The paper serves two goals. Its first aim is to approach mass spectrometric measurands such as mass-to-charge and peak intensity variables of molecular isotopologues of halogenated pharmaceutics diclofenac (1) and loratadine (2) with respect to experimental conditions of measurements, involving collision energy and concentration of the presented formic acid; if any via our stochastic dynamic method and model equation . In addition, it is tested its most recently derivative formulas and , connecting among experimental measurands with respect to experimental conditions of measurements, particularly, accounting for the collision energy values and concentration of formic acid. So far, the latter two models have been tested on only two molecular models of labetalol and acetaminophen. Secondly, the first shown equation is used to determine 3D molecular and electronic structures of the analytes, mass spectrometrically. The task is carried out via its complementary application with the Arrhenius’s equation. Those two domains constitute the fundamental background of the analytical mass spectrometry consisting in quantitative and 3D structural analysis of analytes, which are approaches only employing one and the same stochastic dynamic equation. There are used ultra-high resolution electrospray ionization mass spectrometric data in addition to high accuracy quantum chemical static methods as well as molecular dynamics. Tests of chemometrics are employed, as well.
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Quantitative relations among measurands of molecular isotopologues of halogenated pharmaceutics – stochastic dynamic mass spectrometric approach
Published: 01 November 2023 by MDPI in 9th International Electronic Conference on Medicinal Chemistry session Novel and Sustainable approaches in Medicinal Chemistry
Keywords: mass spectrometry; stochastic dynamics; isotopologues; diclofenac; loratadine