Determination of the oxidation state of iron by X-ray fluorescence spectroscopy using chemometric approaches
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A possibility of identification of the oxidation state of iron by wavelength dispersive X-ray fluorescence spectroscopy using both the position and intensity of L α and L β spectral lines of iron and by principal component analysis score data obtained by the decomposition of the spectral region corresponding to spectral L-series lines of iron is demonstrated. The application of scores ensures a more reliable identification in comparison with line parameters (position and intensity). Two approaches based on projection on latent structures (PLS) regression for the determination of the concentration of iron in different oxidation states are proposed. The first approach consists in using reference models with compositions similar to those of analyzed samples. In the second approach, PLS regression was build using model spectra obtained from spectra of readily available iron compounds.
KeywordsX-ray fluorescence spectroscopy oxidation state chemometrics K-nearest neighbors algorithm projection on latent structures principal component analysis
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- 8.Barinskii, R.L. and Nefedov, V.I., Rentgenospektral’noe opredelenie zaryada atomov v molekulakh (X-Ray Spectral Determination of the Charge of Atoms in Molecules), Moscow Nauka, 1966.Google Scholar
- 9.Mazalov, L.N., Rentgenovskie spektry (X-Ray Spectra), Novosibirsk Inst. Neorg. Khim., Sib. Otd., Ross. Akad. Nauk, 2003.Google Scholar
- 10.Batrakov, Yu.F., Bogdanov, R.V., Puchkova, E.V., and Sergeev, A.S., Radiochemistry, 2000, vol. 42, no. 2, p. 112.Google Scholar
- 17.Rodionova, O.E. and Pomerantsev, A.L., Chemometrics in analytical chemistry. www.chemometrics.ru/ materials/articles/chemometrics_review.pdf. Cited July 20, 2016.Google Scholar
- 18.Pomerantsev, A.L., Classification, ch. 3.4 SIMCA. http://rcs.chemometrics.ru/Tutorials/classification.htm# Ch3.4. Cited April 21, 2016.Google Scholar