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

Simon Lindner, René Burger, Douglas N. Rutledge, Xuan Tung Do, Jessica Rumpf, Bernd W.K. Diehl, Margit Schulze, Yulia B. Monakhova

    Research output: Contribution to journalArticlepeer-review

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)3997-4004
    Number of pages8
    JournalAnalytical Chemistry
    Volume94
    Issue number9
    DOIs
    Publication statusPublished - 08 Mar 2022

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