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Papers by Re Carhart
Analytical Chemistry, 1975
Determination of the structure of each contributor to a complex mixture without prior separation ... more Determination of the structure of each contributor to a complex mixture without prior separation is illustrated. Successful analysis of eight naturally occurring mixtures of estrogenic steroids has been accomplished via computerized interpretation of a variety of mass spectral data acquired on underivatized, unseparated mixtures. These data include high resolution mass spectra, low ionizing voltage spectra, and metastable ion spectra. Judicious selection of these data on metastable ions sufficient to distinguish among candidate molecular structures is shown to yield improved performance with concomitant reduction in sample consumption and analysis time. This approach complements conventional methods of analysis of such mixtures as it offers greater structural specificity whereas the technique of combined gas chromatography-low resolution mass spectrometry applied to the analysis of derivatized samples is better suited for quantitation and detection of trace components. he identities and distributions of estrogens in (7) C.
Journal of Chemical Information and Computer Sciences, 1985
A simple type. of substructure called an atom pair is defined in terms of the atomic environments... more A simple type. of substructure called an atom pair is defined in terms of the atomic environments of, and shortest path separations between, all pairs of atoms in the topological representation of a chemical structure. An algorithm is presented for computing atom pairs from such a representation. Two applications of atom pairs to structure-activity problems are described. In the first, a measure of similarity between compounds is defined, and the use of this measure in probing large databases of structures is discussed. In the second, a heuristic technique called trend vector analysis is described. The trend vector summarizes the correlation, within a set of structures, of the Occurrence of atom pairs of different types with measured biological activity. These correlations can be used to estimate the biological activity of new compounds. A comparison of trend vector analysis with discriminant plane analysis is presented for one series of compounds.
... Experimental and Theoretical Investigation of Controlling Regimes During Lean Oxidation of Me... more ... Experimental and Theoretical Investigation of Controlling Regimes During Lean Oxidation of Methane and Propylene on Pt/Al2O3 Monolith Reactors. Saurabh Y Joshi , Yongjie Ren , Michael P Harold , and Vemuri Balakotaiah. Ind. Eng. Chem. Res. ...
Analytical Chemistry, 1975
Determination of the structure of each contributor to a complex mixture without prior separation ... more Determination of the structure of each contributor to a complex mixture without prior separation is illustrated. Successful analysis of eight naturally occurring mixtures of estrogenic steroids has been accomplished via computerized interpretation of a variety of mass spectral data acquired on underivatized, unseparated mixtures. These data include high resolution mass spectra, low ionizing voltage spectra, and metastable ion spectra. Judicious selection of these data on metastable ions sufficient to distinguish among candidate molecular structures is shown to yield improved performance with concomitant reduction in sample consumption and analysis time. This approach complements conventional methods of analysis of such mixtures as it offers greater structural specificity whereas the technique of combined gas chromatography-low resolution mass spectrometry applied to the analysis of derivatized samples is better suited for quantitation and detection of trace components. he identities and distributions of estrogens in (7) C.
Journal of Chemical Information and Computer Sciences, 1985
A simple type. of substructure called an atom pair is defined in terms of the atomic environments... more A simple type. of substructure called an atom pair is defined in terms of the atomic environments of, and shortest path separations between, all pairs of atoms in the topological representation of a chemical structure. An algorithm is presented for computing atom pairs from such a representation. Two applications of atom pairs to structure-activity problems are described. In the first, a measure of similarity between compounds is defined, and the use of this measure in probing large databases of structures is discussed. In the second, a heuristic technique called trend vector analysis is described. The trend vector summarizes the correlation, within a set of structures, of the Occurrence of atom pairs of different types with measured biological activity. These correlations can be used to estimate the biological activity of new compounds. A comparison of trend vector analysis with discriminant plane analysis is presented for one series of compounds.
... Experimental and Theoretical Investigation of Controlling Regimes During Lean Oxidation of Me... more ... Experimental and Theoretical Investigation of Controlling Regimes During Lean Oxidation of Methane and Propylene on Pt/Al2O3 Monolith Reactors. Saurabh Y Joshi , Yongjie Ren , Michael P Harold , and Vemuri Balakotaiah. Ind. Eng. Chem. Res. ...