A mass spectrometric stochastic dynamic diffusion approach to selective quantitative and 3D structural analyses of native cyclodextrins by electrospray ionization and atmospheric pressure chemical ionization methods

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

“…Conversely, the quantification of the m/z-values which have limitations in context unambiguous sensitive determination of common species with respect to different chemical content of the ESI-MS continuum, the analysis of D SD parameters provide not only highly accurate, precise and sensitive determination of common species and their isotopes, but, importantly the analysis if highly selective. The results from this study agree excellent with the quantification of the MS intensity of cyclodextrins within the low m/z-values [1]. They provide further pro-arguments our innovative strategy and model relations and their significant applicability to selective quantitative and 3D structural analyses of complex multicomponent systems.…”

“…This is a common approach to fit calculated diffusions to corresponding experimental data depending on the theoretical diffusion concept. Within the framework of our theory the fitting of the experimental relationship (I -〈I〉) 2 = f(t) is carried out by nonlinear SineSqr function yielding to excellent-to-exact correlation coefficients between theoretical and the experimental curves [1][2][3][4][5][6] (See Figures A4, A5 and A7, as well; Appendix A in ESM). Obviously, the nonlinear function is utilized as a flexible strategy that approximates the experimental pattern exactly from the perspective of the chemometrics.…”

“…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.…”

“…(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.…”