Quantitative analysis of low-field NMR signals in the time domain

A. Nordon, P.J. Gemperline, C.A. McGill, D. Littlejohn

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Two novel methods are described for direct quantitative analysis of NMR free induction decay (FID) signals. The methods use adaptations of the generalized rank annihilation method (GRAM) and the direct exponential curve resolution algorithm (DECRA). With FID-GRAM, the Hankel matrix of the sample signal is compared with that of a reference mixture to obtain quantitative data about the components. With FID-DECRA, a single-sample FID matrix is split into two matrices, allowing quantitative recovery of decay constants and the individual signals in the FID. Inaccurate results were obtained with FID-GRAM when there were differences between the frequency or transverse relaxation time of signals for the reference and test samples. This problem does not arise with FID-DECRA, because comparison with a reference signal is unnecessary. Application of FID-DECRA to 19F NMR data, which contained overlapping signals from three components, gave concentrations comparable to those derived from partial least squares (PLS) analysis of the Fourier transformed spectra. However, the main advantage of FID-DECRA was that accurate (<5% error) and precise (2.3% RSD) results were obtained using only one calibration sample, whereas with PLS, a training set of 10 standard mixtures was used to give comparable accuracy and precision.
LanguageEnglish
Pages4286-4294
Number of pages8
JournalAnalytical Chemistry
Volume73
Issue number17
DOIs
Publication statusPublished - 2001

Fingerprint

Nuclear magnetic resonance
Chemical analysis
Relaxation time
Calibration
Recovery

Keywords

  • free induction decay
  • generalized rank annihilation method
  • fid
  • gram
  • direct exponential curve resolution algorithm
  • decra
  • NMR
  • Hankel matrix

Cite this

Nordon, A. ; Gemperline, P.J. ; McGill, C.A. ; Littlejohn, D. / Quantitative analysis of low-field NMR signals in the time domain. In: Analytical Chemistry. 2001 ; Vol. 73, No. 17. pp. 4286-4294.
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Quantitative analysis of low-field NMR signals in the time domain. / Nordon, A.; Gemperline, P.J.; McGill, C.A.; Littlejohn, D.

In: Analytical Chemistry, Vol. 73, No. 17, 2001, p. 4286-4294.

Research output: Contribution to journalArticle

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AU - Nordon, A.

AU - Gemperline, P.J.

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AU - Littlejohn, D.

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