from expensive high-field instruments can be transferred to cheaper benchtop instruments to economize.

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Metadaten
Author:Simon Lindner, René Burger, Douglas N. Rutledge, Xuan Tung Do, Jessica Rumpf, Bernd W. K. Diehl, Margit Schulze, Yulia MonakhovaORCiD
DOI:https://doi.org/10.1021/acs.analchem.1c05125
ISBN:1520-6882
Parent Title (German):Analytical chemistry
Publisher:ACS Publications
Place of publication:Washington, DC
Document Type:Article
Language:English
Year of Completion:2022
Date of the Publication (Server):2022/11/07
Volume:94
Issue:9
First Page:3997
Last Page:4004
Link:https://doi.org/10.1021/acs.analchem.1c05125
Zugriffsart:campus
Institutes:FH Aachen / Fachbereich Chemie und Biotechnologie
collections:Verlag / ACS Publications