Processing of NMR, UV, and IR spectrometric data prior to chemometric simulation by independent component and principal component analysis
- Authors: Monakhova Y.B.1, Tsikin A.M.1, Mushtakova S.P.1
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Affiliations:
- Institute of Chemistry
- Issue: Vol 71, No 6 (2016)
- Pages: 554-560
- Section: Articles
- URL: https://journals.rcsi.science/1061-9348/article/view/181754
- DOI: https://doi.org/10.1134/S1061934816060113
- ID: 181754
Cite item
Abstract
We consider methods for the mathematical preprocessing of signals in the spectrometric analysis of multicomponent mixtures using chemometric algorithms aimed at adjusting the baseline, experimental noise, and random shift of spectral bands. Practical examples of using simple mathematical operations (scaling, centering, derivatization) are given. The effectiveness of algorithms is illustrated by a wide range of spectroscopic signals (electronic absorption, IR, and NMR spectra) combined with chemometric methods of principal component analysis and independent component analysis.
Keywords
About the authors
Yu. B. Monakhova
Institute of Chemistry
Author for correspondence.
Email: yul-monakhova@mail.ru
Russian Federation, Saratov, Astrakhanskaya ul. 83, Saratov, 410012
A. M. Tsikin
Institute of Chemistry
Email: yul-monakhova@mail.ru
Russian Federation, Saratov, Astrakhanskaya ul. 83, Saratov, 410012
S. P. Mushtakova
Institute of Chemistry
Email: yul-monakhova@mail.ru
Russian Federation, Saratov, Astrakhanskaya ul. 83, Saratov, 410012