Stochastic dynamic electrospray ionization mass spectrometric diffusion parameters and 3D structural analysis of coordination species of copper(II) ion with glycylhomopentapeptide and its dimeric associates

Ivanova, Bojidarka; Spiteller, Michael

doi:10.1016/j.molliq.2019.02.116

Cited by 11 publications

(21 citation statements)

References 34 publications

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“…The repeatability is evaluated, as well. Three independent measurements of two replicated crystalline samples of (1) and (2) are processed by chemometrics. The convention [56][57][58][59][60][61] is used to calculate the repeatability and reproducibility.…”

Section: Determination Of Statistical Parameters Repeatability and Rementioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…(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].…”

Section: Introductionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

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

Ivanova

Spiteller

2020

SN Appl. Sci.

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The data analyzed in this paper are on quantitative and 3D structural determination of ionic ensembles and multiply charged solvates ions of type [(Cl)(H 2 O) x (H 3 O) y (CH 3 CN) z ] + , [(Cl)(O 2) x (CH 3 OH) y (NH 4) z ] + , [(O 2) x (H 2 O)(H 3 O)(CH 3 CN)] + n and [(Cl) (H 2 O) 2 (H 3 O)(CH 3 CHN 2)] + observable under electrospray ionization conditions in presence of Zn II-ion containing metalorganics, where x = y = z = 1-3 are the number of molecules, respectively, ions participating into each of the interacting ensemble, while "n" denotes the number of interacting ensembles forming the more complex ionic clusters. The major theoretical problem we have to deal with is the applicability of our more recently developed stochastic dynamic concept and formulas connecting among the mass spectrometric variable intensity, the so-called stochastic dynamic diffusion parameters (D SD), the temperature (T) and the analyte concentration in solution to such challenging molecular/ionic systems from the perspective of molecular structure. The D SD parameters of analyte ions correlate linearly with the socalled quantum chemical diffusion parameters (D QC) according to the Arrhenius's theory. The work has demonstrated persuasively that these equations are capable of providing reliable analytical information about so complex ensembles of interacting species. It shows their significant advantages as analytical approaches, amongst other rival concepts, to quantify the mass spectrometric outcome intensity highly accurately, selectively, precisely and sensitively. The thermodynamics parameters of common reactions of the following ionic species observable under electrospray ionization experimental conditions of some tetrachlrozinc(II) complex ions of metal-organics are examined. These are the ions [(Cl) (H 2 O)(H 3 O) 2 (CH 3 CN) 3 ] + (m/z 214/216), [(Cl)(H 2 O)(H 3 O) 2 (CH 3 CN) 2 ] + (m/z 173/175), [(Cl)(H 2 O) 2 (H 3 O) 2 (CH 3 CN)] + (m/z 150/152), [(Cl)(H 2 O)(H 3 O) 2 (CH 3 CHNH] + (m/z 134/136,) [(Cl)(H 2 O) 2 (H 3 O)(CH 3 CHNH 2 ] + , [(Cl)(H 2 O)(H 3 O) 2 (CH 3 CN] + (m/z 132/134,) [(Cl) (H 2 O) 2 (H 3 O) 2 (CH 3 CN] + (m/z 183/185), [(CH 3 OH)(H 2 O) 5 (NH 4)(CH 3 CN) 3 ] + 3 (m/z 263,) and [(CH 3 OH)(H 2 O)(H 3 O)(CH 3 CN)] + 31 (m/z 110,) respectively.

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Section: Determination Of Statistical Parameters Repeatability and Rementioning

confidence: 99%