Science, Nature & Maths      Chemistry

Stochastic dynamics mass spectrometry of caffeine metabolites

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Book Details
Language
English
Publishers
LAP LAMBERT Academic Publishing (19 April 2024)
Weight
0.36 KG
Publication Date
19/04/2024
ISBN-10
620748567X
Pages
240 pages
ISBN-13
9786207485673
Dimensions
15 x 1.4 x 22 cm
SKU
9786207485673
Author Name
Bojidarka Ivanova (Author)
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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 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.

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