Development of an expert system for gas chromatography : mass spectrometry, hydrocarbon data interpretation and an equilibrium model for the effect of neutral surfactants in reversed-phase high performance liquid chromatography

dc.contributor.advisorDeming, Stanley N.
dc.contributor.committeeMemberZlatkis, Albert
dc.contributor.committeeMemberWentworth, Wayne E.
dc.contributor.committeeMemberWendlandt, Wesley W.
dc.contributor.committeeMemberMiddleditch, Brian S.
dc.creatorLe, Lan T.
dc.date.accessioned2024-01-05T20:33:04Z
dc.date.available2024-01-05T20:33:04Z
dc.date.copyright1988-08-24
dc.date.issued1987
dc.description.abstractAn expert system computer program has been developed to automatically arrive at decisions normally made by a highly specialized highly skilled analytical chemist in the routine interpretation of data from a Gas Chromatography/Mass Spectrometry (GC/MS) data system. The specific purpose of the expert system is to set chemical limits within which the system accepts one or more of nine candidate compounds ("spectral matches") provided by a commercially available data system. This is accomplished by assuming that each gas chromatographic peak might be a mixture; deconvoluting each peak using mass spectral "type analysis" into as many as 3 possible components of each of as many as 8 different types; and assigning a carbon number range to each possible component based on its elution time. A library identification is assigned if and only if (a) it is within these type and carbon number limits, and (b) the corresponding deconvoluted spectrum also show a good "match" or "fit" with the library spectrum. If the library identifications are unacceptable, the component is assigned a generic identification in terms of component type and carbon number. The expert system was constructed to retain the human expert's knowledge and to reduce the need for the expert whose specialized skills can be used more productively in non-routine areas. The effect of solute ionization and the concentrations of nonionic and zwitterionic (neutral but charged) surfactants on the retention times of weak acids, bases, and ampholytes in reversed-phase high performance liquid chromatography was investigated. An equilibrium model based upon interaction among eluent and solutes is derived to predict the retention behavior. [...]
dc.description.departmentChemistry, Department of
dc.format.digitalOriginreformatted digital
dc.format.mimetypeapplication/pdf
dc.identifier.other17734523
dc.identifier.urihttps://hdl.handle.net/10657/15798
dc.language.isoen
dc.rightsThis item is protected by copyright but is made available here under a claim of fair use (17 U.S.C. Section 107) for non-profit research and educational purposes. Users of this work assume the responsibility for determining copyright status prior to reusing, publishing, or reproducing this item for purposes other than what is allowed by fair use or other copyright exemptions. Any reuse of this item in excess of fair use or other copyright exemptions requires express permission of the copyright holder.
dc.subjectGas chromatography--Data processing
dc.subjectMass spectrometry--Data processing
dc.titleDevelopment of an expert system for gas chromatography : mass spectrometry, hydrocarbon data interpretation and an equilibrium model for the effect of neutral surfactants in reversed-phase high performance liquid chromatography
dc.type.dcmiText
dc.type.genreThesis
dcterms.accessRightsThe full text of this item is not available at this time because it contains documents that are presumed to be under copyright and are accessible only to users who have an active CougarNet ID. This item will continue to be made available through interlibrary loan.
thesis.degree.collegeCollege of Natural Sciences and Mathematics
thesis.degree.departmentChemistry, Department of
thesis.degree.disciplineChemistry
thesis.degree.grantorUniversity of Houston
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy

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