Investigation of chemometric instrumental transfer methods for high-resolution NMR

Todd M. Alam, M. Kathleen Alam, Sarah K. McIntyre, David E. Volk, Muniasamy Neerathilingam, Bruce A. Luxon

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

The implementation of direct standardization (DS), piecewise direct standardization (PDS), and double-window piecewise direct standardization (DWPDS) instrumental transfer techniques for high-resolution 1H NMR spectral data was explored. The ability to transfer a multivariate calibration model developed for a "master or target" NMR instrument configuration to seven different ("secondary") NMR instrument configurations was measured. Partial least-squares (PLS) calibration of glucose, glycine, and citrate metabolite relative concentrations in model mixtures following mapping of the secondary instrumental configurations using DS, PDS, or DW-PDS instrumental transfer allowed the performance of the different transfer methods to be assessed. Results from these studies suggest that DS and PDS transfer techniques produce similar improvements in the error of prediction compared to each other and provide a significant improvement over standard spectral pre-processing techniques including reference deconvolution and spectral binning. The DS instrumental transfer method produced the largest percent improvement in the predictions of concentrations for these model mixtures but, in general, required that additional transfer calibration standards be used. Limitations of the different instrumental transfer methods with respect to sample subset selection are also discussed.

Original languageEnglish (US)
Pages (from-to)4433-4443
Number of pages11
JournalAnalytical Chemistry
Volume81
Issue number11
DOIs
StatePublished - Jun 1 2009

ASJC Scopus subject areas

  • Analytical Chemistry

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    Alam, T. M., Alam, M. K., McIntyre, S. K., Volk, D. E., Neerathilingam, M., & Luxon, B. A. (2009). Investigation of chemometric instrumental transfer methods for high-resolution NMR. Analytical Chemistry, 81(11), 4433-4443. https://doi.org/10.1021/ac900262g