The work deals with the incorporation of multivariate computational methods in chemical analysis to allow signal and resolution enhancement. Examples are taken from four analytical techniques, Raman spectroscopy, nuclear magnetic resonance spectroscopy, gas chromatography, and infrared spectroscopy. A general discussion of the multivariate methods that are used is presented in Chapter I. These are correlation, least-squares fitting, and abstract factor analysis. / In chapter II, the feasibility of quantitative resonance Raman spectroscopy with an excimer laser as light source is discussed. To compensate for instrument uncertainty, it is necessary to use an internal standard. In this application, the sharp absorption peaks of the compounds studied make the application of a conventional internal standard particularly difficult because of self reversal. This problem is overcome by the use of least squares fitting to resolve and quantify the overlapped analyte and internal standard bands. / A discussion of signal enhancement in gas chromatography is given in Chapter III. The problems of resolution of heavily overlapped peaks and of quantification of peaks which occur on a shifting baseline are addressed. Simulated data sets are used to investigate the scope of applicability of the computational methods that are used. / Chapter IV discusses the suitability of abstract factor analysis for extraction of information from a set of spectra produced by solid state ('13)C NMR measurements, using the technique of dipolar dephasing. A model compound, glycine, is used in this examination. An organic rich marine sediment sample is analyzed to reveal the applicability of this technique to other interesting systems. / In Chapter V, correlation and least squares fitting are utilized to determine molybdenum trifluorophosphine carbonyl complex mixtures by infrared spectroscopy for the study of scrambling substitution reaction of metal complexes. Results of a series of measurements made on known mixtures are first discussed. The method is then applied to mixtures that were produced by photochemical reactions. Results are compared with those obtained by gas chromatographic measurements. Values of thermal equilibrium constants from both techniques are presented. The degree of scrambling substitutions of the ligands PF(,3) and CO are discussed. / Source: Dissertation Abstracts International, Volume: 48-03, Section: B, page: 0731. / Thesis (Ph.D.)--The Florida State University, 1987.
| Identifer | oai:union.ndltd.org:fsu.edu/oai:fsu.digital.flvc.org:fsu_76093 |
| Contributors | LIN, LIANG-TSAIR., Florida State University |
| Source Sets | Florida State University |
| Detected Language | English |
| Type | Text |
| Format | 133 p. |
| Rights | On campus use only. |
| Relation | Dissertation Abstracts International |
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