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

Abstract

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 inmore » 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.« less

Authors:
Publication Date:
Research Org.:
Houston Univ., TX (USA)
OSTI Identifier:
6962344
Alternate Identifier(s):
OSTI ID: 6962344
Resource Type:
Thesis/Dissertation
Resource Relation:
Other Information: Thesis (Ph. D.)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; GAS CHROMATOGRAPHY; EXPERT SYSTEMS; MASS SPECTROSCOPY; DATA ANALYSIS; HYDROCARBONS; LIQUID COLUMN CHROMATOGRAPHY; MATHEMATICAL MODELS; PH VALUE; QUANTITY RATIO; STRUCTURAL CHEMICAL ANALYSIS; SURFACTANTS; TIME DEPENDENCE; CHROMATOGRAPHY; ORGANIC COMPOUNDS; SEPARATION PROCESSES; SPECTROSCOPY 400102* -- Chemical & Spectral Procedures

Citation Formats

Le, L.T. Development of an expert system for gas chromatography - mass spectroscopy hydrocarbon data interpretation and an equilibrium model for the effect of neutral surfactants in reversed-phase high performance liquid chromatography. United States: N. p., 1987. Web.
Le, L.T. Development of an expert system for gas chromatography - mass spectroscopy hydrocarbon data interpretation and an equilibrium model for the effect of neutral surfactants in reversed-phase high performance liquid chromatography. United States.
Le, L.T. Thu . "Development of an expert system for gas chromatography - mass spectroscopy hydrocarbon data interpretation and an equilibrium model for the effect of neutral surfactants in reversed-phase high performance liquid chromatography". United States.
@article{osti_6962344,
title = {Development of an expert system for gas chromatography - mass spectroscopy hydrocarbon data interpretation and an equilibrium model for the effect of neutral surfactants in reversed-phase high performance liquid chromatography},
author = {Le, L.T.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1987},
month = {1}
}

Thesis/Dissertation:
Other availability
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