NDLI: Computational comparison of theoretical and experimental molecular spectra using an integral transformation in solving analytical problems

Content Provider	Springer Nature Link
Author	Gribov, L. A. Barav, V. I. Poteshnyi, D. I.
Copyright Year	2011
Abstract	The problem of the comparison of computed and experimental curves of the distribution of absorption and transmission coefficients or absorbances is considered on examples of infrared spectra. A technique based on the mathematical smoothing of the spectral curve by introducing an instrument function is applied. It is shown that this results in a significant increase in the correlation coefficient between the theoretical and experimental spectral curves because of the reduction of the effect of intrinsic errors of the theoretical models and of the variability of experimental conditions. This property can be used to develop procedures for the identification of individual compounds and mixture components and for their quantitative determination without using certified reference samples of composition and reference samples at all.
Starting Page	112
Ending Page	118
Page Count	7
File Format	PDF
ISSN	10619348
Journal	Journal of Analytical Chemistry
Volume Number	66
Issue Number	2
e-ISSN	16083199
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2011-02-20
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	standardless spectrochemical analysis correlation coefficient mathematical transformation of spectra Analytical Chemistry
Content Type	Text
Resource Type	Article
Subject	Analytical Chemistry

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Computational comparison of theoretical and experimental molecular spectra using an integral transformation in solving analytical problems