Stochastic dynamics mass spectrometry of caffeine metabolites - Ivanova, Bojidarka
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The term structural analysis shall be used to refer to innovative stochastic dynamics mass spectrometric equations utilised for determining three-dimensional molecular structures of caffeine metabolites and theoretically predict their mass spectra. The study examines caffeine; uric acid, 1-methyl-, 1,2-, 1,7-, and 3,7-dimethyl-uric acid; xanthine; 1-, 3-, and 7-methyl-xanthine; para- and hydroxy-xanthines; theacrine; theobromine; guanine; thymine; and theophylline, respectively. It employs ultra-high-resolution electrospray ionisation mass spectrometry and ion mobility spectrometry; high…mehr

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Produktbeschreibung
The term structural analysis shall be used to refer to innovative stochastic dynamics mass spectrometric equations utilised for determining three-dimensional molecular structures of caffeine metabolites and theoretically predict their mass spectra. The study examines caffeine; uric acid, 1-methyl-, 1,2-, 1,7-, and 3,7-dimethyl-uric acid; xanthine; 1-, 3-, and 7-methyl-xanthine; para- and hydroxy-xanthines; theacrine; theobromine; guanine; thymine; and theophylline, respectively. It employs ultra-high-resolution electrospray ionisation mass spectrometry and ion mobility spectrometry; high accuracy quantum chemical static methods and molecular dynamics based on ab initio and density functional theory. Chemometrics assesses degree of statistical correspondence between observable and theoretical data on these equations and analyte measurands.
Autorenporträt
Bojidarka Ivanova (b. 1974, Sofia) who has taught at University of Sofia St. Kliment Ohridski has held appointments, therein, as associated professor of analytical chemistry; also, appointments in Ruth University (Bochum) and Dortmund University. Her works in the chemistry include more than 300 publications, chapters, books and monographs.