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  • Chemistry  (2)
  • correlation analysis  (2)
  • General Chemistry
  • Gonadotrops
  • Liquid chromatography
  • Magnetism
  • Seismology
  • 2005-2009
  • 2000-2004  (4)
  • 1980-1984
  • 1955-1959
  • 1945-1949
  • 1940-1944
  • 2000  (4)
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  • 2005-2009
  • 2000-2004  (4)
  • 1980-1984
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  • 1945-1949
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  • 1
    ISSN: 1573-904X
    Schlagwort(e): QSPR, Quantitative Structure-Property Relationship ; correlation analysis ; regression models ; molecular modeling
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Purpose. In the present paper, linear and nonlinear models forcomplexation of α- β- and γ-cyclodextrin with guest molecules are developed,with the aim of free energy prediction and interpretation of theassociation process. Methods. Linear and nonlinear regression is used to correlateexperimental free energies of complexation with calculated moleculardescriptors. Molecular modeling supports the interpretation of the results. Results. Highly predictive models are obtained, although the structuralvariability of the compounds used for their deduction is large, reachingfrom synthetic heterocycles to steroids and prostaglandins. Conclusions. The scaled regression coefficients give insight to thecomplexation mechanisms, which appear to be different for the threetypes of cyclodextrins.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 36 (2000), S. 409-423 
    ISSN: 1573-1111
    Schlagwort(e): host-guest systems ; linear regression ; molecular descriptors ; statistical models ; correlation analysis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract In the present work, linear regression models for theprediction of the free energies of complexationbetween guest molecules and β-cyclodextrin arededuced. For 70 compounds (mostly pharmaca), theexperimentally determined 1 : 1 stability constants aretransformed into the respective free energies, whichare then correlated with molecular descriptors. The statistically significant descriptors, which leadto models with remarkable predictive power, indicatethat besides volume, shape and lipophilicity, whichhave the largest contribution to the complexationenergy, complexation is also significantly influencedby the flexibility and the hydrogen bonding capacityof the guest molecule.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    ISSN: 0935-6304
    Schlagwort(e): Comprehensive two-dimensional gas chromatography ; thermal desorption modulator ; temperature programming ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: ---In comprehensive two-dimensional gas chromatography, two individual separations are coupled by means of a rotating thermal desorption modulator interface. The injection pulse introduced via the interface onto the second column should be as short as possible. Parameters affecting the modulator operation are studied. In the set-up used in this study, the temperature of the second column can be programmed independently from that of the first column. Optimization of the second-dimension separation to minimize peak broadening and maximize resolution is discussed and an elegant approach to determine second-dimension retention times using a non-constant modulation frequency is demonstrated. The high separation power of the comprehensive system is demonstrated by the analysis of technical and biota samples containing chlorinated biphenyls and toxaphene.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 309-316 
    ISSN: 0935-6304
    Schlagwort(e): μLC ; FID ; LC-FID ; carbohydrates ; amino acids ; alcohols ; phosphonic acids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: ---The potential of the on-line coupling of microcolumn liquid chromatography (μLC) using aqueous eluents with a flame ionization detector (FID) was evaluated. An eluent-jet interface was modified to allow the efficient introduction of the eluent into the FID. The potential of the method is demonstrated by the μLC-FID determination of lower alcohols and bis(2-hydroxyethylthio)alkanes on porous and non-porous stationary phases, respectively. Flow injection analysis (FIA)-FID experiments with highly polar, thermolabile, semi-volatile and non-volatile compounds like amino acids, organic acids, alkylphosphonic acids, and carbohydrates showed the developed configuration to be a promising approach for the detection of a wide range of analytes. Compared with a nebulization interface, the eluent-jet interface showed 4-10 times higher peaks for citric acid. Detection limits by FIA for all compounds were in the range of 0.2-5 ng injected. With ribose as test compound, plots of peak height vs. amount injected showed good linearity (r2 〉 0.999) in the range of 75-12,000 μg/mL. The repeatability showed relative standard deviations of less than 5%.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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