par Bogatko, Stuart 
;Cauet, Emilie ;Geerlings, Pau̧l
Référence Journal of the American Society for Mass Spectrometry, 24, 6, page (926-931)
Publication Publié, 2013-06
;Cauet, Emilie ;Geerlings, Pau̧lRéférence Journal of the American Society for Mass Spectrometry, 24, 6, page (926-931)
Publication Publié, 2013-06
Article révisé par les pairs
| Résumé : | We present results showing that our recently developed density functional theory (DFT)-based speciation model of the aqueous Al3+ system has the potential to improve the interpretations of ESI-MS studies of aqueous metal cation hydrolytic speciation. The main advantages of our method are that (1) it allows for the calculation of the relative abundance of a given species which may be directly assigned to the signal intensity in a mass spectrum; (2) in cases where species with identical m/z ratios may coexist, the assignment can be unambiguously assigned based on their theoretical relative abundances. As a demonstration of its application, we study four pairs of monomer and dimer aqueous Al3+ species, each with identical m/z ratio. For some of these pairs our method predicts that the dominant species changes from the monomer to the dimer species under varying pH conditions. [Figure not available: see fulltext.] © 2013 American Society for Mass Spectrometry. |
