Stochastic dynamic electrospray ionization mass spectrometric diffusion parameters and 3D structural determination of complexes of AgI–ion – Experimental and theoretical treatment

Electrospray ionization mass spectrometric solvate cluster and multiply charged ions: a stochastic dynamic approach to 3D structural analysis

“…The current paper addresses the 3D structural analysis of solvate clusters and multiply charged species in presence of Zn II -ion containing metal-organics of small molecules by means of electrospray ionization mass spectrometry (ESI-MS) and our model formulas (1)- (4) developed more recently [1][2][3][4][5] as powerful approaches to treat quantitatively the experimental variable intensity (I) of analyte's peaks.…”

“…What is obtained as analytical information by these equations is highly accurate, precise, selective and sensitive quantification of the measurable variable depending on the analyte concentration in solution (C M ) [4][5][6] and the temperature (T) by introducing the D SD -parameter as mentioned above. Equation (4) has been written as a conjunction between the statistical parameter A i obtained as a result from the SineSqr fitting of the experimental function (I -〈 I〉) 2 = f(t) and the D SD -parameter within the framework of the empirical modification of the characteristic function diffusion in the forward Fokker-Planck equation, which we have carried out [5]. Equation (4) aims at explaining the physical meaning of the statistical parameter.…”

“…shows |r|= 0.9900-0.9995 [4,5], while the chemometrics according to Eq. (3) yields to |r|> 0.9999 4 [6].…”

“…(3) yields to |r|> 0.9999 4 [6]. This contribution offers the reader a study of solvate species and multiply charged solvent containing complexes, which quantitative and structural determination by mass spectrometry represents significant analytical challenge, despite, superior method performances of the instrumentation [1][2][3][4][5] At first consideration the reader might suppose that the observation of such clusters and multiply charged cations are a typical phenomenon under ESI-MS conditions. Thus, this issue, presumably, can be regarded as a well-studied problem, due to enormous effort devoted to develop MS methodology for analytical purposes over decades [7][8][9][10][11][12][13][14][15][16].…”

“…To sum up, throughout this paper we puts a very strong emphasis on applicability of our stochastic dynamic (SD) concept [1][2][3][4][5][6] and Eqs. (1), (2) and (4) to quantity and determine 3D structurally not only molecular ions of analytes, but also very complex and challenging from the perspective of the experimental MS and theoretical quantum chemistry analytes such as clusters of charged solvents and multiply charged species.…”