Mass spectrometric stochastic dynamic 3D structural analysis of mixture of steroids in solution – Experimental and theoretical study

Stochastic Dynamic Mass Spectrometric Quantitative and Structural Analyses of Pharmaceutics and Biocides in Biota and Sewage Sludge

“…Details of the statistical parameters A i are presented in Figure S20 . Calculation tasks have been discussed previously [ 55 , 56 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 ]. The latter figure illustrates the relation between the D ′ SD and D″ SD parameters, showing |r| = 0.9995 3 .…”

“…The calculation of the D QC parameters of Equation (3) has been discussed [ 61 , 63 , 65 , 66 ]. However, we need to discuss the correlation between the 3D molecular conformation of MS ions and their energetics, thus highlighting the advantages of Equation (3), consisting of significant sensitivity and selectivity and capable of distinguishing quantitatively among molecular structures, exhibiting subtle electronic effects ( Table S15 ).…”

“…The difference in the energetics of molecular ion [M+H] + of PARA and d 3 -PARA is of the same magnitude order (∆E TOT = |0.01| a.u.). In these and many more cases of ions [ 60 , 61 , 63 , 65 , 66 ], there is provided ample proof favoring Equation (3) as a sensitive and selective tool, allowing us to distinguish among molecular species exhibiting comparable energetics. There are almost identical ∆E TOT ions of tautomers of PARA and d 3 -PARA ( Figure S15 ).…”

“…How do we address this problem? It has been considered via innovative stochastic dynamic Equations (1) and (2), capable of exact quantifying analytes [ 55 , 56 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 ]. Formula (2) is derived from Equation (1), where ‘I’ denotes the intensity of the MS peak.…”

“…Formula (2) overcomes a set of difficult classical quantitative MS concepts [ 55 , 56 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 ]. Superior chemometrics is explained with the help of Formula (2) to quantify exactly the fluctuations in measurands in a short period of scan time.…”