Multivariate Analysis and Quantitation of (17)O-NMR in Primary Alcohol Mixtures

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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 ... continued below

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25 p.

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Alam, M.Kathleen & Alam, Todd M. July 1, 1999.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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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.

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25 p.

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OSTI as DE00008481

Medium: P; Size: 25 pages

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  • Journal Name: Spechochimica Acta; Other Information: Submitted to Spechochimica Acta

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  • Report No.: SAND99-1680J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 8481
  • Archival Resource Key: ark:/67531/metadc777320

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  • July 1, 1999

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

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  • April 10, 2017, 6:18 p.m.

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Alam, M.Kathleen & Alam, Todd M. Multivariate Analysis and Quantitation of (17)O-NMR in Primary Alcohol Mixtures, article, July 1, 1999; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc777320/: accessed August 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.