Chemometric classification of low-resolution spectra of organic iron derivatives
Ernest K. PUJSZO, Jacek A. SZYMURA, Jan LAMKIEWICZ – Faculty of Chemical Technology and Engineering, University of Technology and Life Sciences, Bydgoszcz; Irena SZYMURA – University of Warmia and Mazury, Olsztyn

Please cited as: CHEMIK 2011, 65, 4, 267-272

This work reports the results of chemometric analysis of 33 low-resolution mass spectra of iron organic derivatives performed to accomplish their classification. Two computer programs had been applied, i.e. MassFeatGen (with modified values of spectral features) and R (for principal component analysis, PCA). Such approach, which has been used routinely only for mass spectra of typical organic compounds, appeared to be effective also for organometalics of iron due to similarity of iron and carbon isotopic profiles. Present study enabled division of all investigated spectra on two classes representing: Ist ?carbonyl compounds and II nd ? non-carbonyl compounds.

Keywords: low-resolution mass spectrometry, chemometics analysis, mass spectra classification, iron organic derivatives