title: Band composition analysis: a new procedure for deconvolution of the mass spectra of organometallic compounds.
abstract: A new chemometric procedure called band composition analysis (BCA) designed for the deconvolution of mass spectra of organometallics is proposed. BCA generates theoretical bands T(i), then combines them to obtain a model band M, which is finally compared with the experimental band E. All of these steps are realized with computer assistance. This modeling yields four parameters characterizing the experimental band: theoretical and model variances s(2) (theor) and s(2) (model), a fit factor alpha and a contribution x(i) from the theoretical band. If s(2) (theor) > 20 the band is deemed complex and needs modeling. The values alpha > 90 indicate that there is good agreement between the experimental and model bands. BCA is particularly effective for the modeling of complex isotopic bands often present in organometallics. Two illustrations of BCA for tetrabutyltin, C(16)H(36)Sn, and 1,1',2,2',3,3'-hexachloroferrocene, C(10)H(4)Cl(6)Fe, are shown.
authors.affiliation: University of Technology and Agriculture, Faculty of Technology and Chemical Engineering, Seminaryjna 3, 85-326 Bydgoszcz, Poland. jacek@atr.bydgoszcz.pl
authors.forename: Jacek A
authors.initials: JA
authors.lastname: Szymura
authors.forename: Jan
authors.initials: J
authors.lastname: Lamkiewicz
mesh_terms: D005296:Ferrous Compounds / Q000032:analysis; D007091:Image Processing, Computer-Assisted; D007554:Isotopes; D000075163:Metallocenes; D009942:Organometallic Compounds / Q000032:analysis*; D009947:Organotin Compounds / Q000032:analysis; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*
chemical_list: D005296:Ferrous Compounds; D007554:Isotopes; D000075163:Metallocenes; D009942:Organometallic Compounds; D009947:Organotin Compounds; C102881:tetrabutyltin; C004998:ferrocene