Stochastic dynamics mass spectrometric determination of ferrocenes

Abstract

The paper treats stochastic dynamics mass spectrometric formulas of exact data-processing of measurands; thus, answering a question: How can be inferred reliably analyte identification and annotation from mass spectrometric measurands when omics-methods produce comparable performances among structurally similar analytes? Omics-methods are treated in context of instrumental measurements and data-processing. Exact quantitative and multi-dimensional structural mass spectrometric-based methods for metabolomics contributes crucially to understand biochemical mechanisms, because of metabolites are downstream biochemical products in living systems. Reliable metabolomics provides in-depth knowledge of response within biological fluids and tissues depending on internal and external agents, which is crucial for real time monitoring of human diseases. The study deals with structural analysis of ferroquine and its metabolites in human hepatic models utilizing ultra-high accuracy mass spectrometry, static and molecular dynamics quantum chemical approaches, and chemometrics. It provides excellent-to-exact performances in examining standard organometallics ferrocene and [FeII(L)(CO)2(CH3CN)] (L = 2-(5-oxo-4,6-bis-trimethylsilanyl-3,5-dihydro-1H-cyclopenta[c]pyrrol-2-yl)-ethanesulfonic acid) (|r|=0.99992.) The analysis of ferroquine and its metabolites show |r|=0.99815–0.90814.