1. Robust 1D NMR lineshape fitting using real and imaginary data in the frequency domain.
- Author
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Sokolenko, Stanislav, Jézéquel, Tangi, Hajjar, Ghina, Farjon, Jonathan, Akoka, Serge, and Giraudeau, Patrick
- Subjects
- *
NUCLEAR magnetic resonance , *R (Computer program language) , *FREQUENCY-domain analysis , *ROBUST control , *COMPUTER simulation - Abstract
Graphical abstract Highlights • NMR peaks can be fit in the real and imaginary domain. • The use of complex-valued data improves optimization robustness and precision. • The approach is implemented in an R language package "rnmrfit". Abstract Quantitative NMR is intrinsically dependent on precise, accurate, and robust peak area calculation. In this work, we demonstrate how the use of complex-valued peak descriptions can improve peak fitting in the frequency domain — incorporating phase and baseline correction as well as apodization while working with commonly used Fourier-transformed data. The method has been implemented in an open source R package called rnmrfit that is available for download on GitHub (https://github.com/ssokolen/rnmrfit). Application to real data suggests that this approach can also result in dramatically higher precision than can be achieved with existing software. Simulation data indicates that coefficients of variation below 0.1% can be readily achieved at signal to noise (SNR) ratios of approximately 100. The use of complex-valued data in the frequency domain is demonstrated as a relatively simple and effective means of improving peak fitting for quantitative NMR analysis. [ABSTRACT FROM AUTHOR]
- Published
- 2019
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