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- W2037445437 abstract "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." @default.
- W2037445437 created "2016-06-24" @default.
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- W2037445437 date "2013-04-18" @default.
- W2037445437 modified "2023-09-23" @default.
- W2037445437 title "Improved DFT-Based Interpretation of ESI-MS of Aqueous Metal Cations" @default.
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- W2037445437 doi "https://doi.org/10.1007/s13361-013-0617-x" @default.
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