AB-INITIO CALCULATIONS OF THE ABSOLUTE INTENSITIES OF ABSORPTION-BANDS IN INFRARED-SPECTRA AND THE BOOTSTRAP METHOD IN THE QUANTITATIVE-ANALYSIS OF INDIVIDUAL SUBSTANCES AND LOW-COMPONENT MIXTURES USING MATHEMATICAL STANDARDS

It is shown that ab initio calculations of the absolute intensities of absorption bands and their sums can be used for the determination of individual substances and for the analysis of low-component mixtures b y IR spectroscopy with averaging the analytical results over separate spectral intervals using the bootstrap method, which represents one of the computer-oriented statistical methods. The results of quantitativ e analysis are essentially improved in comparison to those obtained pr eviously using semiempirical calculations without additional: statisti cal treatment.