Stochastic Dynamic Mass Spectrometric Approach to Quantify Reserpine in Solution

Ivanova, Bojidarka; Spiteller, Michael

doi:10.1080/22297928.2020.1865834

Cited by 13 publications

(6 citation statements)

References 53 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%

“…Analytical mass spectrometry is a complex term, referring to three major research tasks of qualitative , quantitative , and structural analyses . However, pursuing the exact chemometrics (|r| = 1) is a challenging analytical task [ 52 , 53 , 54 , 55 , 56 , 57 , 58 ]. Among theoretical model equations that are particularly relevant are those producing exact method performance.…”

Section: Introductionmentioning

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%

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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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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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“…In overcoming the problem there is developed innovative methodology for exact data-processing of MS measurands via model equations ( 1) and (2) [17][18][19][20][21][22][23][24][25]. They are applicable to quantitative and 3D structural analysis of molecules via mass spectrometry.…”

Section: Introductionmentioning

confidence: 99%

Stochastic dynamics mass spectrometric structural analysis of poly(methyl methacrylate)

Ivanova

2024

Univers. J. Carbon Res.

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Polymers such as poly(methyl methacrylate), comprising of all-carbon backbones are regarded as ubiquitous functional materials mainly due to their low cost, unique physical properties, and impressive robustness. The latter properties are results from relative chemical inertness of the polymer backbone carbon–carbon bonds. The highlighted stability crucially challenges not only innovations to plastic recycling polymer materials, but also developments of reliable analytical protocols for determining both quantitatively and structurally polymers. Despite, the fact that there are numerous applications of mass spectrometric methods to polymer science, the analysis involves chiefly annotation of monomers of polymers and additives, owing to the fact that the additives are low molecular weight analytes. The exact structural determining of end-chain groups, particularly highlighting chemically substituted end carbon–carbon bond represents significant challenge even utilizing the superior features of the analytical mass spectrometric instrumentation. This study, in the latter context, illustrates innovative stochastic dynamics approach and model equations capable of not only determining unambiguously substituted carbon–carbon end chain of the entitled polymer but also to predict mass spectra of its derivatives: thus, extending crucially the applicability of the method to many fields of the fundamental scientific and industrial research. The latter claim is argued still at the beginning of the study with the achieved method performances showing |r|=0.99998. The study utilizes experimental and theoretical mass spectrometric data on high resolution electrospray ionization mass spectrometry; high accuracy quantum chemical static methods, molecular dynamics; and chemometrics.

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

Ivanova

Spiteller

2022

Environ Sci Pollut Res

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Stochastic Dynamic Mass Spectrometric Approach to Quantify Reserpine in Solution

Cited by 13 publications

References 53 publications

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

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

Stochastic dynamics mass spectrometric structural analysis of poly(methyl methacrylate)

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

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