Stochastic dynamic ultraviolet photofragmentation and high collision energy dissociation mass spectrometric kinetics of triadimenol and sucralose

Ivanova, Bojidarka; Spiteller, Michael

doi:10.1007/s11356-022-24259-z

Cited by 6 publications

(11 citation statements)

References 126 publications

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“…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 .…”

Section: Resultsmentioning

confidence: 99%

“…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 ).…”

Section: Resultsmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

“…It is capable of determining the 3D molecular and electronic structures of chemicals mass-spectrometrically, when it is used complementarily with Arrhenius’s Equation (3). The functionality D ″ SD = f ( D QC ) has shown |r| = 0.9999 4 [ 65 ].…”

Section: Introductionmentioning

confidence: 99%

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

Ivanova

2023

IJMS

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Mass spectrometric innovations in analytical instrumentation tend to be accompanied by the development of a data-processing methodology, expecting to gain molecular-level insights into real-life objects. Qualitative and semi-quantitative methods have been replaced routinely by precise, accurate, selective, and sensitive quantitative ones. Currently, mass spectrometric 3D molecular structural methods are attractive. As an attempt to establish a reliable link between quantitative and 3D structural analyses, there has been developed an innovative formula [DSD″,tot=∑inDSD″,i=∑in2.6388.10−17×Ii2¯−Ii¯2] capable of the exact determination of the analyte amount and its 3D structure. It processed, herein, ultra-high resolution mass spectrometric variables of paracetamol, atenolol, propranolol, and benzalkonium chlorides in biota, using mussel tissue and sewage sludge. Quantum chemistry and chemometrics were also used. Results: Data on mixtures of antibiotics and surfactants in biota and the linear dynamic range of concentrations 2–80 ng.(mL)−1 and collision energy CE = 5–60 V are provided. Quantitative analysis of surfactants in biota via calibration equation ln[D″SD] = f(conc.) yields the exact parameter |r| = 0.99991, examining the peaks of BAC-C12 at m/z 212.209 ± 0.1 and 211.75 ± 0.15 for tautomers of fragmentation ions. Exact parameter |r| = 1 has been obtained, correlating the theory and experiments in determining the 3D molecular structures of ions of paracetamol at m/z 152, 158, 174, 301, and 325 in biota.

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