Multivariate Analysis and Quantitation of (17)O-NMR in Primary Alcohol Mixtures
- Sandia National Laboratories
Multivariate techniques were used to address the quantification of {sup 17}O-NMR (nuclear magnetic resonance) spectra for a series of primary alcohol mixtures. Due to highly overlapping resonances, quantitative spectral evaluation using standard integration and deconvolution techniques proved difficult. Multivariate evaluation of the {sup 17}O-NMR spectral data obtained for 26 mixtures of five primary alcohols demonstrated that obtaining information about spectral overlap and interferences allowed the development of more accurate models. Initial partial least squares (PLS) models developed for the {sup 17}O-NMR data collected from the primary alcohol mixtures resulted in very poor precision, with signal overlap between the different chemical species suspected of being the primary contributor to the error. To directly evaluate the question of spectral overlap in these alcohol mixtures, net analyte signal (NAS) analyses were performed. The NAS results indicate that alcohols with similar chain lengths produced severely overlapping {sup 17}O-NMR resonances. Grouping the alcohols based on chain length allowed more accurate and robust calibration models to be developed.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 8481
- Report Number(s):
- SAND99-1680J
- Journal Information:
- Spechochimica Acta, Journal Name: Spechochimica Acta
- Country of Publication:
- United States
- Language:
- English
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